Gaussian 16 GINC-GARGANTILLA APULGAR Optimization penthiopyrad_2 CONF365 water EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 94 94 656 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C16H20F3N3OS)] C1[X(C16H20F3N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 339.2509095999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5511,.3153,2.5839;-4.0955,1.7017,-2.4899;-3.2922,2.4662,-.6519;-1.9825,2.041,-2.31;-.6529,1.5803,.2269;.009,-.3949,1.1071;-3.3428,-1.8353,-.9976;-3.7405,-.7099,-1.5728;2.7613,-1.7198,.8199;3.8596,-1.4045,-.2033;3.5574,-.2667,-1.1778;2.3824,-.5137,1.6245;3.1791,-2.8831,1.7191;4.7669,-.0166,-2.0715;2.3211,-.5453,-2.0239;1.1639,.095,1.7402;1.1744,1.2386,2.5947;2.4045,1.4754,3.1127;-.8134,.3768,.3571;-1.9268,-.3278,-.2923;-2.8966,.2103,-1.1628;-2.2705,-1.6641,-.2205;-3.0613,1.6085,-1.6505;-4.0943,-3.0586,-1.1817;1.8684,-2.0369,.2737;4.0591,-2.3184,-.774;4.7882,-1.1796,.3342;3.3751,.6446,-.5972;3.3798,-3.7736,1.1217;4.0862,-2.6517,2.2811;2.3965,-3.1314,2.4365;4.5924,.8201,-2.7504;5.6581,.2163,-1.4855;4.9948,-.8935,-2.6829;2.1532,.2543,-2.7479;2.4284,-1.4785,-2.5831;1.4136,-.625,-1.4241;.3054,1.8389,2.8178;-.1309,-1.3928,1.1198;2.6964,2.2655,3.787;-1.8373,-2.4904,.3199;-4.5134,-3.0713,-2.1832;-4.8979,-3.127,-.4512;-3.4278,-3.9079,-1.0644; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3051572/Gau-17016.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3051572/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/C #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 penthiopyrad_2 CONF365 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 41 42 43 44 32 19 19 19 16 14 14 14 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 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 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 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 -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 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7243 1.7147 1.3353 1.3365 1.3363 1.2211 1.4052 1.3544 1.0077 1.325 1.3353 1.4475 1.3142 1.5338 1.4985 1.5286 1.0937 1.5283 1.0957 1.0962 1.5245 1.5238 1.0958 1.367 1.091 1.0919 1.0903 1.0915 1.0917 1.093 1.0917 1.0932 1.0908 1.4276 1.3556 1.0795 1.079 1.469 1.4099 1.3817 1.4899 1.0782 1.0858 1.0882 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.5012 123.3551 116.9791 119.1408 112.6347 120.449 126.817 105.4563 111.9512 110.6788 108.1242 111.4559 107.1636 107.231 115.8974 107.8421 108.7633 108.9531 109.1122 105.8008 109.8177 112.2331 108.3142 110.3742 107.83 108.1356 120.9498 110.0619 128.9882 110.4482 111.6277 111.3592 107.5767 107.8444 107.8159 111.316 111.5885 111.2087 107.5092 107.4797 107.5298 111.0474 111.1298 112.5227 107.5201 106.8737 107.4951 122.6325 123.7143 113.622 112.0493 124.2819 123.6626 111.7604 120.481 127.7548 122.7407 121.6828 115.5759 127.681 129.0121 103.3015 111.5387 118.9472 129.5123 107.0671 121.068 131.8648 106.922 107.0016 110.9083 107.4865 112.1372 112.0914 109.1266 110.5625 109.1855 109.473 109.1083 109.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 4 179.4093 -0.6485 0.6468 179.9832 -129.9459 52.2179 41.6563 -136.18 -3.8562 176.4391 -175.2864 5.0088 0.4246 177.0421 -0.3947 179.4991 -176.7519 3.1419 34.3581 -86.1025 153.5363 -149.5425 89.997 -30.3642 -0.2873 179.2702 -55.7055 -178.0881 67.6159 179.2888 56.9062 -57.3898 62.1146 -60.268 -174.564 -59.3729 120.6968 65.2019 -114.7283 -177.7651 2.3046 -58.9134 60.7254 -178.7133 175.8009 -64.5603 56.0009 58.8088 178.4476 -60.9911 176.5982 -60.2337 59.0746 -61.6086 61.5595 -179.1322 53.4596 176.6277 -64.064 -177.6436 -57.5297 62.5369 58.1018 178.2156 -61.7177 -59.8187 60.2952 -179.6381 -177.0402 -57.4016 63.2065 -54.1855 65.4531 -173.9388 63.547 -176.8144 -56.2063 -177.5327 0.5029 2.4036 -179.5608 177.9837 -1.1423 -0.0275 -179.1535 -0.4693 -179.7459 178.6631 -0.6135 2.9212 -178.0692 -177.3706 1.639 179.269 -0.2291 0.0597 -179.4384 -179.0017 1.1206 0.193 -179.6848 -0.7645 118.6944 -120.2938 178.702 -61.8391 59.1727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 680 A 656 A 1038 680 2341.6943350491 44 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= 656 RedAO= T EigKep= 1.14D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 8.44D-07 NBFU= 654 Berny optimization. local minimum Step number 26 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00359 0.00381 0.00386 0.00446 0.00475 0.00807 0.01108 0.01138 0.01227 0.01553 0.01703 0.01771 0.01929 0.02050 0.02091 0.02278 0.02396 0.02476 0.02512 0.02928 0.03407 0.03475 0.03741 0.03953 0.04408 0.04455 0.04830 0.05002 0.05118 0.05384 0.05472 0.05523 0.05542 0.05609 0.05646 0.05679 0.06636 0.07101 0.07688 0.07848 0.08889 0.10911 0.11087 0.13017 0.14744 0.15725 0.15918 0.15966 0.15973 0.15988 0.15999 0.16002 0.16005 0.16006 0.16008 0.16034 0.16072 0.16084 0.16201 0.16422 0.17159 0.17381 0.18338 0.21632 0.22538 0.22625 0.22916 0.23943 0.24729 0.24766 0.24855 0.25015 0.25105 0.25334 0.25438 0.25913 0.26863 0.27159 0.29186 0.29724 0.30098 0.30309 0.30555 0.30744 0.32089 0.32623 0.33452 0.34110 0.34164 0.34347 0.34455 0.34477 0.34595 0.34611 0.34636 0.34658 0.34715 0.34753 0.34833 0.35025 0.35302 0.35337 0.35484 0.36045 0.36118 0.36256 0.36650 0.37375 0.38589 0.40442 0.42895 0.45514 0.46438 0.46804 0.47893 0.50945 0.53495 0.54976 0.55858 0.57069 0.58337 0.58458 0.62156 0.92105 0.93104 -5.05097479e-09 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 R44 R45 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D103 D104 D105 D106 D107 3.30776 3.28369 2.55214 2.56668 2.56032 2.33608 2.68035 2.57443 1.91185 2.54246 2.54616 2.75832 2.51217 2.92737 2.85322 2.90365 2.06706 2.90731 2.07326 2.07171 2.89804 2.90074 2.07030 2.59753 2.06515 2.06902 2.06541 2.06858 2.06832 2.07137 2.06582 2.07139 2.06471 2.70439 2.57152 2.04299 2.04126 2.78655 2.67507 2.62348 2.82567 2.03817 2.05907 2.05968 2.05607 1.61164 2.14541 2.03880 2.04604 1.96122 2.09862 2.22322 1.83351 1.94267 1.92791 1.88795 1.96164 1.87041 1.86935 2.02473 1.88498 1.88347 1.89343 1.91033 1.86011 1.92435 1.95265 1.89128 1.92231 1.87584 1.89528 2.12417 1.90904 2.24845 1.91925 1.94385 1.94336 1.87569 1.89104 1.88852 1.93731 1.94234 1.93351 1.88472 1.88119 1.88241 1.93536 1.92346 1.96244 1.88405 1.87444 1.88127 2.14167 2.14474 1.99676 1.96066 2.15435 2.16817 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-0.00003 -0.00005 -0.00015 -0.00013 -0.00015 3.30776 3.28368 2.55212 2.56668 2.56031 2.33607 2.68034 2.57444 1.91185 2.54245 2.54617 2.75832 2.51216 2.92738 2.85322 2.90364 2.06706 2.90731 2.07326 2.07171 2.89804 2.90074 2.07030 2.59753 2.06515 2.06902 2.06541 2.06858 2.06832 2.07137 2.06582 2.07139 2.06471 2.70439 2.57152 2.04299 2.04126 2.78656 2.67506 2.62349 2.82566 2.03817 2.05906 2.05968 2.05606 1.61164 2.14541 2.03881 2.04602 1.96122 2.09862 2.22322 1.83351 1.94268 1.92790 1.88796 1.96165 1.87040 1.86934 2.02474 1.88497 1.88347 1.89342 1.91033 1.86011 1.92436 1.95264 1.89128 1.92231 1.87584 1.89528 2.12418 1.90904 2.24844 1.91925 1.94385 1.94336 1.87568 1.89104 1.88852 1.93732 1.94234 1.93352 1.88471 1.88119 1.88241 1.93536 1.92345 1.96244 1.88405 1.87444 1.88127 2.14167 2.14475 1.99676 1.96066 2.15435 2.16817 1.94661 2.09435 2.24201 2.14530 2.12439 2.01350 2.23332 2.24112 1.80849 1.94981 2.08208 2.25097 1.87171 2.12241 2.28892 1.85729 1.86370 1.95411 1.85991 1.96335 1.95840 1.91052 1.91438 1.88898 1.91732 1.91610 1.91630 3.08005 -0.00719 0.01065 3.13157 -2.13671 1.00900 0.65102 -2.48645 -0.11866 3.02038 -2.90503 0.23401 -0.00870 3.11714 0.00767 3.13288 -3.11680 0.00841 1.00743 -1.09741 3.09536 -2.15249 2.02585 -0.06457 0.00637 3.12293 -1.16078 2.99361 0.98903 2.93044 0.80165 -1.20293 0.88965 -1.23915 3.03946 -1.47312 1.60265 0.69996 -2.50746 2.74902 -0.45839 -1.06835 1.00898 3.11863 3.03362 -1.17223 0.93742 0.98393 3.06126 -1.11228 2.93189 -1.20565 0.88330 -1.22699 0.91867 3.00762 0.79619 2.94184 -1.25240 -3.13259 -1.03294 1.06126 0.98730 3.08696 -1.10204 -1.07448 1.02518 3.11937 3.11677 -1.08133 1.01793 -1.01960 1.06548 -3.11844 1.03017 3.11525 -1.06867 -3.13551 0.00228 0.06544 -3.07995 -3.13964 0.00500 0.00576 -3.13279 -0.01111 -3.12984 3.12741 0.00868 0.44209 -2.72766 -2.69698 0.41646 3.11694 0.00342 -0.00196 -3.11548 -3.12208 0.03804 -0.00332 -3.12639 -0.16016 1.93049 -2.25561 2.95152 -1.24101 0.85607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001011 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.132009e-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 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7504 1.7377 1.3505 1.3582 1.3549 1.2362 1.4184 1.3623 1.0117 1.3454 1.3474 1.4596 1.3294 1.5491 1.5099 1.5365 1.0938 1.5385 1.0971 1.0963 1.5336 1.535 1.0956 1.3746 1.0928 1.0949 1.093 1.0946 1.0945 1.0961 1.0932 1.0961 1.0926 1.4311 1.3608 1.0811 1.0802 1.4746 1.4156 1.3883 1.4953 1.0786 1.0896 1.0899 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.34 122.9228 116.8148 117.2293 112.3699 120.2421 127.381 105.0524 111.3068 110.461 108.1718 112.3936 107.1664 107.1061 116.0085 108.0015 107.9148 108.4853 109.4538 106.5763 110.257 111.8785 108.3624 110.1404 107.478 108.5914 121.7059 109.3799 128.8269 109.9648 111.3743 111.3463 107.469 108.3487 108.2042 110.9999 111.288 110.7822 107.9864 107.7844 107.8544 110.8878 110.2059 112.4397 107.948 107.3972 107.7888 122.7088 122.8848 114.4061 112.3378 123.4349 124.227 111.5322 119.9973 128.4579 122.9168 121.7188 115.3643 127.9599 128.4069 103.6187 111.7157 119.2939 128.9718 107.2411 121.6055 131.1451 106.4139 106.7815 111.9624 106.565 112.4921 112.209 109.4658 109.6848 108.2303 109.8544 109.7848 109.7961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 176.4705 -0.4135 0.6124 179.4266 -122.4185 57.8184 37.3085 -142.4546 -6.7993 173.0517 -166.4481 13.4029 -0.4996 178.6056 0.4433 179.5006 -178.5838 0.4735 57.7548 -62.8443 177.3847 -123.2866 116.1144 -3.6567 0.3626 178.9335 -66.5096 171.519 56.6648 167.9009 45.9295 -68.9247 50.9711 -71.0002 174.1456 -84.3946 91.8314 40.1136 -143.6604 157.5168 -26.2572 -61.2125 57.8099 178.6836 173.8139 -67.1636 53.71 56.3749 175.3973 -63.729 167.982 -69.0816 50.6068 -70.3034 52.633 172.3213 45.6161 168.5525 -71.7592 -179.4806 -59.1791 60.8092 56.5721 176.8737 -63.138 -61.5595 58.742 178.7304 178.584 -61.9496 58.3292 -58.4134 61.053 -178.6682 59.0303 178.4967 -61.2245 -179.6508 0.1307 3.7524 -176.4661 -179.8869 0.2858 0.332 -179.4953 -0.6395 -179.328 179.1862 0.4977 25.3225 -156.297 -154.5305 23.8501 178.5864 0.1895 -0.1079 -178.5048 -178.8813 2.1849 -0.195 -179.1288 -9.1743 110.6103 -129.2341 169.1179 -71.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485455177 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5511,.3153,2.5839;-4.0955,1.7017,-2.4899;-3.2922,2.4662,-.6519;-1.9825,2.041,-2.31;-.6529,1.5803,.2269;.009,-.3949,1.1071;-3.3428,-1.8353,-.9976;-3.7405,-.7099,-1.5728;2.7613,-1.7198,.8199;3.8596,-1.4045,-.2033;3.5574,-.2667,-1.1778;2.3824,-.5137,1.6245;3.1791,-2.8831,1.7191;4.7669,-.0166,-2.0715;2.3211,-.5453,-2.0239;1.1639,.095,1.7401;1.1744,1.2386,2.5947;2.4045,1.4754,3.1127;-.8134,.3768,.3571;-1.9268,-.3278,-.2923;-2.8966,.2103,-1.1628;-2.2705,-1.6641,-.2205;-3.0613,1.6085,-1.6505;-4.0943,-3.0586,-1.1817;1.8684,-2.0369,.2737;4.0591,-2.3184,-.774;4.7882,-1.1796,.3342;3.3751,.6446,-.5972;3.3798,-3.7736,1.1217;4.0862,-2.6517,2.2811;2.3965,-3.1314,2.4365;4.5924,.8201,-2.7504;5.6581,.2163,-1.4855;4.9948,-.8935,-2.6829;2.1532,.2543,-2.748;2.4284,-1.4785,-2.5831;1.4136,-.625,-1.4241;.3054,1.8389,2.8178;-.1309,-1.3928,1.1198;2.6964,2.2655,3.787;-1.8373,-2.4904,.3199;-4.5134,-3.0713,-2.1832;-4.8979,-3.127,-.4512;-3.4278,-3.9079,-1.0644; 0.000000 9.280925 0.000000 7.869379 2.146632 0.000000 7.586121 2.147609 2.155310 0.000000 4.982860 4.387183 2.919437 2.901057 0.000000 3.902780 5.846446 4.709365 4.645059 2.261513 0.000000 8.060854 3.911944 4.315662 4.312545 4.516775 4.211741 0.000000 8.455579 2.604354 3.337198 3.346862 4.244729 4.619532 1.324953 0.000000 2.806571 8.347265 7.505560 6.814964 4.785264 3.068026 6.369965 7.001340 0.000000 3.289557 8.840886 8.144464 7.102168 5.427416 4.190885 7.258852 7.753737 1.533805 0.000000 3.806423 8.010164 7.393357 6.107197 4.807346 4.222316 7.078477 7.322012 2.595370 1.528311 0.000000 1.724347 7.987459 6.801682 6.407781 3.943483 2.432051 6.434276 6.910270 1.498541 2.513284 3.048683 0.000000 3.334056 9.573691 8.724354 8.192861 6.068994 4.076146 7.142356 7.964967 1.528550 2.518898 3.921832 2.501564 0.000000 4.822970 9.037119 8.551502 7.060106 6.099704 5.734447 8.380151 8.550158 3.909390 2.497949 1.524526 4.426448 5.010653 0.000000 4.846128 6.814617 6.516176 5.029121 4.292860 3.895032 5.898858 6.080613 3.108093 2.533760 1.523774 3.649053 4.495711 2.502717 0.000000 2.541528 6.937959 5.585762 5.485472 2.792228 1.405150 5.615235 5.972975 2.586913 3.645915 3.791325 1.367028 3.595936 5.246246 3.989629 0.000000 2.549749 7.337529 5.656669 5.887818 3.010353 2.497886 6.538958 6.732099 3.797352 4.693083 4.709143 2.338991 4.666211 6.021217 5.082168 1.427620 0.000000 1.714705 8.584307 6.899723 6.997998 4.205526 3.641301 7.802977 8.030632 3.948850 4.626793 4.772049 2.484281 4.640978 5.889259 5.520408 2.308391 1.355572 0.000000 4.900077 4.542366 3.395330 3.354116 1.221126 1.354379 3.623050 3.670675 4.169908 5.032306 4.676907 3.551379 5.331211 6.098544 4.042819 2.429310 3.114575 4.376625 0.000000 6.220367 3.694788 3.130533 3.112144 2.352300 2.389569 2.185174 2.252869 5.015238 5.886387 5.555499 4.719937 6.053526 6.933050 4.592381 3.723105 4.517249 5.797031 1.468977 0.000000 7.457993 2.328665 2.346648 2.345892 2.973668 3.736490 2.100142 1.314163 6.298284 7.012503 6.471617 6.013442 7.401943 7.720522 5.342005 4.992773 5.634658 6.926934 2.584152 1.409930 0.000000 6.758197 4.450754 4.276637 4.263424 3.652825 2.927343 1.335299 2.213662 5.138519 6.135617 6.069021 5.135851 5.911501 7.460881 5.058303 4.328181 5.312059 6.543867 2.573356 1.381670 2.189364 0.000000 7.957728 1.335262 1.336498 1.336340 3.053809 4.587411 3.516341 2.417061 7.147189 7.685790 6.895372 6.697968 8.394665 8.006132 5.809313 5.624811 6.008267 7.251232 3.255836 2.623125 1.489905 3.657844 0.000000 9.165910 4.936725 5.607804 5.633670 5.945307 5.400952 1.447450 2.407153 7.266195 8.182754 8.145075 7.503240 7.832439 9.410900 6.941375 6.791894 7.777223 9.012916 4.993404 3.598079 3.481399 2.488898 4.802915 0.000000 3.701475 7.561953 6.911360 6.175355 4.409466 2.616859 5.367829 6.052364 1.093662 2.142965 2.844850 2.099762 2.126728 4.240612 2.776483 2.681753 4.073965 4.547905 3.609023 4.200590 5.460701 4.184948 6.425985 6.222200 0.000000 4.297639 9.252147 8.772013 7.606865 6.197088 4.862213 7.420953 8.003686 2.140815 1.095739 2.150394 3.438181 2.703503 2.735435 2.779658 4.530753 5.685190 5.677771 5.681919 6.326503 7.411273 6.387298 8.178483 8.197006 2.444570 0.000000 2.970909 9.756941 8.919494 7.950301 6.101973 4.904468 8.265370 8.751953 2.153129 1.096233 2.152804 2.810030 2.721947 2.672188 3.471250 4.091135 4.900730 4.522331 5.813841 6.797720 7.951701 7.097000 8.563110 9.204706 3.043627 1.748291 0.000000 3.202925 7.778751 6.911816 5.795453 4.216481 3.913504 7.172119 7.308765 2.824046 2.142203 1.095811 2.695006 4.224758 2.132611 2.135925 3.264161 3.922235 3.923738 4.304110 5.398874 6.312092 6.110986 6.592778 8.357394 3.196730 3.046071 2.488468 0.000000 4.345858 9.944942 9.305700 8.622093 6.762195 4.772595 7.310344 8.206415 2.166064 2.756502 4.197338 3.445972 1.090960 5.122067 4.630043 4.500995 5.670560 5.698023 5.949200 6.483233 7.777107 6.178734 8.839602 7.853531 2.453424 2.484513 3.054914 4.740823 0.000000 3.030072 10.423737 9.446493 8.940312 6.677467 4.805707 8.161240 8.937596 2.181484 2.789041 4.234590 2.811626 1.091853 5.133430 5.107358 4.046889 4.869432 4.533551 6.072841 6.941082 8.295244 6.902208 9.202856 8.892466 3.053818 3.073321 2.539711 4.433525 1.761181 0.000000 3.637961 9.474907 8.557613 8.274002 6.031699 3.867265 6.812645 7.720180 2.176988 3.477266 4.755789 2.740829 1.090323 5.970181 5.156423 3.523370 4.540405 4.656201 5.189863 5.830709 7.220726 5.567147 8.304029 7.431435 2.480791 3.705759 3.734904 4.941616 1.762952 1.763354 0.000000 5.458361 8.736381 8.323433 6.701774 6.079030 6.112575 8.549225 8.553628 4.748755 3.460299 2.173792 5.079644 5.973896 1.091513 2.747859 5.696102 6.358295 6.292264 6.251015 7.061078 7.679665 7.724640 7.772364 9.641692 4.972688 3.747054 3.681312 2.479703 6.129061 6.133950 6.880429 0.000000 4.583562 9.917018 9.266275 7.898601 6.679860 6.245537 9.244534 9.444501 4.177828 2.739604 2.177328 4.575469 5.101065 1.091709 3.464831 5.533306 6.147882 5.771903 6.730555 7.697344 8.560760 8.246060 8.831314 10.291959 4.746888 3.080154 2.452862 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7.441320 5.472227 3.946531 4.973544 5.731839 6.969882 2.597351 1.415588 0.000000 6.866195 4.498424 4.336477 4.262677 3.647772 2.962981 1.347370 2.237265 5.330007 5.808853 5.049955 5.254025 6.567574 6.262465 4.171604 4.378877 5.288871 6.558758 2.577841 1.388288 2.203793 0.000000 7.731930 1.350533 1.358226 1.354862 3.146041 4.534371 3.547777 2.438918 6.572689 6.219021 4.798496 6.393273 8.086558 5.163043 4.294629 5.554217 6.157089 7.292768 3.263055 2.627220 1.495278 3.675039 0.000000 9.286389 5.021826 5.625408 5.734203 5.976378 5.449688 1.459643 2.432871 7.431151 7.808599 6.998040 7.616437 8.518589 8.045632 5.762642 6.857379 7.792796 9.059812 5.026927 3.629626 3.515594 2.516735 4.847626 0.000000 3.709842 7.164181 6.925468 5.613271 4.585574 2.716688 5.527482 6.023498 1.093840 2.157102 2.785794 2.109752 2.132182 4.251396 2.825592 2.737148 4.120480 4.584134 3.750618 4.315409 5.378640 4.480784 6.157166 6.449067 0.000000 4.463513 7.602764 7.692360 5.847375 5.739599 4.659032 7.084923 7.209601 2.157278 1.097121 2.154285 3.450890 2.636973 2.826109 2.712209 4.434447 5.631716 5.738920 5.275608 5.842081 6.490381 6.303806 6.806743 8.060589 2.536230 0.000000 3.216875 7.775443 7.427271 5.750518 5.152879 4.425070 7.635334 7.657429 2.155544 1.096300 2.166164 2.717184 2.820232 2.642940 3.480318 3.759771 4.629701 4.476595 5.013675 5.963148 6.689077 6.696958 6.810714 8.798483 3.047420 1.758360 0.000000 3.987447 5.346879 4.887910 3.314480 2.848087 2.788045 5.514125 5.334608 2.783964 2.151540 1.095556 2.772970 4.253368 2.135722 2.151463 2.791209 3.761253 4.326556 2.783167 3.660814 4.240897 4.664278 4.289875 6.835400 2.977533 3.047563 2.556094 0.000000 4.245460 9.300585 9.205608 7.662533 6.830669 5.056965 7.783248 8.295061 2.168393 2.781022 4.153339 3.468375 1.092829 5.174628 4.444840 4.651583 5.789897 5.725994 6.132407 6.732863 7.713336 6.825131 8.386038 8.539803 2.436798 2.434945 3.224729 4.702476 0.000000 2.913803 9.716064 9.281133 7.839336 6.621240 5.092291 8.561904 8.968501 2.187693 2.775856 4.278527 2.861400 1.094877 5.155676 5.098617 4.226081 5.029926 4.594882 6.183614 7.119689 8.165108 7.462868 8.668605 9.503581 3.058261 2.908466 2.623449 4.575575 1.763915 0.000000 3.278971 9.618106 9.164605 7.958635 6.465157 4.496926 7.762392 8.407445 2.185898 3.496717 4.778607 2.756980 1.092967 6.009230 5.195699 3.852647 4.762740 4.611456 5.774354 6.560335 7.758116 6.614558 8.541481 8.545867 2.505450 3.675210 3.799285 4.945357 1.772247 1.772293 0.000000 6.118250 4.971814 5.201811 3.118706 4.530795 5.111656 6.528109 5.927035 4.771954 3.481637 2.180205 5.135950 6.008213 1.094643 2.742749 5.275409 6.119594 6.566041 4.703562 5.091111 4.981357 6.130386 4.433628 7.777363 4.943422 3.811267 3.676870 2.490729 6.138623 6.181584 6.913982 0.000000 5.003515 6.540591 6.363292 4.491296 4.929730 5.231768 7.654684 7.248254 4.163523 2.772062 2.183710 4.442976 5.177329 1.094506 3.478655 4.915731 5.613370 5.697372 5.175810 5.956773 6.194507 6.993869 5.790260 8.935817 4.715114 3.225041 2.442269 2.476607 5.437588 5.063238 6.140438 1.770906 0.000000 5.988778 6.433243 6.806065 4.690868 5.715619 5.653183 7.335554 6.969714 4.286901 2.778216 2.178584 5.076551 5.173046 1.096124 2.792857 5.640427 6.647162 6.879753 5.640075 6.056421 6.167003 6.862971 5.915763 8.446117 4.569102 2.643879 2.941251 3.058250 5.077682 5.259890 6.199432 1.769942 1.770620 0.000000 6.256849 3.940121 4.530298 2.612850 3.920731 3.853209 4.227197 3.859385 4.186357 3.498166 2.178964 4.733498 5.524368 2.755355 1.093186 4.617896 5.788768 6.610506 3.460174 3.256554 3.207457 3.942850 3.365595 5.363330 3.773571 3.733056 4.317037 2.490225 5.534384 6.128204 6.208251 2.528476 3.754323 3.139725 0.000000 6.166244 5.628852 6.287938 4.345594 5.245173 4.535652 5.322244 5.258585 3.628401 2.810676 2.172568 4.686897 4.611083 2.767518 1.096132 5.041658 6.365988 6.956116 4.638273 4.581167 4.799235 4.950490 5.128634 6.217055 3.246757 2.526995 3.742882 3.064744 4.324213 5.220812 5.406980 3.087134 3.786328 2.594988 1.770612 0.000000 5.343372 5.221137 5.465840 3.936061 4.013205 2.918142 4.049554 4.251847 2.915219 2.814533 2.197815 3.653410 4.160406 3.485833 1.092598 3.684535 5.055374 5.856485 3.147769 3.103817 3.715619 3.386439 4.428470 5.059256 2.203770 3.040299 3.852585 2.526796 4.166500 4.961063 4.688650 3.756504 4.344784 3.804352 1.761554 1.768346 0.000000 3.618797 7.317651 5.686030 5.797614 2.869634 2.811776 6.421625 6.642395 4.780644 5.502620 5.345004 3.372241 5.830040 6.395380 5.982289 2.218511 1.081105 2.162293 3.115915 4.445471 5.563626 5.196815 5.968793 7.651959 4.936459 6.547375 5.590310 4.365076 6.778729 6.099398 5.732716 6.617378 6.300095 7.360984 6.190994 6.998796 5.591605 0.000000 4.354158 5.998620 5.436718 4.748151 3.152202 1.011710 3.895517 4.502088 2.910228 3.784832 3.592333 2.709836 4.117969 5.079960 3.339108 2.080871 3.318471 4.359648 2.034890 2.507798 3.837259 2.626800 4.866824 4.949454 2.214248 4.441665 4.573912 3.180826 4.597739 4.956986 4.130911 5.382743 5.583766 5.709166 3.756356 4.183436 2.460325 3.697374 0.000000 2.462333 9.410644 7.861622 7.563911 4.964220 4.655009 8.761883 8.977794 5.015199 5.686010 6.061349 3.567153 5.555702 6.883203 7.139950 3.368279 2.201578 1.080188 5.287182 6.728845 7.836764 7.488814 8.078726 9.988772 5.647410 6.694687 5.317184 5.270586 6.637218 5.359457 5.455618 7.386611 6.428552 7.741303 7.604481 7.988690 6.922384 2.641142 5.388220 0.000000 6.689464 5.576005 5.318312 5.222548 4.198389 2.958546 2.121755 3.249042 5.180077 5.922208 5.429212 5.103161 6.247621 6.780429 4.607253 4.286021 5.205280 6.429447 3.033725 2.249672 3.270784 1.078553 4.722858 2.809166 4.267590 6.389148 6.824154 5.079386 6.512663 7.199196 6.130955 6.799868 7.475033 7.340654 4.608447 5.321383 3.655349 5.162372 2.403571 7.358310 0.000000 9.764043 5.047013 6.039260 5.878061 6.557942 6.032780 2.092324 2.717360 7.674136 7.906318 7.068559 8.046176 8.722476 8.007513 5.698653 7.422173 8.466323 9.689085 5.616687 4.205550 3.897686 3.222201 5.088967 1.089611 6.676032 8.025806 8.931888 7.058937 8.616656 9.712251 8.836223 7.713129 8.971668 8.282701 5.264306 5.980385 5.095093 8.417079 5.470473 10.659629 3.575119 0.000000 10.044489 5.178454 5.705873 6.179881 6.415695 6.139258 2.095304 2.754514 8.360394 8.740695 7.861401 8.423642 9.487927 8.861122 6.682960 7.549738 8.353419 9.665373 5.585544 4.179309 3.903684 3.187724 5.116391 1.089934 7.408600 9.050962 9.696563 7.609111 9.562235 10.456816 9.486711 8.511240 9.721820 9.317831 6.192445 7.190081 6.024133 8.083422 5.749135 10.538987 3.515486 1.783789 0.000000 9.071970 5.955454 6.365166 6.409941 6.255336 5.354435 2.075573 3.310193 7.224413 7.795018 7.180983 7.421191 8.175981 8.366329 5.983521 6.711548 7.661362 8.891647 5.190559 3.946769 4.189896 2.619147 5.622189 1.088024 6.197146 8.027284 8.801637 7.034128 8.191452 9.202635 8.081265 8.231923 9.231288 8.748226 5.774328 6.414367 5.132794 7.562290 4.730321 9.821798 2.465049 1.781466 1.781853 0.000000 C16H20F3N3OS 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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4215,.542,-.8089;-4.2922,-1.6441,-.7549;-3.2641,-.6373,-2.378;-2.1509,-1.905,-1.0056;-.4125,.3163,-1.8952;.6245,1.3338,-.1335;-3.3412,1.6092,1.3304;-3.8647,.5658,.6615;2.8404,-.0956,1.4748;2.542,-1.6107,1.3521;1.1637,-1.9826,.7786;2.9357,.5565,.1163;4.0988,.1369,2.3253;1.1166,-3.4767,.4361;.0265,-1.6261,1.7461;1.9461,1.1638,-.6195;2.3622,1.6134,-1.9128;3.6719,1.3383,-2.1593;-.4704,.842,-.7779;-1.7452,.9745,-.0486;-2.9089,.1789,-.1775;-2.0798,1.8845,.9451;-3.1517,-.9942,-1.0723;-4.1365,2.3155,2.3299;2.0049,.3751,2.001;2.6353,-2.0566,2.3502;3.328,-2.0603,.734;1.0163,-1.4265,-.1537;3.9451,-.255,3.3338;4.9674,-.3776,1.9016;4.336,1.201,2.4021;.1433,-3.7529,.0182;1.8861,-3.741,-.296;1.2815,-4.0865,1.3319;-.946,-1.8739,1.3127;.1335,-2.1896,2.6802;.0107,-.563,1.9976;1.7052,2.1166,-2.6084;.5241,1.5516,.8494;4.2525,1.5689,-3.0405;-1.5208,2.6981,1.3797;-4.4632,1.6133,3.0964;-5.0034,2.7728,1.8531;-3.5132,3.0864,2.7783; 0.3450957 0.1329463 0.1300724 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= 671 671 671 671 671 MxSgAt= 44 MxSgA2= 44. 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= 656 RedAO= T EigKep= 1.02D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.25D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 1.04837053e+00 4.24118594e+00 -2.55927157e+00 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 16 9 9 9 8 7 7 7 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 1 1 1 1 1 1 1 1 0.014785655 -0.000722845 0.003507720 -0.011772951 0.003436744 -0.010263907 -0.002605469 0.011878603 0.011544007 0.012687203 0.006878941 -0.008479200 0.003447695 0.021711084 -0.002615844 -0.001083430 -0.002944000 0.002085912 -0.002088403 -0.013053580 0.001232023 -0.014513577 0.004033202 -0.011966221 -0.003043216 -0.001913351 -0.001064114 0.003487934 -0.002215385 -0.000718426 0.000597466 0.001630185 0.000298636 -0.000944396 -0.006127923 -0.003740035 0.000831114 -0.004623438 0.002166875 0.003372456 0.001846906 -0.002071248 -0.005446942 0.000059157 -0.001781328 0.000613549 0.002399682 0.002278053 -0.005348578 0.001929961 0.000723211 -0.001445664 0.008954622 0.006025057 -0.004550474 -0.016164345 0.000035765 0.003292530 0.003258057 0.001995259 0.005716152 0.008505603 0.002579685 0.007276908 -0.005900072 0.006805368 -0.000003374 -0.014181686 0.003560841 -0.003514128 -0.007153269 -0.001369963 -0.000409998 0.000925296 -0.000021711 -0.000120582 -0.000755923 -0.000950878 0.000426671 0.000535863 0.000635940 -0.000453584 0.000532498 0.000763420 0.000480759 -0.001488950 -0.001471087 0.001470757 0.000982221 0.000618154 -0.001715705 0.000064851 0.001378715 -0.000717075 0.001572853 -0.001291211 0.001556016 0.000261096 0.001557734 -0.000130941 -0.002040445 -0.000885853 0.000324348 0.001614250 -0.001236375 0.001032001 -0.001834820 -0.000859206 -0.001170758 -0.000009446 0.001717844 -0.001171812 0.000088217 -0.000790836 0.000472220 -0.002395813 -0.001261520 0.000711689 0.000472363 0.000598395 0.000087537 -0.000212902 0.000172389 -0.000453808 0.000547386 -0.001661397 -0.001583807 0.000654933 0.001475294 0.001618015 -0.001036380 0.000744066 0.021711084 0.005022117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1559.37115738693 -1559.37115847653 -0.000001089598 -1559.37115848287 -0.000000006336 -1559.37115848750 -0.000000004631 -1559.37115848796 -0.000000000464 -1559.37115848816 -0.000000000192 -1559.37115848803 0.000000000121 -1559.37115848806 -0.000000000029 -1559.37115849 8 1.554252682040e+03 -8.452552728559e+03 2.945518312771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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) PT90427.300S 2022-01-12T23:21:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S F F F O N N N 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 H H H H H H H H -0.073581 -0.138414 -0.095065 -0.092036 -0.437013 0.024164 0.153824 -0.236226 -0.199161 -0.563763 0.288255 0.648214 -0.567504 -0.649809 -0.713739 -0.033636 0.229502 -0.458598 -0.522988 1.550294 -1.457186 -0.412550 0.572491 -0.306737 0.161943 0.152996 0.160503 0.150568 0.152802 0.169017 0.156633 0.146510 0.148104 0.150145 0.146113 0.150249 0.158450 0.167687 0.315021 0.209078 0.201148 0.196013 0.207997 0.190286 -0.00000 -88.87686 -24.72435 -24.72177 -24.72059 -19.10883 -14.41890 -14.36155 -14.35702 -10.44490 -10.29960 -10.23567 -10.23024 -10.21781 -10.20970 -10.20605 -10.20274 -10.19834 -10.18470 -10.17829 -10.16301 -10.15791 -10.15599 -10.14687 -10.14510 -7.96303 -5.92588 -5.92219 -5.91905 -1.32858 -1.24124 -1.23809 -1.08456 -1.05858 -0.95122 -0.88153 -0.87751 -0.82260 -0.81742 -0.77646 -0.76418 -0.74413 -0.72039 -0.70507 -0.67483 -0.67400 -0.66404 -0.62339 -0.62253 -0.61477 -0.60818 -0.59480 -0.57964 -0.56218 -0.55083 -0.54819 -0.52989 -0.51005 -0.49750 -0.48963 -0.48582 -0.48508 -0.46876 -0.45965 -0.45393 -0.45055 -0.44737 -0.43628 -0.43391 -0.43263 -0.42575 -0.42082 -0.41899 -0.41454 -0.40796 -0.40360 -0.39993 -0.39445 -0.38655 -0.37559 -0.37121 -0.36084 -0.35386 -0.34993 -0.33657 -0.33079 -0.31758 -0.31401 -0.30995 -0.30414 -0.29178 -0.28716 -0.27503 -0.24908 -0.22847 -0.04489 -0.02479 -0.01885 0.00251 0.01020 0.01460 0.01642 0.01967 0.02741 0.03141 0.03527 0.03937 0.04251 0.04407 0.04710 0.04973 0.05220 0.05558 0.05794 0.06024 0.06593 0.07166 0.07229 0.07445 0.07746 0.08041 0.08543 0.08864 0.09012 0.09297 0.09486 0.10229 0.10627 0.10768 0.11309 0.11511 0.11683 0.12104 0.12475 0.12961 0.13125 0.13288 0.13566 0.13705 0.14006 0.14359 0.14588 0.15173 0.15448 0.15824 0.15865 0.16353 0.16713 0.16958 0.17379 0.17709 0.18002 0.18255 0.18369 0.18661 0.18990 0.19206 0.19454 0.19534 0.19874 0.20285 0.20376 0.20604 0.20898 0.21448 0.21563 0.21829 0.21857 0.22040 0.22457 0.22599 0.23108 0.23226 0.23419 0.23607 0.23849 0.24233 0.24452 0.24540 0.24916 0.25225 0.25568 0.25694 0.26096 0.26296 0.26704 0.26899 0.27017 0.27431 0.27717 0.28109 0.28122 0.28794 0.29093 0.29246 0.29293 0.29945 0.30127 0.30717 0.30937 0.31418 0.31956 0.32277 0.32593 0.33338 0.33613 0.33792 0.34169 0.34996 0.35269 0.35400 0.36003 0.36148 0.36302 0.36796 0.36932 0.37420 0.37820 0.38033 0.38500 0.38933 0.39358 0.39799 0.40158 0.40668 0.41431 0.41797 0.42067 0.42502 0.42847 0.44148 0.44200 0.44756 0.45372 0.45817 0.46308 0.46976 0.47070 0.48123 0.48452 0.48769 0.49340 0.49575 0.50815 0.51234 0.51541 0.51822 0.52661 0.53659 0.54688 0.54984 0.55487 0.55906 0.57398 0.57900 0.58603 0.58865 0.59728 0.60431 0.61199 0.61415 0.61981 0.62119 0.62822 0.63008 0.63881 0.64903 0.65115 0.65707 0.66472 0.66890 0.67632 0.68173 0.68748 0.69132 0.69603 0.69855 0.70069 0.70779 0.70964 0.71568 0.71857 0.72267 0.72931 0.73275 0.73711 0.74451 0.74989 0.75186 0.75340 0.76394 0.76973 0.77241 0.78144 0.78658 0.78965 0.79231 0.79697 0.80612 0.81379 0.81905 0.82282 0.82776 0.83307 0.84164 0.84187 0.85295 0.86084 0.86564 0.88089 0.88357 0.88495 0.89622 0.90511 0.90665 0.92125 0.92626 0.93023 0.95492 0.95795 0.96145 0.96922 0.97863 0.98387 0.98983 0.99507 0.99696 1.01868 1.02306 1.03730 1.05167 1.05260 1.05781 1.07280 1.07959 1.09057 1.09607 1.09911 1.10821 1.12501 1.12856 1.14242 1.14573 1.16444 1.18030 1.18249 1.19369 1.19960 1.22568 1.23307 1.23935 1.26130 1.26923 1.28204 1.28688 1.29316 1.30696 1.31205 1.33453 1.35022 1.35865 1.37102 1.38496 1.39087 1.39782 1.42408 1.42840 1.43024 1.44143 1.44739 1.45214 1.45312 1.46340 1.47829 1.48012 1.48317 1.49079 1.50074 1.50602 1.51678 1.52028 1.52204 1.52785 1.53182 1.54062 1.54802 1.55303 1.55556 1.56006 1.56493 1.57091 1.57977 1.58277 1.58922 1.58979 1.60471 1.61351 1.61863 1.62960 1.63311 1.63959 1.64869 1.65715 1.66209 1.66677 1.67251 1.67595 1.68119 1.69551 1.70356 1.70731 1.72398 1.72901 1.73445 1.74155 1.75911 1.76339 1.76419 1.76679 1.77515 1.77849 1.78903 1.80018 1.80200 1.80943 1.81434 1.82265 1.82878 1.84565 1.85167 1.86168 1.86379 1.87756 1.88544 1.90456 1.90747 1.91181 1.92853 1.94913 1.95705 1.96081 1.96941 1.97974 1.99530 1.99723 2.00959 2.01464 2.02770 2.03750 2.04389 2.05697 2.07029 2.07961 2.08260 2.09292 2.09876 2.10421 2.11477 2.12539 2.13725 2.14337 2.16055 2.16674 2.17913 2.18916 2.19544 2.21209 2.21596 2.22494 2.24024 2.25130 2.26031 2.26988 2.28021 2.30681 2.31568 2.36444 2.37404 2.39381 2.41092 2.42034 2.43257 2.44093 2.44915 2.46809 2.47140 2.48450 2.49167 2.50266 2.50810 2.51783 2.52438 2.52908 2.53942 2.54164 2.55472 2.56210 2.57454 2.57894 2.58554 2.59543 2.60363 2.61995 2.63031 2.63637 2.65274 2.66447 2.67821 2.68626 2.69578 2.71096 2.72334 2.72880 2.73111 2.73817 2.74371 2.75489 2.76257 2.76997 2.77618 2.79001 2.80212 2.81242 2.82130 2.83719 2.85371 2.85473 2.86144 2.88584 2.89461 2.90980 2.92092 2.92843 2.93341 2.94902 2.95945 2.96762 2.97793 2.98974 2.99979 3.01047 3.02302 3.03684 3.04179 3.05821 3.06797 3.08848 3.09370 3.10557 3.12562 3.16973 3.19977 3.20663 3.21435 3.23707 3.26437 3.29693 3.32259 3.33554 3.35080 3.38080 3.41330 3.46101 3.47903 3.51030 3.52954 3.56111 3.59989 3.62832 3.67213 3.70515 3.71463 3.73293 3.73596 3.74121 3.74735 3.76762 3.77597 3.78740 3.78794 3.80688 3.81301 3.82419 3.82819 3.84510 3.85195 3.85691 3.88440 3.88721 3.90844 3.93908 3.96692 3.98589 4.00929 4.01885 4.07764 4.09774 4.10375 4.14546 4.16566 4.16878 4.17197 4.25479 4.25533 4.31133 4.32385 4.37701 4.44286 4.56145 4.74415 4.88275 4.92570 4.93393 4.98265 5.08341 5.15197 5.32102 5.44576 5.82380 6.34145 6.36066 6.37588 6.39028 6.40469 6.45015 6.49654 6.73895 6.75427 8.03289 17.31770 17.50499 17.53627 23.54614 23.61467 23.76184 23.81744 23.85612 23.87779 23.90664 23.93390 23.95201 23.95699 23.98321 23.99692 24.02330 24.10641 24.11992 24.17569 35.51217 35.58051 35.65696 50.04941 66.75093 66.77064 66.82821 189.20993 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 41 42 43 44 S F F F O N N N 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 H H H H H H H H -0.191859 -0.124827 -0.098219 -0.090112 -0.433769 0.066328 0.122626 -0.182688 0.484527 -0.752163 0.459116 0.760871 -0.700287 -0.494460 -0.699802 -0.912582 0.227582 -0.331524 -0.409290 1.029355 -1.168868 -0.211390 0.460771 -0.285018 0.161498 0.155918 0.162462 0.136710 0.159042 0.171724 0.163702 0.146608 0.148816 0.148671 0.154887 0.151235 0.134300 0.169818 0.294750 0.212179 0.201899 0.205269 0.202252 0.193941 -0.00000 5.89451460e-01 2.97279233e+00 3.98968441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4982 7.5561 10.1408 12.7348 -154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678 -8.3819 7.4775 0.9044 -19.2030 -16.7384 7.6678 -42.0079 26.4548 18.9934 -61.7657 61.3602 39.9344 -16.7122 31.1211 22.0480 -41.4066 -7965.1284 -2188.1963 -1878.9149 -237.6917 -225.1037 -67.4465 124.8879 -102.7517 54.8912 -1567.2360 -1425.7780 -603.4698 90.8148 -77.7331 -28.0393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1559.3711585 3.029E-9 3.742E-6 8.022487,1.3534604,-9.3759473,16.8633502,-6.0773286,5.285558 C01 [X(C16H20F3N3O1S1)] -0.7844213 -4.7407182 1.4187329 0.000004384 0.000006119 -0.000004205 -0.000001198 -0.000005308 0.000005209 0.000001015 0.000000095 0.000002630 -0.000001037 -0.000004495 0.000001673 -0.000000263 -0.000002186 -0.000000198 0.000004279 -0.000005091 0.000001356 -0.000001143 0.000000005 -0.000002350 0.000001489 -0.000003116 0.000005376 0.000001216 -0.000000115 0.000001220 -0.000001723 -0.000000980 -0.000000987 -0.000000532 -0.000003702 -0.000001669 -0.000001175 0.000002153 -0.000003938 -0.000000567 0.000001861 -0.000002626 -0.000002153 -0.000003746 -0.000003907 -0.000001811 -0.000000984 0.000000317 0.000003530 -0.000001807 0.000000043 0.000005220 0.000007620 -0.000002964 0.000005241 0.000000989 -0.000001691 0.000005150 0.000003465 -0.000004067 0.000006531 0.000004073 -0.000008253 -0.000006906 -0.000000648 0.000008114 -0.000006318 0.000005133 0.000014246 -0.000003785 0.000002898 -0.000009516 -0.000001732 0.000001392 0.000008546 -0.000002797 -0.000000110 0.000001741 -0.000001775 -0.000002756 -0.000001349 0.000000561 -0.000001486 -0.000004824 0.000000028 -0.000001556 -0.000002605 0.000000029 -0.000000545 -0.000000353 0.000001943 -0.000000175 -0.000002112 0.000001988 0.000001465 0.000000071 -0.000002010 -0.000003322 -0.000005202 -0.000001285 -0.000002714 -0.000005830 -0.000002124 -0.000004003 -0.000004069 -0.000002750 -0.000001292 0.000000557 -0.000002750 -0.000002510 0.000000070 -0.000001964 -0.000000890 0.000005813 0.000004267 0.000004297 -0.000002625 0.000004705 0.000005406 -0.000001413 0.000004853 0.000003623 -0.000003917 -0.000000322 0.000000992 0.000002938 -0.000003773 -0.000001196 0.000007331 -0.000002647 0.000001054 0.000007718 -0.000001892 0.000002093 0.000005701 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6501,.059,3.0669;-2.2923,1.4801,-3.5194;-2.1697,2.6181,-1.6768;-.4089,1.5984,-2.4447;-.3089,1.6061,.5112;.149,-.4697,1.3454;-3.1241,-1.5735,-1.1068;-3.0371,-.5739,-2.003;2.9311,-1.7661,.9996;3.5211,-1.1619,-.299;2.5383,-.3774,-1.1853;2.5106,-.6849,1.966;3.9205,-2.7599,1.6275;3.3017,.4056,-2.2605;1.4985,-1.2975,-1.8398;1.2838,-.0798,2.1017;1.2471,.9714,3.0721;2.4545,1.1672,3.6685;-.5404,.3923,.5469;-1.5916,-.2212,-.2855;-2.1169,.2506,-1.5124;-2.278,-1.4088,-.0712;-1.7487,1.4779,-2.2831;-4.0751,-2.6621,-1.3096;2.0321,-2.3305,.7355;3.9458,-1.9816,-.8918;4.3584,-.5122,-.0186;2.0139,.3515,-.5576;4.1128,-3.583,.9348;4.8814,-2.2825,1.8456;3.528,-3.1779,2.558;2.614,.9761,-2.8929;4.0105,1.1087,-1.812;3.867,-.274,-2.9087;.794,-.7211,-2.4451;1.994,-2.022,-2.4963;.9155,-1.8574,-1.1046;.3562,1.5391,3.3019;.0416,-1.4585,1.1604;2.7163,1.8789,4.4376;-2.2303,-2.1199,.7383;-3.8754,-3.1453,-2.2656;-5.0914,-2.2684,-1.299;-3.9492,-3.3791,-.5011; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization penthiopyrad_2 CONF365 water EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6501,.059,3.0669;-2.2923,1.4801,-3.5194;-2.1697,2.6181,-1.6768;-.4089,1.5984,-2.4447;-.3089,1.6061,.5112;.149,-.4697,1.3454;-3.1241,-1.5735,-1.1068;-3.0371,-.5739,-2.003;2.9311,-1.7661,.9996;3.5211,-1.1619,-.299;2.5383,-.3774,-1.1853;2.5106,-.6849,1.966;3.9205,-2.7599,1.6275;3.3017,.4056,-2.2605;1.4985,-1.2975,-1.8398;1.2838,-.0798,2.1017;1.2471,.9714,3.0721;2.4545,1.1672,3.6685;-.5404,.3923,.5469;-1.5916,-.2212,-.2855;-2.1169,.2506,-1.5124;-2.278,-1.4088,-.0712;-1.7487,1.4779,-2.2831;-4.0751,-2.6621,-1.3096;2.0321,-2.3305,.7355;3.9458,-1.9816,-.8918;4.3584,-.5122,-.0186;2.0139,.3515,-.5576;4.1128,-3.583,.9348;4.8814,-2.2825,1.8456;3.528,-3.1779,2.558;2.614,.9761,-2.8929;4.0105,1.1087,-1.812;3.867,-.274,-2.9087;.794,-.7211,-2.4451;1.994,-2.022,-2.4963;.9155,-1.8574,-1.1046;.3562,1.5391,3.3019;.0416,-1.4585,1.1604;2.7163,1.8789,4.4376;-2.2303,-2.1199,.7383;-3.8754,-3.1453,-2.2656;-5.0914,-2.2684,-1.299;-3.9492,-3.3791,-.5011; Optimization penthiopyrad_2 CONF365 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 41 42 43 44 32 19 19 19 16 14 14 14 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 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 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 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/gaussian_results/C2/penthiopyrad_2/water/CONF365/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 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7504 1.7377 1.3505 1.3582 1.3549 1.2362 1.4184 1.3623 1.0117 1.3454 1.3474 1.4596 1.3294 1.5491 1.5099 1.5365 1.0938 1.5385 1.0971 1.0963 1.5336 1.535 1.0956 1.3746 1.0928 1.0949 1.093 1.0946 1.0945 1.0961 1.0932 1.0961 1.0926 1.4311 1.3608 1.0811 1.0802 1.4746 1.4156 1.3883 1.4953 1.0786 1.0896 1.0899 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.34 122.9228 116.8148 117.2293 112.3699 120.2421 127.381 105.0524 111.3068 110.461 108.1718 112.3936 107.1664 107.1061 116.0085 108.0015 107.9148 108.4853 109.4538 106.5763 110.257 111.8785 108.3624 110.1404 107.478 108.5914 121.7059 109.3799 128.8269 109.9648 111.3743 111.3463 107.469 108.3487 108.2042 110.9999 111.288 110.7822 107.9864 107.7844 107.8544 110.8878 110.2059 112.4397 107.948 107.3972 107.7888 122.7088 122.8848 114.4061 112.3378 123.4349 124.227 111.5322 119.9973 128.4579 122.9168 121.7188 115.3643 127.9599 128.4069 103.6187 111.7157 119.2939 128.9718 107.2411 121.6055 131.1451 106.4139 106.7815 111.9624 106.565 112.4921 112.209 109.4658 109.6848 108.2303 109.8544 109.7848 109.7961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D103 D104 D105 D106 D107 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 4 176.4705 -0.4135 0.6124 179.4266 -122.4185 57.8184 37.3085 -142.4546 -6.7993 173.0517 -166.4481 13.4029 -0.4996 178.6056 0.4433 179.5006 -178.5838 0.4735 57.7548 -62.8443 177.3847 -123.2866 116.1144 -3.6567 0.3626 178.9335 -66.5096 171.519 56.6648 167.9009 45.9295 -68.9247 50.9711 -71.0002 174.1456 -84.3946 91.8314 40.1136 -143.6604 157.5168 -26.2572 -61.2125 57.8099 178.6836 173.8139 -67.1636 53.71 56.3749 175.3973 -63.729 167.982 -69.0816 50.6068 -70.3034 52.633 172.3213 45.6161 168.5525 -71.7592 -179.4806 -59.1791 60.8092 56.5721 176.8737 -63.138 -61.5595 58.742 178.7304 178.584 -61.9496 58.3292 -58.4134 61.053 -178.6682 59.0303 178.4967 -61.2245 -179.6508 0.1307 3.7524 -176.4661 -179.8869 0.2858 0.332 -179.4953 -0.6395 -179.328 179.1862 0.4977 25.3225 -156.297 -154.5305 23.8501 178.5864 0.1895 -0.1079 -178.5048 -178.8813 2.1849 -0.195 -179.1288 -9.1743 110.6103 -129.2341 169.1179 -71.0975 49.0581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00223 0.00308 0.00341 0.00363 0.00420 0.00487 0.00668 0.00820 0.00914 0.01102 0.01278 0.01366 0.01403 0.01544 0.01793 0.01859 0.01951 0.02522 0.03263 0.03487 0.03817 0.03906 0.04151 0.04195 0.04424 0.04426 0.04529 0.04535 0.04559 0.04650 0.04666 0.04683 0.04862 0.04889 0.04986 0.05199 0.05857 0.05907 0.05964 0.07405 0.07656 0.09458 0.10364 0.10995 0.11418 0.11686 0.11806 0.11829 0.12065 0.12130 0.13049 0.13238 0.13330 0.13956 0.14044 0.14197 0.14820 0.14873 0.15180 0.16138 0.16902 0.17351 0.17883 0.17913 0.18676 0.19162 0.19369 0.19708 0.19986 0.20747 0.21065 0.22362 0.22805 0.23217 0.23680 0.23962 0.24736 0.25553 0.25806 0.26004 0.26660 0.28133 0.28532 0.29288 0.30672 0.31064 0.31923 0.32155 0.32604 0.32638 0.32727 0.32744 0.32915 0.33006 0.33025 0.33302 0.33386 0.33709 0.33894 0.34046 0.34132 0.34172 0.34393 0.35022 0.35297 0.36089 0.36209 0.36454 0.36783 0.37237 0.37731 0.38414 0.39727 0.41236 0.43088 0.43267 0.44589 0.45864 0.46569 0.47431 0.50303 0.50695 0.55965 0.73256 0.81761 Angle between quadratic step and forces= 82.97 degrees. 1 2 0.00029922 0.00000007 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D103 D104 D105 D106 D107 3.30776 3.28369 2.55214 2.56668 2.56032 2.33608 2.68035 2.57443 1.91185 2.54246 2.54616 2.75832 2.51217 2.92737 2.85322 2.90365 2.06706 2.90731 2.07326 2.07171 2.89804 2.90074 2.07030 2.59753 2.06515 2.06902 2.06541 2.06858 2.06832 2.07137 2.06582 2.07139 2.06471 2.70439 2.57152 2.04299 2.04126 2.78655 2.67507 2.62348 2.82567 2.03817 2.05907 2.05968 2.05607 1.61164 2.14541 2.03880 2.04604 1.96122 2.09862 2.22322 1.83351 1.94267 1.92791 1.88795 1.96164 1.87041 1.86935 2.02473 1.88498 1.88347 1.89343 1.91033 1.86011 1.92435 1.95265 1.89128 1.92231 1.87584 1.89528 2.12417 1.90904 2.24845 1.91925 1.94385 1.94336 1.87569 1.89104 1.88852 1.93731 1.94234 1.93351 1.88472 1.88119 1.88241 1.93536 1.92346 1.96244 1.88405 1.87444 1.88127 2.14167 2.14474 1.99676 1.96066 2.15435 2.16817 1.94660 2.09435 2.24201 2.14530 2.12439 2.01349 2.23332 2.24112 1.80849 1.94981 2.08207 2.25098 1.87171 2.12242 2.28891 1.85727 1.86369 1.95411 1.85991 1.96336 1.95842 1.91054 1.91436 1.88897 1.91732 1.91611 1.91630 3.07999 -0.00722 0.01069 3.13159 -2.13661 1.00912 0.65116 -2.48630 -0.11867 3.02032 -2.90507 0.23392 -0.00872 3.11726 0.00774 3.13288 -3.11688 0.00826 1.00801 -1.09684 3.09595 -2.15176 2.02658 -0.06382 0.00633 3.12298 -1.16081 2.99357 0.98899 2.93042 0.80162 -1.20296 0.88961 -1.23919 3.03941 -1.47296 1.60276 0.70011 -2.50735 2.74919 -0.45827 -1.06836 1.00897 3.11862 3.03363 -1.17223 0.93742 0.98393 3.06126 -1.11228 2.93184 -1.20570 0.88325 -1.22703 0.91862 3.00757 0.79615 2.94180 -1.25243 -3.13253 -1.03287 1.06132 0.98737 3.08703 -1.10197 -1.07442 1.02524 3.11943 3.11688 -1.08122 1.01804 -1.01951 1.06558 -3.11835 1.03027 3.11535 -1.06857 -3.13550 0.00228 0.06549 -3.07991 -3.13962 0.00499 0.00579 -3.13278 -0.01116 -3.12986 3.12739 0.00869 0.44196 -2.72790 -2.69707 0.41626 3.11692 0.00331 -0.00188 -3.11550 -3.12207 0.03813 -0.00340 -3.12639 -0.16012 1.93051 -2.25556 2.95166 -1.24088 0.85623 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00004 -0.00003 -0.00023 -0.00024 -0.00032 -0.00033 0.00006 0.00011 0.00014 0.00019 0.00002 -0.00016 -0.00007 0.00002 0.00013 0.00021 -0.00068 -0.00067 -0.00069 -0.00089 -0.00088 -0.00090 0.00003 -0.00007 0.00007 0.00007 0.00008 0.00005 0.00006 0.00006 0.00008 0.00008 0.00009 -0.00023 -0.00018 -0.00024 -0.00019 -0.00026 -0.00020 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00022 -0.00021 -0.00022 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00022 -0.00002 -0.00001 -0.00006 -0.00005 -0.00002 0.00001 -0.00003 -0.00000 0.00005 0.00003 0.00002 0.00001 0.00017 0.00027 0.00013 0.00023 0.00000 0.00012 -0.00007 0.00004 0.00000 -0.00010 0.00008 -0.00002 0.00001 0.00003 0.00000 -0.00012 -0.00009 -0.00012 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00004 -0.00003 -0.00023 -0.00024 -0.00032 -0.00033 0.00006 0.00011 0.00014 0.00019 0.00002 -0.00016 -0.00007 0.00002 0.00013 0.00021 -0.00068 -0.00067 -0.00069 -0.00089 -0.00088 -0.00090 0.00003 -0.00007 0.00007 0.00007 0.00008 0.00005 0.00006 0.00006 0.00008 0.00008 0.00009 -0.00023 -0.00018 -0.00024 -0.00019 -0.00026 -0.00020 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00022 -0.00021 -0.00022 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00022 -0.00002 -0.00001 -0.00006 -0.00005 -0.00002 0.00001 -0.00003 -0.00000 0.00005 0.00003 0.00002 0.00001 0.00017 0.00027 0.00013 0.00023 0.00000 0.00012 -0.00007 0.00004 0.00000 -0.00010 0.00008 -0.00002 0.00001 0.00003 0.00000 -0.00012 -0.00009 -0.00012 3.30777 3.28368 2.55211 2.56668 2.56032 2.33607 2.68034 2.57444 1.91185 2.54245 2.54618 2.75833 2.51216 2.92738 2.85322 2.90364 2.06707 2.90731 2.07326 2.07171 2.89804 2.90074 2.07030 2.59753 2.06515 2.06902 2.06541 2.06858 2.06832 2.07137 2.06582 2.07139 2.06472 2.70440 2.57152 2.04299 2.04126 2.78656 2.67506 2.62349 2.82566 2.03817 2.05906 2.05968 2.05606 1.61164 2.14542 2.03881 2.04600 1.96122 2.09862 2.22322 1.83351 1.94268 1.92789 1.88797 1.96165 1.87040 1.86934 2.02475 1.88497 1.88347 1.89342 1.91033 1.86011 1.92436 1.95265 1.89128 1.92231 1.87583 1.89528 2.12419 1.90904 2.24844 1.91924 1.94386 1.94337 1.87568 1.89104 1.88852 1.93732 1.94234 1.93352 1.88471 1.88119 1.88241 1.93535 1.92345 1.96244 1.88406 1.87445 1.88127 2.14167 2.14474 1.99676 1.96066 2.15434 2.16817 1.94661 2.09436 2.24200 2.14531 2.12439 2.01348 2.23333 2.24111 1.80849 1.94981 2.08209 2.25096 1.87170 2.12241 2.28893 1.85729 1.86371 1.95412 1.85990 1.96336 1.95838 1.91052 1.91439 1.88898 1.91731 1.91610 1.91631 3.08006 -0.00719 0.01065 3.13156 -2.13684 1.00888 0.65083 -2.48663 -0.11861 3.02043 -2.90492 0.23411 -0.00870 3.11710 0.00767 3.13289 -3.11675 0.00848 1.00733 -1.09751 3.09525 -2.15264 2.02569 -0.06472 0.00636 3.12291 -1.16074 2.99364 0.98907 2.93048 0.80168 -1.20290 0.88969 -1.23911 3.03950 -1.47320 1.60258 0.69988 -2.50753 2.74893 -0.45848 -1.06834 1.00899 3.11864 3.03363 -1.17223 0.93743 0.98394 3.06127 -1.11226 2.93187 -1.20566 0.88330 -1.22700 0.91865 3.00761 0.79617 2.94183 -1.25240 -3.13264 -1.03299 1.06121 0.98725 3.08690 -1.10209 -1.07453 1.02512 3.11932 3.11666 -1.08144 1.01781 -1.01971 1.06538 -3.11855 1.03006 3.11514 -1.06879 -3.13551 0.00228 0.06543 -3.07997 -3.13963 0.00500 0.00577 -3.13279 -0.01111 -3.12984 3.12741 0.00869 0.44213 -2.72763 -2.69694 0.41649 3.11693 0.00343 -0.00196 -3.11545 -3.12206 0.03804 -0.00332 -3.12640 -0.16012 1.93055 -2.25556 2.95155 -1.24097 0.85610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001234 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.868703e-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 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7504 1.7377 1.3505 1.3582 1.3549 1.2362 1.4184 1.3623 1.0117 1.3454 1.3474 1.4596 1.3294 1.5491 1.5099 1.5365 1.0938 1.5385 1.0971 1.0963 1.5336 1.535 1.0956 1.3746 1.0928 1.0949 1.093 1.0946 1.0945 1.0961 1.0932 1.0961 1.0926 1.4311 1.3608 1.0811 1.0802 1.4746 1.4156 1.3883 1.4953 1.0786 1.0896 1.0899 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.34 122.9228 116.8148 117.2293 112.3699 120.2421 127.381 105.0524 111.3068 110.461 108.1718 112.3936 107.1664 107.1061 116.0085 108.0015 107.9148 108.4853 109.4538 106.5763 110.257 111.8785 108.3624 110.1404 107.478 108.5914 121.7059 109.3799 128.8269 109.9648 111.3743 111.3463 107.469 108.3487 108.2042 110.9999 111.288 110.7822 107.9864 107.7844 107.8544 110.8878 110.2059 112.4397 107.948 107.3972 107.7888 122.7088 122.8848 114.4061 112.3378 123.4349 124.227 111.5322 119.9973 128.4579 122.9168 121.7188 115.3643 127.9599 128.4069 103.6187 111.7157 119.2939 128.9718 107.2411 121.6055 131.1451 106.4139 106.7815 111.9624 106.565 112.4921 112.209 109.4658 109.6848 108.2303 109.8544 109.7848 109.7961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 176.4705 -0.4135 0.6124 179.4266 -122.4185 57.8184 37.3085 -142.4546 -6.7993 173.0517 -166.4481 13.4029 -0.4996 178.6056 0.4433 179.5006 -178.5838 0.4735 57.7548 -62.8443 177.3847 -123.2866 116.1144 -3.6567 0.3626 178.9335 -66.5096 171.519 56.6648 167.9009 45.9295 -68.9247 50.9711 -71.0002 174.1456 -84.3946 91.8314 40.1136 -143.6604 157.5168 -26.2572 -61.2125 57.8099 178.6836 173.8139 -67.1636 53.71 56.3749 175.3973 -63.729 167.982 -69.0816 50.6068 -70.3034 52.633 172.3213 45.6161 168.5525 -71.7592 -179.4806 -59.1791 60.8092 56.5721 176.8737 -63.138 -61.5595 58.742 178.7304 178.584 -61.9496 58.3292 -58.4134 61.053 -178.6682 59.0303 178.4967 -61.2245 -179.6508 0.1307 3.7524 -176.4661 -179.8869 0.2858 0.332 -179.4953 -0.6395 -179.328 179.1862 0.4977 25.3225 -156.297 -154.5305 23.8501 178.5864 0.1895 -0.1079 -178.5048 -178.8813 2.1849 -0.195 -179.1288 -9.1743 110.6103 -129.2341 169.1179 -71.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 680 A 656 A 656 1038 680 94 94 2393.4498254027 44 44 44 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 -0.0527051240 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.983925 0.000000 7.932243 2.169189 0.000000 7.015913 2.171679 2.174793 0.000000 4.959714 4.493941 3.045256 2.957613 0.000000 3.937066 5.781680 4.903448 4.353515 2.283526 0.000000 8.122444 3.979555 4.336483 4.384428 4.544573 4.236140 0.000000 8.415676 2.659456 3.323737 3.438216 4.303115 4.623244 1.345410 0.000000 2.849820 7.631714 7.238871 5.859936 4.701881 3.088660 6.413948 6.786518 0.000000 3.582836 7.151707 6.969312 5.260080 4.794527 3.814979 6.706723 6.801465 1.549099 0.000000 4.416726 5.677410 5.601688 3.765075 3.862474 3.481566 5.787858 5.638503 2.618546 1.538484 0.000000 1.750390 7.605544 6.788488 5.761174 3.913373 2.451173 6.479259 6.822201 1.509857 2.525693 3.166377 0.000000 3.176669 9.114154 8.771045 7.370358 6.180323 4.421393 7.649187 8.146696 1.536543 2.534720 3.936902 2.531461 0.000000 5.349989 5.833748 5.930576 3.901981 4.707442 4.869052 6.821910 6.419232 3.934721 2.520432 1.533576 4.436015 5.051754 0.000000 5.526732 4.990634 5.367833 3.520012 4.150266 3.556881 4.688428 4.595888 3.214663 2.546217 1.535007 3.985402 4.475155 2.515791 0.000000 2.559305 6.842430 5.786345 5.133387 2.812260 1.418378 5.652904 5.980275 2.602206 3.455417 3.530794 1.374556 3.789452 4.830747 4.130867 0.000000 2.570389 7.498948 6.077620 5.794039 3.063052 2.502810 6.561024 6.819053 3.824226 4.592038 4.648845 2.358622 4.812137 5.742664 5.416427 1.431102 0.000000 1.737653 8.619476 7.215199 6.764311 4.218683 3.659387 7.838038 8.084235 3.994220 4.722651 5.094257 2.516281 4.662269 6.037402 6.109761 2.319505 1.360790 0.000000 4.901209 4.559305 3.543029 3.228286 1.236198 1.362331 3.643416 3.697192 4.112775 4.430279 3.615449 3.533085 5.568148 4.758546 3.564961 2.442987 3.147571 4.394766 0.000000 6.228378 3.720686 3.214237 3.061391 2.370511 2.398211 2.202630 2.272382 4.949023 5.198562 4.229681 4.702356 6.363032 5.313962 3.622547 3.739923 4.555691 5.825166 1.474579 0.000000 7.366491 2.360150 2.373714 2.367071 3.033356 3.717577 2.122821 1.329381 5.988298 5.937591 4.708763 5.864138 7.441320 5.472227 3.946531 4.973544 5.731839 6.969882 2.597351 1.415588 0.000000 6.866195 4.498424 4.336477 4.262677 3.647772 2.962981 1.347370 2.237265 5.330007 5.808853 5.049955 5.254025 6.567574 6.262465 4.171604 4.378877 5.288871 6.558758 2.577841 1.388288 2.203793 0.000000 7.731930 1.350533 1.358226 1.354862 3.146041 4.534371 3.547777 2.438918 6.572689 6.219021 4.798496 6.393273 8.086558 5.163043 4.294629 5.554217 6.157089 7.292768 3.263055 2.627220 1.495278 3.675039 0.000000 9.286389 5.021826 5.625408 5.734203 5.976378 5.449688 1.459643 2.432871 7.431151 7.808599 6.998040 7.616437 8.518589 8.045632 5.762642 6.857379 7.792796 9.059812 5.026927 3.629626 3.515594 2.516735 4.847626 0.000000 3.709842 7.164181 6.925468 5.613271 4.585574 2.716688 5.527482 6.023498 1.093840 2.157102 2.785794 2.109752 2.132182 4.251396 2.825592 2.737148 4.120480 4.584134 3.750618 4.315409 5.378640 4.480784 6.157166 6.449067 0.000000 4.463513 7.602764 7.692360 5.847375 5.739599 4.659032 7.084923 7.209601 2.157278 1.097121 2.154285 3.450890 2.636973 2.826109 2.712209 4.434447 5.631716 5.738920 5.275608 5.842081 6.490381 6.303806 6.806743 8.060589 2.536230 0.000000 3.216875 7.775443 7.427271 5.750518 5.152879 4.425070 7.635334 7.657429 2.155544 1.096300 2.166164 2.717184 2.820232 2.642940 3.480318 3.759771 4.629701 4.476595 5.013675 5.963148 6.689077 6.696958 6.810714 8.798483 3.047420 1.758360 0.000000 3.987447 5.346879 4.887910 3.314480 2.848087 2.788045 5.514125 5.334608 2.783964 2.151540 1.095556 2.772970 4.253368 2.135722 2.151463 2.791209 3.761253 4.326556 2.783167 3.660814 4.240897 4.664278 4.289875 6.835400 2.977533 3.047563 2.556094 0.000000 4.245460 9.300585 9.205608 7.662533 6.830669 5.056965 7.783248 8.295061 2.168393 2.781022 4.153339 3.468375 1.092829 5.174628 4.444840 4.651583 5.789897 5.725994 6.132407 6.732863 7.713336 6.825131 8.386038 8.539803 2.436798 2.434945 3.224729 4.702476 0.000000 2.913803 9.716064 9.281133 7.839336 6.621240 5.092291 8.561904 8.968501 2.187693 2.775856 4.278527 2.861400 1.094877 5.155676 5.098617 4.226081 5.029926 4.594882 6.183614 7.119689 8.165108 7.462868 8.668605 9.503581 3.058261 2.908466 2.623449 4.575575 1.763915 0.000000 3.278971 9.618106 9.164605 7.958635 6.465157 4.496926 7.762392 8.407445 2.185898 3.496717 4.778607 2.756980 1.092967 6.009230 5.195699 3.852647 4.762740 4.611456 5.774354 6.560335 7.758116 6.614558 8.541481 8.545867 2.505450 3.675210 3.799285 4.945357 1.772247 1.772293 0.000000 6.118250 4.971814 5.201811 3.118706 4.530795 5.111656 6.528109 5.927035 4.771954 3.481637 2.180205 5.135950 6.008213 1.094643 2.742749 5.275409 6.119594 6.566041 4.703562 5.091111 4.981357 6.130386 4.433628 7.777363 4.943422 3.811267 3.676870 2.490729 6.138623 6.181584 6.913982 0.000000 5.003515 6.540591 6.363292 4.491296 4.929730 5.231768 7.654684 7.248254 4.163523 2.772062 2.183710 4.442976 5.177329 1.094506 3.478655 4.915731 5.613370 5.697372 5.175810 5.956773 6.194507 6.993869 5.790260 8.935817 4.715114 3.225041 2.442269 2.476607 5.437588 5.063238 6.140438 1.770906 0.000000 5.988778 6.433243 6.806065 4.690868 5.715619 5.653183 7.335554 6.969714 4.286901 2.778216 2.178584 5.076551 5.173046 1.096124 2.792857 5.640427 6.647162 6.879753 5.640075 6.056421 6.167003 6.862971 5.915763 8.446117 4.569102 2.643879 2.941251 3.058250 5.077682 5.259890 6.199432 1.769942 1.770620 0.000000 6.256849 3.940121 4.530298 2.612850 3.920731 3.853209 4.227197 3.859385 4.186357 3.498166 2.178964 4.733498 5.524368 2.755355 1.093186 4.617896 5.788768 6.610506 3.460174 3.256554 3.207457 3.942850 3.365595 5.363330 3.773571 3.733056 4.317037 2.490225 5.534384 6.128204 6.208251 2.528476 3.754323 3.139725 0.000000 6.166244 5.628852 6.287938 4.345594 5.245173 4.535652 5.322244 5.258585 3.628401 2.810676 2.172568 4.686897 4.611083 2.767518 1.096132 5.041658 6.365988 6.956116 4.638273 4.581167 4.799235 4.950490 5.128634 6.217055 3.246757 2.526995 3.742882 3.064744 4.324213 5.220812 5.406980 3.087134 3.786328 2.594988 1.770612 0.000000 5.343372 5.221137 5.465840 3.936061 4.013205 2.918142 4.049554 4.251847 2.915219 2.814533 2.197815 3.653410 4.160406 3.485833 1.092598 3.684535 5.055374 5.856485 3.147769 3.103817 3.715619 3.386439 4.428470 5.059256 2.203770 3.040299 3.852585 2.526796 4.166500 4.961063 4.688650 3.756504 4.344784 3.804352 1.761554 1.768346 0.000000 3.618797 7.317651 5.686030 5.797614 2.869634 2.811776 6.421625 6.642395 4.780644 5.502620 5.345004 3.372241 5.830040 6.395380 5.982289 2.218511 1.081105 2.162293 3.115915 4.445471 5.563626 5.196815 5.968793 7.651959 4.936459 6.547375 5.590310 4.365076 6.778729 6.099398 5.732716 6.617378 6.300095 7.360984 6.190994 6.998796 5.591605 0.000000 4.354158 5.998620 5.436718 4.748151 3.152202 1.011710 3.895517 4.502088 2.910228 3.784832 3.592333 2.709836 4.117969 5.079960 3.339108 2.080871 3.318471 4.359648 2.034890 2.507798 3.837259 2.626800 4.866824 4.949454 2.214248 4.441665 4.573912 3.180826 4.597739 4.956986 4.130911 5.382743 5.583766 5.709166 3.756356 4.183436 2.460325 3.697374 0.000000 2.462333 9.410644 7.861622 7.563911 4.964220 4.655009 8.761883 8.977794 5.015199 5.686010 6.061349 3.567153 5.555702 6.883203 7.139950 3.368279 2.201578 1.080188 5.287182 6.728845 7.836764 7.488814 8.078726 9.988772 5.647410 6.694687 5.317184 5.270586 6.637218 5.359457 5.455618 7.386611 6.428552 7.741303 7.604481 7.988690 6.922384 2.641142 5.388220 0.000000 6.689464 5.576005 5.318312 5.222548 4.198389 2.958546 2.121755 3.249042 5.180077 5.922208 5.429212 5.103161 6.247621 6.780429 4.607253 4.286021 5.205280 6.429447 3.033725 2.249672 3.270784 1.078553 4.722858 2.809166 4.267590 6.389148 6.824154 5.079386 6.512663 7.199196 6.130955 6.799868 7.475033 7.340654 4.608447 5.321383 3.655349 5.162372 2.403571 7.358310 0.000000 9.764043 5.047013 6.039260 5.878061 6.557942 6.032780 2.092324 2.717360 7.674136 7.906318 7.068559 8.046176 8.722476 8.007513 5.698653 7.422173 8.466323 9.689085 5.616687 4.205550 3.897686 3.222201 5.088967 1.089611 6.676032 8.025806 8.931888 7.058937 8.616656 9.712251 8.836223 7.713129 8.971668 8.282701 5.264306 5.980385 5.095093 8.417079 5.470473 10.659629 3.575119 0.000000 10.044489 5.178454 5.705873 6.179881 6.415695 6.139258 2.095304 2.754514 8.360394 8.740695 7.861401 8.423642 9.487927 8.861122 6.682960 7.549738 8.353419 9.665373 5.585544 4.179309 3.903684 3.187724 5.116391 1.089934 7.408600 9.050962 9.696563 7.609111 9.562235 10.456816 9.486711 8.511240 9.721820 9.317831 6.192445 7.190081 6.024133 8.083422 5.749135 10.538987 3.515486 1.783789 0.000000 9.071970 5.955454 6.365166 6.409941 6.255336 5.354435 2.075573 3.310193 7.224413 7.795018 7.180983 7.421191 8.175981 8.366329 5.983521 6.711548 7.661362 8.891647 5.190559 3.946769 4.189896 2.619147 5.622189 1.088024 6.197146 8.027284 8.801637 7.034128 8.191452 9.202635 8.081265 8.231923 9.231288 8.748226 5.774328 6.414367 5.132794 7.562290 4.730321 9.821798 2.465049 1.781466 1.781853 0.000000 C16H20F3N3OS 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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4215,.542,-.8089;-4.2922,-1.6441,-.7549;-3.2641,-.6373,-2.378;-2.1509,-1.905,-1.0056;-.4125,.3163,-1.8952;.6245,1.3338,-.1335;-3.3412,1.6092,1.3304;-3.8647,.5658,.6615;2.8404,-.0956,1.4748;2.542,-1.6107,1.3521;1.1637,-1.9826,.7786;2.9357,.5565,.1163;4.0988,.1369,2.3253;1.1166,-3.4767,.4361;.0265,-1.6261,1.7461;1.9461,1.1638,-.6195;2.3622,1.6134,-1.9128;3.6719,1.3383,-2.1593;-.4704,.842,-.7779;-1.7452,.9745,-.0486;-2.9089,.1789,-.1775;-2.0798,1.8845,.9451;-3.1517,-.9942,-1.0723;-4.1365,2.3155,2.3299;2.0049,.3751,2.001;2.6353,-2.0566,2.3502;3.328,-2.0603,.734;1.0163,-1.4265,-.1537;3.9451,-.255,3.3338;4.9674,-.3776,1.9016;4.336,1.201,2.4021;.1433,-3.7529,.0182;1.8861,-3.741,-.296;1.2815,-4.0865,1.3319;-.946,-1.8739,1.3127;.1335,-2.1896,2.6802;.0107,-.563,1.9976;1.7052,2.1166,-2.6084;.5241,1.5516,.8494;4.2525,1.5689,-3.0405;-1.5208,2.6981,1.3797;-4.4632,1.6133,3.0964;-5.0034,2.7728,1.8531;-3.5132,3.0864,2.7783; 0.3450957 0.1329463 0.1300724 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= 656 RedAO= T EigKep= 1.02D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.25D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37115848801 -1559.37115848808 -0.000000000072 -1559.37115849 2 1.554252682083e+03 -8.452552727590e+03 2.945518311758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13638 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 790000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.27D-14 1.00D-09 XBig12= 2.71D+02 5.95D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.27D-14 1.00D-09 XBig12= 5.92D+01 1.63D+00. 132 vectors produced by pass 2 Test12= 5.27D-14 1.00D-09 XBig12= 7.42D-01 1.00D-01. 132 vectors produced by pass 3 Test12= 5.27D-14 1.00D-09 XBig12= 3.24D-03 4.33D-03. 132 vectors produced by pass 4 Test12= 5.27D-14 1.00D-09 XBig12= 9.20D-06 2.34D-04. 115 vectors produced by pass 5 Test12= 5.27D-14 1.00D-09 XBig12= 1.76D-08 8.81D-06. 48 vectors produced by pass 6 Test12= 5.27D-14 1.00D-09 XBig12= 2.93D-11 6.28D-07. 3 vectors produced by pass 7 Test12= 5.27D-14 1.00D-09 XBig12= 4.64D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 826 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.595 -3.484 285.353 -20.104 6.008 329.296 397.509 -6.762 298.214 -18.298 8.057 350.140 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41988.900S 2022-01-13T00:49:30.000 -88.87686 -24.72435 -24.72177 -24.72059 -19.10883 -14.41890 -14.36155 -14.35702 -10.44490 -10.29960 -10.23567 -10.23024 -10.21781 -10.20970 -10.20605 -10.20274 -10.19834 -10.18470 -10.17829 -10.16301 -10.15791 -10.15599 -10.14687 -10.14510 -7.96303 -5.92588 -5.92219 -5.91905 -1.32858 -1.24124 -1.23809 -1.08456 -1.05858 -0.95122 -0.88153 -0.87751 -0.82260 -0.81742 -0.77646 -0.76418 -0.74413 -0.72039 -0.70507 -0.67483 -0.67400 -0.66404 -0.62339 -0.62253 -0.61477 -0.60818 -0.59480 -0.57964 -0.56218 -0.55083 -0.54819 -0.52989 -0.51005 -0.49750 -0.48963 -0.48582 -0.48508 -0.46876 -0.45965 -0.45393 -0.45055 -0.44737 -0.43628 -0.43391 -0.43263 -0.42575 -0.42082 -0.41899 -0.41454 -0.40796 -0.40360 -0.39993 -0.39445 -0.38655 -0.37559 -0.37121 -0.36084 -0.35386 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2.10421 2.11477 2.12539 2.13725 2.14337 2.16055 2.16674 2.17913 2.18916 2.19544 2.21209 2.21596 2.22494 2.24024 2.25130 2.26031 2.26988 2.28021 2.30681 2.31568 2.36444 2.37404 2.39381 2.41092 2.42034 2.43257 2.44093 2.44915 2.46809 2.47140 2.48450 2.49167 2.50266 2.50810 2.51783 2.52438 2.52908 2.53942 2.54164 2.55472 2.56210 2.57454 2.57894 2.58554 2.59543 2.60363 2.61995 2.63031 2.63637 2.65274 2.66447 2.67821 2.68626 2.69578 2.71096 2.72334 2.72880 2.73111 2.73817 2.74371 2.75489 2.76257 2.76997 2.77618 2.79001 2.80212 2.81242 2.82130 2.83719 2.85371 2.85473 2.86144 2.88584 2.89461 2.90980 2.92092 2.92843 2.93341 2.94902 2.95945 2.96762 2.97793 2.98974 2.99979 3.01047 3.02302 3.03684 3.04179 3.05821 3.06797 3.08848 3.09370 3.10557 3.12562 3.16973 3.19977 3.20663 3.21435 3.23707 3.26437 3.29693 3.32259 3.33554 3.35080 3.38080 3.41330 3.46101 3.47903 3.51030 3.52954 3.56111 3.59989 3.62832 3.67213 3.70515 3.71463 3.73293 3.73596 3.74121 3.74735 3.76762 3.77597 3.78740 3.78794 3.80688 3.81301 3.82419 3.82819 3.84510 3.85195 3.85691 3.88440 3.88721 3.90844 3.93908 3.96692 3.98589 4.00929 4.01885 4.07764 4.09774 4.10375 4.14546 4.16566 4.16878 4.17197 4.25479 4.25533 4.31133 4.32385 4.37701 4.44286 4.56145 4.74415 4.88275 4.92570 4.93393 4.98265 5.08341 5.15197 5.32102 5.44576 5.82380 6.34145 6.36066 6.37588 6.39028 6.40469 6.45015 6.49654 6.73895 6.75427 8.03289 17.31770 17.50499 17.53627 23.54614 23.61467 23.76184 23.81744 23.85612 23.87779 23.90664 23.93390 23.95201 23.95699 23.98321 23.99692 24.02330 24.10641 24.11992 24.17569 35.51217 35.58051 35.65696 50.04941 66.75093 66.77064 66.82821 189.20993 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 41 42 43 44 S F F F O N N N 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 H H H H H H H H -0.191859 -0.124827 -0.098219 -0.090112 -0.433769 0.066328 0.122626 -0.182688 0.484527 -0.752163 0.459116 0.760871 -0.700287 -0.494459 -0.699802 -0.912582 0.227582 -0.331524 -0.409290 1.029355 -1.168868 -0.211390 0.460771 -0.285018 0.161498 0.155918 0.162462 0.136710 0.159042 0.171724 0.163702 0.146608 0.148816 0.148671 0.154887 0.151235 0.134300 0.169818 0.294750 0.212179 0.201899 0.205269 0.202252 0.193941 -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 S F F F O N N N C C C C C C C C C C C C C C C C -0.191859 -0.124827 -0.098219 -0.090112 -0.433769 0.361079 0.122626 -0.182688 0.646026 -0.433783 0.595826 0.760871 -0.205818 -0.050365 -0.259380 -0.912582 0.397400 -0.119346 -0.409290 1.029355 -1.168868 -0.009491 0.460771 0.316444 0.00000 5.89451550e-01 2.97279244e+00 3.98968462e+00 3.84595382e+02 -3.48392969e+00 2.85353055e+02 -2.01040542e+01 6.00803249e+00 3.29296471e+02 -7.9196 -0.0005 0.0006 0.0015 7.8126 10.7704 23.2919 32.5199 43.8030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1987 32.4204 43.7553 54.0651 55.7815 61.0737 83.7798 86.4874 118.0334 125.7360 133.2438 146.5465 160.2476 173.9359 182.8536 198.1352 233.2033 239.3330 251.5839 268.7184 275.6110 281.4740 297.9939 310.2797 341.9309 386.7262 389.4019 403.9108 415.2961 429.5045 451.9199 461.7710 494.4980 509.5433 548.2996 552.3757 564.3594 583.4960 604.4203 631.6918 651.7404 663.2400 696.1221 712.4799 721.8996 732.0176 763.2816 781.5092 825.2623 825.4037 869.2653 882.7668 889.4911 907.8492 912.9497 945.3403 948.1457 972.7179 977.0242 1014.5333 1033.1405 1050.8701 1058.7733 1063.7220 1080.6087 1083.5861 1102.8946 1118.9728 1137.2144 1153.1196 1159.3766 1182.3562 1192.1839 1201.0060 1214.1823 1261.8197 1267.6000 1309.8341 1318.2725 1324.1953 1346.6777 1368.7653 1388.0362 1393.8036 1398.0571 1406.3429 1411.3010 1416.4416 1420.0375 1445.2169 1464.6080 1466.3664 1473.6330 1475.1114 1476.1174 1480.8611 1485.7262 1491.1197 1493.0849 1496.1726 1508.7498 1514.1816 1542.1282 1573.5997 1602.0635 1648.3136 3002.0215 3006.9354 3015.2596 3022.6005 3029.2773 3040.0469 3054.0085 3067.4378 3067.9719 3075.8070 3080.2611 3086.7000 3096.5039 3098.4687 3144.0671 3169.1433 3215.8274 3240.6408 3264.4430 3589.9476 4.8185 5.5826 4.8920 8.2200 2.7600 1.5343 4.0055 6.1229 2.6648 6.6245 5.6042 4.6536 3.8651 3.3547 3.7117 5.2291 1.5983 1.9687 2.5074 2.4849 1.6912 1.4399 3.1458 4.6286 3.5698 6.4382 3.5125 5.7705 3.4340 5.1395 3.8907 2.9026 3.6998 5.8289 4.3804 6.4349 3.2706 1.5673 3.3167 4.6318 2.1930 6.5882 7.0475 8.5500 2.2388 5.2085 6.8616 5.3871 3.7061 2.9754 1.5717 1.7529 1.5945 2.6790 2.0410 1.3414 2.2464 1.4827 2.1480 1.9389 7.0899 10.7749 6.9902 1.7659 1.8083 2.8166 2.2955 1.6082 2.0301 1.3219 2.4214 2.5770 1.7852 2.2880 2.6621 1.3391 1.9119 1.3158 4.1564 3.1685 1.2304 1.3368 1.3882 1.3539 1.2749 1.8243 2.9486 1.4535 2.3024 1.8428 1.0391 1.8853 1.3210 1.3328 1.0915 1.0509 1.1353 1.0839 1.0660 1.0538 2.2832 2.6889 3.3762 5.0886 5.0926 4.7492 1.0560 1.0382 1.0453 1.0367 1.0812 1.0934 1.0896 1.0323 1.0999 1.1022 1.0951 1.0997 1.1010 1.1032 1.1073 1.1058 1.0907 1.1008 1.1010 1.0776 0.0015 0.0035 0.0055 0.0142 0.0051 0.0034 0.0166 0.0270 0.0219 0.0617 0.0586 0.0589 0.0585 0.0598 0.0731 0.1209 0.0512 0.0664 0.0935 0.1057 0.0757 0.0672 0.1646 0.2625 0.2459 0.5673 0.3138 0.5547 0.3490 0.5586 0.4682 0.3647 0.5330 0.8917 0.7759 1.1568 0.6137 0.3144 0.7139 1.0890 0.5488 1.7075 2.0121 2.5572 0.6874 1.6444 2.3553 1.9385 1.4871 1.1944 0.6997 0.8048 0.7433 1.3009 1.0023 0.7063 1.1898 0.8266 1.2081 1.1758 4.4587 7.0107 4.6168 1.1773 1.2441 1.9485 1.6451 1.1864 1.5468 1.0356 1.9176 2.1225 1.4950 1.9444 2.3123 1.2562 1.8100 1.3300 4.2558 3.2734 1.3147 1.4756 1.5759 1.5497 1.4681 2.1259 3.4603 1.7181 2.7354 2.2678 1.3132 2.3885 1.6902 1.7087 1.4013 1.3578 1.4765 1.4199 1.4002 1.3899 3.0622 3.6323 4.7307 7.4240 7.7011 7.6023 5.6069 5.5305 5.5993 5.5803 5.8456 5.9535 5.9875 5.7226 6.0994 6.1436 6.1221 6.1734 6.2196 6.2401 6.4492 6.5433 6.6459 6.8113 6.9130 8.1823 2.9050 0.4324 0.4308 2.3766 2.1298 1.2730 0.9052 4.9814 0.0370 1.9005 0.9322 1.7115 4.7392 2.9994 4.7252 1.4003 2.5219 4.8640 3.9782 6.1727 4.3410 2.5225 6.5059 14.6068 2.9051 0.6242 3.5242 4.5422 1.7867 4.9401 12.3799 3.8730 15.6481 14.4764 20.0101 4.1182 45.7512 118.9927 16.1855 8.5051 32.7584 19.1710 0.1577 8.7856 79.4488 25.9966 3.7507 57.1203 34.4755 12.1502 14.1787 4.6150 19.4833 16.0518 23.1918 9.8410 7.9893 0.2920 1.7292 13.0904 90.8571 453.0286 294.6778 1.3697 61.8181 144.2536 264.9259 7.4961 5.6337 1.9884 34.2243 99.2663 7.0446 12.2116 205.7887 5.6796 45.5417 15.9255 310.9031 41.4074 1.9859 17.3972 13.6543 32.3090 12.8816 44.4935 8.3056 15.5152 94.3275 42.4030 22.6531 62.8998 13.1748 77.4015 27.0234 11.0013 42.1741 16.0556 19.2539 30.1421 38.8618 114.0174 104.7392 234.7908 267.8084 629.8084 38.8822 74.3401 48.5752 43.8339 8.5743 30.7779 51.5846 30.9477 70.1855 73.7531 114.9142 79.7453 64.4379 55.5550 9.4989 3.6384 1.8304 3.2712 11.9009 111.7941 0.01 0.06 0.02 -0.06 0.03 0.06 -0.01 -0.06 0.04 -0.06 -0.03 0.11 0.01 -0.08 0.06 -0.01 -0.03 0.05 -0.05 0.11 -0.08 -0.05 0.09 -0.04 0.02 -0.05 -0.00 0.08 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Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 0 0 0 339.2509095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/wate #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 penthiopyrad_2 CONF365 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 41 42 43 44 32 19 19 19 16 14 14 14 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 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 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 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 680 A 656 A 656 1038 680 94 94 2393.4498254027 44 44 44 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 -0.0527051240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.983925 0.000000 7.932243 2.169189 0.000000 7.015913 2.171679 2.174793 0.000000 4.959714 4.493941 3.045256 2.957613 0.000000 3.937066 5.781680 4.903448 4.353515 2.283526 0.000000 8.122444 3.979555 4.336483 4.384428 4.544573 4.236140 0.000000 8.415676 2.659456 3.323737 3.438216 4.303115 4.623244 1.345410 0.000000 2.849820 7.631714 7.238871 5.859936 4.701881 3.088660 6.413948 6.786518 0.000000 3.582836 7.151707 6.969312 5.260080 4.794527 3.814979 6.706723 6.801465 1.549099 0.000000 4.416726 5.677410 5.601688 3.765075 3.862474 3.481566 5.787858 5.638503 2.618546 1.538484 0.000000 1.750390 7.605544 6.788488 5.761174 3.913373 2.451173 6.479259 6.822201 1.509857 2.525693 3.166377 0.000000 3.176669 9.114154 8.771045 7.370358 6.180323 4.421393 7.649187 8.146696 1.536543 2.534720 3.936902 2.531461 0.000000 5.349989 5.833748 5.930576 3.901981 4.707442 4.869052 6.821910 6.419232 3.934721 2.520432 1.533576 4.436015 5.051754 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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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4215,.542,-.8089;-4.2922,-1.6441,-.7549;-3.2641,-.6373,-2.378;-2.1509,-1.905,-1.0056;-.4125,.3163,-1.8952;.6245,1.3338,-.1335;-3.3412,1.6092,1.3304;-3.8647,.5658,.6615;2.8404,-.0956,1.4748;2.542,-1.6107,1.3521;1.1637,-1.9826,.7786;2.9357,.5565,.1163;4.0988,.1369,2.3253;1.1166,-3.4767,.4361;.0265,-1.6261,1.7461;1.9461,1.1638,-.6195;2.3622,1.6134,-1.9128;3.6719,1.3383,-2.1593;-.4704,.842,-.7779;-1.7452,.9745,-.0486;-2.9089,.1789,-.1775;-2.0798,1.8845,.9451;-3.1517,-.9942,-1.0723;-4.1365,2.3155,2.3299;2.0049,.3751,2.001;2.6353,-2.0566,2.3502;3.328,-2.0603,.734;1.0163,-1.4265,-.1537;3.9451,-.255,3.3338;4.9674,-.3776,1.9016;4.336,1.201,2.4021;.1433,-3.7529,.0182;1.8861,-3.741,-.296;1.2815,-4.0865,1.3319;-.946,-1.8739,1.3127;.1335,-2.1896,2.6802;.0107,-.563,1.9976;1.7052,2.1166,-2.6084;.5241,1.5516,.8494;4.2525,1.5689,-3.0405;-1.5208,2.6981,1.3797;-4.4632,1.6133,3.0964;-5.0034,2.7728,1.8531;-3.5132,3.0864,2.7783; 0.3450957 0.1329463 0.1300724 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= 656 RedAO= T EigKep= 1.02D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.25D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37115848812 -1559.37115848810 0.000000000025 -1559.37115849 2 1.554252682133e+03 -8.452552728679e+03 2.945518312796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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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1.30696 1.31205 1.33453 1.35022 1.35865 1.37102 1.38496 1.39087 1.39782 1.42408 1.42840 1.43024 1.44143 1.44739 1.45214 1.45312 1.46340 1.47829 1.48012 1.48317 1.49079 1.50074 1.50602 1.51678 1.52028 1.52204 1.52785 1.53182 1.54062 1.54802 1.55303 1.55556 1.56006 1.56493 1.57091 1.57977 1.58277 1.58922 1.58979 1.60471 1.61351 1.61863 1.62960 1.63311 1.63959 1.64869 1.65715 1.66209 1.66677 1.67251 1.67595 1.68119 1.69551 1.70356 1.70731 1.72398 1.72901 1.73445 1.74155 1.75911 1.76339 1.76419 1.76679 1.77515 1.77849 1.78903 1.80018 1.80200 1.80943 1.81434 1.82265 1.82878 1.84565 1.85167 1.86168 1.86379 1.87756 1.88544 1.90456 1.90747 1.91181 1.92853 1.94913 1.95705 1.96081 1.96941 1.97974 1.99530 1.99723 2.00959 2.01464 2.02770 2.03750 2.04389 2.05697 2.07029 2.07961 2.08260 2.09292 2.09876 2.10421 2.11477 2.12539 2.13725 2.14337 2.16055 2.16674 2.17913 2.18916 2.19544 2.21209 2.21596 2.22494 2.24024 2.25130 2.26031 2.26988 2.28021 2.30681 2.31568 2.36444 2.37404 2.39381 2.41092 2.42034 2.43257 2.44093 2.44915 2.46809 2.47140 2.48450 2.49167 2.50266 2.50810 2.51783 2.52438 2.52908 2.53942 2.54164 2.55472 2.56210 2.57454 2.57894 2.58554 2.59543 2.60363 2.61995 2.63031 2.63637 2.65274 2.66447 2.67821 2.68626 2.69578 2.71096 2.72334 2.72880 2.73111 2.73817 2.74371 2.75489 2.76257 2.76997 2.77618 2.79001 2.80212 2.81242 2.82130 2.83719 2.85371 2.85473 2.86144 2.88584 2.89461 2.90980 2.92092 2.92843 2.93341 2.94902 2.95945 2.96762 2.97793 2.98974 2.99979 3.01047 3.02302 3.03684 3.04179 3.05821 3.06797 3.08848 3.09370 3.10557 3.12562 3.16973 3.19977 3.20663 3.21435 3.23707 3.26437 3.29693 3.32259 3.33554 3.35080 3.38080 3.41330 3.46101 3.47903 3.51030 3.52954 3.56111 3.59989 3.62832 3.67213 3.70515 3.71463 3.73293 3.73596 3.74121 3.74735 3.76762 3.77597 3.78740 3.78794 3.80688 3.81301 3.82419 3.82819 3.84510 3.85195 3.85691 3.88440 3.88721 3.90844 3.93908 3.96692 3.98589 4.00929 4.01885 4.07764 4.09774 4.10375 4.14546 4.16566 4.16878 4.17197 4.25479 4.25533 4.31133 4.32385 4.37701 4.44286 4.56145 4.74415 4.88275 4.92570 4.93393 4.98265 5.08341 5.15197 5.32102 5.44576 5.82380 6.34145 6.36066 6.37588 6.39028 6.40469 6.45015 6.49654 6.73895 6.75427 8.03289 17.31770 17.50499 17.53627 23.54614 23.61467 23.76184 23.81744 23.85612 23.87779 23.90664 23.93390 23.95201 23.95699 23.98321 23.99692 24.02330 24.10641 24.11992 24.17569 35.51217 35.58051 35.65696 50.04941 66.75093 66.77064 66.82821 189.20993 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 41 42 43 44 S F F F O N N N 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 H H H H H H H H -0.191859 -0.124827 -0.098219 -0.090112 -0.433769 0.066328 0.122626 -0.182688 0.484527 -0.752163 0.459116 0.760871 -0.700287 -0.494460 -0.699802 -0.912583 0.227582 -0.331524 -0.409290 1.029355 -1.168868 -0.211390 0.460771 -0.285018 0.161498 0.155918 0.162462 0.136710 0.159042 0.171724 0.163702 0.146608 0.148816 0.148671 0.154887 0.151235 0.134300 0.169818 0.294750 0.212179 0.201899 0.205269 0.202252 0.193941 -0.00000 1.4982 7.5561 10.1408 12.7348 -154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678 -8.3819 7.4775 0.9044 -19.2030 -16.7384 7.6678 -42.0079 26.4548 18.9934 -61.7657 61.3602 39.9345 -16.7122 31.1211 22.0480 -41.4066 -7965.1285 -2188.1963 -1878.9149 -237.6917 -225.1037 -67.4465 124.8879 -102.7517 54.8912 -1567.2360 -1425.7780 -603.4698 90.8148 -77.7331 -28.0393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-01-13T00:00:00.000 0 Wavefunction penthiopyrad_2 CONF365 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3711585 RMSD=2.167e-10 Dipole=-0.7844213,-4.7407185,1.418733 Quadrupole=8.0224873,1.3534608,-9.375948,16.8633501,-6.0773299,5.2855572 PG=C01 [X(C16H20F3N3O1S1)] 0 3.6501065022 0.0589984317 3.0668736027 0 -2.292328468 1.4800705745 -3.5193940863 0 -2.1696649175 2.618052961 -1.6767512223 0 -0.4089107686 1.5983986991 -2.4447195368 0 -0.308898047 1.6061054802 0.5111919315 0 0.1490480485 -0.4696890533 1.3453715582 0 -3.1240638689 -1.5735294166 -1.1068021752 0 -3.0371347962 -0.5738531507 -2.0030275995 0 2.9310637471 -1.7660979566 0.9996349197 0 3.5211040701 -1.1619429945 -0.2990401724 0 2.5382952005 -0.3773587131 -1.1852952085 0 2.5105671201 -0.684890821 1.9659899582 0 3.9205004144 -2.7599401244 1.6275348529 0 3.301709968 0.4055808136 -2.2604972467 0 1.4984831996 -1.2975240717 -1.839767915 0 1.2838417724 -0.0798010176 2.1016962086 0 1.2471066483 0.9713927129 3.0721057292 0 2.4544964385 1.1671763181 3.6684505717 0 -0.5404267396 0.3923077264 0.5469155937 0 -1.591620986 -0.2212467494 -0.2855060894 0 -2.1169264076 0.2506224962 -1.5124059493 0 -2.2780275484 -1.4087902152 -0.0711914916 0 -1.7486942285 1.4779258757 -2.2831111479 0 -4.0751157109 -2.6620697233 -1.3096253184 0 2.032081754 -2.3305146381 0.7355325003 0 3.9458282306 -1.9816262257 -0.8918322802 0 4.3584397251 -0.5122487124 -0.018613135 0 2.0138596432 0.351490398 -0.5576097845 0 4.1128376955 -3.5830011609 0.9348212774 0 4.8813728734 -2.2825103472 1.8455751675 0 3.5279846529 -3.1779437165 2.5580082634 0 2.614032389 0.9760628699 -2.8928689396 0 4.0105441736 1.1086803542 -1.8120002879 0 3.8669751507 -0.2739685297 -2.9087070027 0 0.7940148214 -0.7210744092 -2.4451486721 0 1.9939798225 -2.0220488975 -2.4963133813 0 0.9155283285 -1.8573943172 -1.1045948126 0 0.3562097296 1.5391030389 3.3018798311 0 0.0416049997 -1.4585327804 1.1604361383 0 2.7163353031 1.8789297785 4.4376414201 0 -2.230307071 -2.1198928062 0.7383344298 0 -3.875438419 -3.1453026608 -2.2655889622 0 -5.0914225743 -2.2684175581 -1.2989671115 0 -3.9492042974 -3.3791439581 -0.5010786897 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6501,.059,3.0669;-2.2923,1.4801,-3.5194;-2.1697,2.6181,-1.6768;-.4089,1.5984,-2.4447;-.3089,1.6061,.5112;.149,-.4697,1.3454;-3.1241,-1.5735,-1.1068;-3.0371,-.5739,-2.003;2.9311,-1.7661,.9996;3.5211,-1.1619,-.299;2.5383,-.3774,-1.1853;2.5106,-.6849,1.966;3.9205,-2.7599,1.6275;3.3017,.4056,-2.2605;1.4985,-1.2975,-1.8398;1.2838,-.0798,2.1017;1.2471,.9714,3.0721;2.4545,1.1672,3.6685;-.5404,.3923,.5469;-1.5916,-.2212,-.2855;-2.1169,.2506,-1.5124;-2.278,-1.4088,-.0712;-1.7487,1.4779,-2.2831;-4.0751,-2.6621,-1.3096;2.0321,-2.3305,.7355;3.9458,-1.9816,-.8918;4.3584,-.5122,-.0186;2.0139,.3515,-.5576;4.1128,-3.583,.9348;4.8814,-2.2825,1.8456;3.528,-3.1779,2.558;2.614,.9761,-2.8929;4.0105,1.1087,-1.812;3.867,-.274,-2.9087;.794,-.7211,-2.4451;1.994,-2.022,-2.4963;.9155,-1.8574,-1.1046;.3562,1.5391,3.3019;.0416,-1.4585,1.1604;2.7163,1.8789,4.4376;-2.2303,-2.1199,.7383;-3.8754,-3.1453,-2.2656;-5.0914,-2.2684,-1.299;-3.9492,-3.3791,-.5011; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/wate #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 penthiopyrad_2 CONF365 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 41 42 43 44 32 19 19 19 16 14 14 14 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 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 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 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 680 A 656 A 656 1038 680 94 94 2393.4498254027 44 44 44 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 -0.0527051240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.983925 0.000000 7.932243 2.169189 0.000000 7.015913 2.171679 2.174793 0.000000 4.959714 4.493941 3.045256 2.957613 0.000000 3.937066 5.781680 4.903448 4.353515 2.283526 0.000000 8.122444 3.979555 4.336483 4.384428 4.544573 4.236140 0.000000 8.415676 2.659456 3.323737 3.438216 4.303115 4.623244 1.345410 0.000000 2.849820 7.631714 7.238871 5.859936 4.701881 3.088660 6.413948 6.786518 0.000000 3.582836 7.151707 6.969312 5.260080 4.794527 3.814979 6.706723 6.801465 1.549099 0.000000 4.416726 5.677410 5.601688 3.765075 3.862474 3.481566 5.787858 5.638503 2.618546 1.538484 0.000000 1.750390 7.605544 6.788488 5.761174 3.913373 2.451173 6.479259 6.822201 1.509857 2.525693 3.166377 0.000000 3.176669 9.114154 8.771045 7.370358 6.180323 4.421393 7.649187 8.146696 1.536543 2.534720 3.936902 2.531461 0.000000 5.349989 5.833748 5.930576 3.901981 4.707442 4.869052 6.821910 6.419232 3.934721 2.520432 1.533576 4.436015 5.051754 0.000000 5.526732 4.990634 5.367833 3.520012 4.150266 3.556881 4.688428 4.595888 3.214663 2.546217 1.535007 3.985402 4.475155 2.515791 0.000000 2.559305 6.842430 5.786345 5.133387 2.812260 1.418378 5.652904 5.980275 2.602206 3.455417 3.530794 1.374556 3.789452 4.830747 4.130867 0.000000 2.570389 7.498948 6.077620 5.794039 3.063052 2.502810 6.561024 6.819053 3.824226 4.592038 4.648845 2.358622 4.812137 5.742664 5.416427 1.431102 0.000000 1.737653 8.619476 7.215199 6.764311 4.218683 3.659387 7.838038 8.084235 3.994220 4.722651 5.094257 2.516281 4.662269 6.037402 6.109761 2.319505 1.360790 0.000000 4.901209 4.559305 3.543029 3.228286 1.236198 1.362331 3.643416 3.697192 4.112775 4.430279 3.615449 3.533085 5.568148 4.758546 3.564961 2.442987 3.147571 4.394766 0.000000 6.228378 3.720686 3.214237 3.061391 2.370511 2.398211 2.202630 2.272382 4.949023 5.198562 4.229681 4.702356 6.363032 5.313962 3.622547 3.739923 4.555691 5.825166 1.474579 0.000000 7.366491 2.360150 2.373714 2.367071 3.033356 3.717577 2.122821 1.329381 5.988298 5.937591 4.708763 5.864138 7.441320 5.472227 3.946531 4.973544 5.731839 6.969882 2.597351 1.415588 0.000000 6.866195 4.498424 4.336477 4.262677 3.647772 2.962981 1.347370 2.237265 5.330007 5.808853 5.049955 5.254025 6.567574 6.262465 4.171604 4.378877 5.288871 6.558758 2.577841 1.388288 2.203793 0.000000 7.731930 1.350533 1.358226 1.354862 3.146041 4.534371 3.547777 2.438918 6.572689 6.219021 4.798496 6.393273 8.086558 5.163043 4.294629 5.554217 6.157089 7.292768 3.263055 2.627220 1.495278 3.675039 0.000000 9.286389 5.021826 5.625408 5.734203 5.976378 5.449688 1.459643 2.432871 7.431151 7.808599 6.998040 7.616437 8.518589 8.045632 5.762642 6.857379 7.792796 9.059812 5.026927 3.629626 3.515594 2.516735 4.847626 0.000000 3.709842 7.164181 6.925468 5.613271 4.585574 2.716688 5.527482 6.023498 1.093840 2.157102 2.785794 2.109752 2.132182 4.251396 2.825592 2.737148 4.120480 4.584134 3.750618 4.315409 5.378640 4.480784 6.157166 6.449067 0.000000 4.463513 7.602764 7.692360 5.847375 5.739599 4.659032 7.084923 7.209601 2.157278 1.097121 2.154285 3.450890 2.636973 2.826109 2.712209 4.434447 5.631716 5.738920 5.275608 5.842081 6.490381 6.303806 6.806743 8.060589 2.536230 0.000000 3.216875 7.775443 7.427271 5.750518 5.152879 4.425070 7.635334 7.657429 2.155544 1.096300 2.166164 2.717184 2.820232 2.642940 3.480318 3.759771 4.629701 4.476595 5.013675 5.963148 6.689077 6.696958 6.810714 8.798483 3.047420 1.758360 0.000000 3.987447 5.346879 4.887910 3.314480 2.848087 2.788045 5.514125 5.334608 2.783964 2.151540 1.095556 2.772970 4.253368 2.135722 2.151463 2.791209 3.761253 4.326556 2.783167 3.660814 4.240897 4.664278 4.289875 6.835400 2.977533 3.047563 2.556094 0.000000 4.245460 9.300585 9.205608 7.662533 6.830669 5.056965 7.783248 8.295061 2.168393 2.781022 4.153339 3.468375 1.092829 5.174628 4.444840 4.651583 5.789897 5.725994 6.132407 6.732863 7.713336 6.825131 8.386038 8.539803 2.436798 2.434945 3.224729 4.702476 0.000000 2.913803 9.716064 9.281133 7.839336 6.621240 5.092291 8.561904 8.968501 2.187693 2.775856 4.278527 2.861400 1.094877 5.155676 5.098617 4.226081 5.029926 4.594882 6.183614 7.119689 8.165108 7.462868 8.668605 9.503581 3.058261 2.908466 2.623449 4.575575 1.763915 0.000000 3.278971 9.618106 9.164605 7.958635 6.465157 4.496926 7.762392 8.407445 2.185898 3.496717 4.778607 2.756980 1.092967 6.009230 5.195699 3.852647 4.762740 4.611456 5.774354 6.560335 7.758116 6.614558 8.541481 8.545867 2.505450 3.675210 3.799285 4.945357 1.772247 1.772293 0.000000 6.118250 4.971814 5.201811 3.118706 4.530795 5.111656 6.528109 5.927035 4.771954 3.481637 2.180205 5.135950 6.008213 1.094643 2.742749 5.275409 6.119594 6.566041 4.703562 5.091111 4.981357 6.130386 4.433628 7.777363 4.943422 3.811267 3.676870 2.490729 6.138623 6.181584 6.913982 0.000000 5.003515 6.540591 6.363292 4.491296 4.929730 5.231768 7.654684 7.248254 4.163523 2.772062 2.183710 4.442976 5.177329 1.094506 3.478655 4.915731 5.613370 5.697372 5.175810 5.956773 6.194507 6.993869 5.790260 8.935817 4.715114 3.225041 2.442269 2.476607 5.437588 5.063238 6.140438 1.770906 0.000000 5.988778 6.433243 6.806065 4.690868 5.715619 5.653183 7.335554 6.969714 4.286901 2.778216 2.178584 5.076551 5.173046 1.096124 2.792857 5.640427 6.647162 6.879753 5.640075 6.056421 6.167003 6.862971 5.915763 8.446117 4.569102 2.643879 2.941251 3.058250 5.077682 5.259890 6.199432 1.769942 1.770620 0.000000 6.256849 3.940121 4.530298 2.612850 3.920731 3.853209 4.227197 3.859385 4.186357 3.498166 2.178964 4.733498 5.524368 2.755355 1.093186 4.617896 5.788768 6.610506 3.460174 3.256554 3.207457 3.942850 3.365595 5.363330 3.773571 3.733056 4.317037 2.490225 5.534384 6.128204 6.208251 2.528476 3.754323 3.139725 0.000000 6.166244 5.628852 6.287938 4.345594 5.245173 4.535652 5.322244 5.258585 3.628401 2.810676 2.172568 4.686897 4.611083 2.767518 1.096132 5.041658 6.365988 6.956116 4.638273 4.581167 4.799235 4.950490 5.128634 6.217055 3.246757 2.526995 3.742882 3.064744 4.324213 5.220812 5.406980 3.087134 3.786328 2.594988 1.770612 0.000000 5.343372 5.221137 5.465840 3.936061 4.013205 2.918142 4.049554 4.251847 2.915219 2.814533 2.197815 3.653410 4.160406 3.485833 1.092598 3.684535 5.055374 5.856485 3.147769 3.103817 3.715619 3.386439 4.428470 5.059256 2.203770 3.040299 3.852585 2.526796 4.166500 4.961063 4.688650 3.756504 4.344784 3.804352 1.761554 1.768346 0.000000 3.618797 7.317651 5.686030 5.797614 2.869634 2.811776 6.421625 6.642395 4.780644 5.502620 5.345004 3.372241 5.830040 6.395380 5.982289 2.218511 1.081105 2.162293 3.115915 4.445471 5.563626 5.196815 5.968793 7.651959 4.936459 6.547375 5.590310 4.365076 6.778729 6.099398 5.732716 6.617378 6.300095 7.360984 6.190994 6.998796 5.591605 0.000000 4.354158 5.998620 5.436718 4.748151 3.152202 1.011710 3.895517 4.502088 2.910228 3.784832 3.592333 2.709836 4.117969 5.079960 3.339108 2.080871 3.318471 4.359648 2.034890 2.507798 3.837259 2.626800 4.866824 4.949454 2.214248 4.441665 4.573912 3.180826 4.597739 4.956986 4.130911 5.382743 5.583766 5.709166 3.756356 4.183436 2.460325 3.697374 0.000000 2.462333 9.410644 7.861622 7.563911 4.964220 4.655009 8.761883 8.977794 5.015199 5.686010 6.061349 3.567153 5.555702 6.883203 7.139950 3.368279 2.201578 1.080188 5.287182 6.728845 7.836764 7.488814 8.078726 9.988772 5.647410 6.694687 5.317184 5.270586 6.637218 5.359457 5.455618 7.386611 6.428552 7.741303 7.604481 7.988690 6.922384 2.641142 5.388220 0.000000 6.689464 5.576005 5.318312 5.222548 4.198389 2.958546 2.121755 3.249042 5.180077 5.922208 5.429212 5.103161 6.247621 6.780429 4.607253 4.286021 5.205280 6.429447 3.033725 2.249672 3.270784 1.078553 4.722858 2.809166 4.267590 6.389148 6.824154 5.079386 6.512663 7.199196 6.130955 6.799868 7.475033 7.340654 4.608447 5.321383 3.655349 5.162372 2.403571 7.358310 0.000000 9.764043 5.047013 6.039260 5.878061 6.557942 6.032780 2.092324 2.717360 7.674136 7.906318 7.068559 8.046176 8.722476 8.007513 5.698653 7.422173 8.466323 9.689085 5.616687 4.205550 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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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4215,.542,-.8089;-4.2922,-1.6441,-.7549;-3.2641,-.6373,-2.378;-2.1509,-1.905,-1.0056;-.4125,.3163,-1.8952;.6245,1.3338,-.1335;-3.3412,1.6092,1.3304;-3.8647,.5658,.6615;2.8404,-.0956,1.4748;2.542,-1.6107,1.3521;1.1637,-1.9826,.7786;2.9357,.5565,.1163;4.0988,.1369,2.3253;1.1166,-3.4767,.4361;.0265,-1.6261,1.7461;1.9461,1.1638,-.6195;2.3622,1.6134,-1.9128;3.6719,1.3383,-2.1593;-.4704,.842,-.7779;-1.7452,.9745,-.0486;-2.9089,.1789,-.1775;-2.0798,1.8845,.9451;-3.1517,-.9942,-1.0723;-4.1365,2.3155,2.3299;2.0049,.3751,2.001;2.6353,-2.0566,2.3502;3.328,-2.0603,.734;1.0163,-1.4265,-.1537;3.9451,-.255,3.3338;4.9674,-.3776,1.9016;4.336,1.201,2.4021;.1433,-3.7529,.0182;1.8861,-3.741,-.296;1.2815,-4.0865,1.3319;-.946,-1.8739,1.3127;.1335,-2.1896,2.6802;.0107,-.563,1.9976;1.7052,2.1166,-2.6084;.5241,1.5516,.8494;4.2525,1.5689,-3.0405;-1.5208,2.6981,1.3797;-4.4632,1.6133,3.0964;-5.0034,2.7728,1.8531;-3.5132,3.0864,2.7783; 0.3450957 0.1329463 0.1300724 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= 656 RedAO= T EigKep= 1.02D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.25D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37115848813 -1559.37115848814 -0.000000000018 -1559.37115849 2 1.554252682133e+03 -8.452552728679e+03 2.945518312796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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 4.3845 282.78 0.1851 0.000 94 95 0.69804 -1559.21003050 2 Singlet-A 4.8528 255.49 0.1350 0.000 90 95 0.14206 92 95 0.12814 93 95 0.65318 94 97 0.14133 3 Singlet-A 5.0325 246.37 0.0091 0.000 94 96 0.69774 4 Singlet-A 5.1590 240.33 0.0940 0.000 90 95 -0.30117 91 95 0.10598 92 95 -0.20160 93 97 0.11068 94 97 0.56688 5 Singlet-A 5.2457 236.35 0.0426 0.000 90 95 0.41305 91 95 -0.11882 92 95 0.33224 93 95 -0.25224 94 97 0.34340 6 Singlet-A 5.5747 222.41 0.0114 0.000 93 96 0.10244 93 97 0.14415 94 98 -0.30040 94 99 0.52506 94 100 -0.21892 94 101 0.13296 7 Singlet-A 5.6086 221.06 0.0232 0.000 93 96 -0.17653 94 98 0.50715 94 99 0.20776 94 100 -0.27592 94 102 -0.22810 8 Singlet-A 5.6168 220.74 0.0628 0.000 92 95 0.11648 93 96 0.55659 93 97 0.23323 94 98 0.27053 9 Singlet-A 5.6603 219.04 0.1621 0.000 90 95 -0.16323 91 95 0.18401 92 95 0.33186 93 96 -0.32157 93 97 0.42042 10 Singlet-A 5.7197 216.77 0.0183 0.000 90 95 -0.31848 92 95 0.40499 93 97 -0.39400 PT17637.500S 2022-01-13T01:27:32.000 -88.87686 -24.72435 -24.72177 -24.72059 -19.10883 -14.41890 -14.36155 -14.35702 -10.44490 -10.29960 -10.23567 -10.23024 -10.21781 -10.20970 -10.20605 -10.20274 -10.19834 -10.18470 -10.17829 -10.16301 -10.15791 -10.15599 -10.14687 -10.14510 -7.96303 -5.92588 -5.92219 -5.91905 -1.32858 -1.24124 -1.23809 -1.08456 -1.05858 -0.95122 -0.88153 -0.87751 -0.82260 -0.81742 -0.77646 -0.76418 -0.74413 -0.72039 -0.70507 -0.67483 -0.67400 -0.66404 -0.62339 -0.62253 -0.61477 -0.60818 -0.59480 -0.57964 -0.56218 -0.55083 -0.54819 -0.52989 -0.51005 -0.49750 -0.48963 -0.48582 -0.48508 -0.46876 -0.45965 -0.45393 -0.45055 -0.44737 -0.43628 -0.43391 -0.43263 -0.42575 -0.42082 -0.41899 -0.41454 -0.40796 -0.40360 -0.39993 -0.39445 -0.38655 -0.37559 -0.37121 -0.36084 -0.35386 -0.34993 -0.33657 -0.33079 -0.31758 -0.31401 -0.30995 -0.30414 -0.29178 -0.28716 -0.27503 -0.24908 -0.22847 -0.04489 -0.02479 -0.01885 0.00251 0.01020 0.01460 0.01642 0.01967 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0.42502 0.42847 0.44148 0.44200 0.44756 0.45372 0.45817 0.46308 0.46976 0.47070 0.48123 0.48452 0.48769 0.49340 0.49575 0.50815 0.51234 0.51541 0.51822 0.52661 0.53659 0.54688 0.54984 0.55487 0.55906 0.57398 0.57900 0.58603 0.58865 0.59728 0.60431 0.61199 0.61415 0.61981 0.62119 0.62822 0.63008 0.63881 0.64903 0.65115 0.65707 0.66472 0.66890 0.67632 0.68173 0.68748 0.69132 0.69603 0.69855 0.70069 0.70779 0.70964 0.71568 0.71857 0.72267 0.72931 0.73275 0.73711 0.74451 0.74989 0.75186 0.75340 0.76394 0.76973 0.77241 0.78144 0.78658 0.78965 0.79231 0.79697 0.80612 0.81379 0.81905 0.82282 0.82776 0.83307 0.84164 0.84187 0.85295 0.86084 0.86564 0.88089 0.88357 0.88495 0.89622 0.90511 0.90665 0.92125 0.92626 0.93023 0.95492 0.95795 0.96145 0.96922 0.97863 0.98387 0.98983 0.99507 0.99696 1.01868 1.02306 1.03730 1.05167 1.05260 1.05781 1.07280 1.07959 1.09057 1.09607 1.09911 1.10821 1.12501 1.12856 1.14242 1.14573 1.16444 1.18030 1.18249 1.19369 1.19960 1.22568 1.23307 1.23935 1.26130 1.26923 1.28204 1.28688 1.29316 1.30696 1.31205 1.33453 1.35022 1.35865 1.37102 1.38496 1.39087 1.39782 1.42408 1.42840 1.43024 1.44143 1.44739 1.45214 1.45312 1.46340 1.47829 1.48012 1.48317 1.49079 1.50074 1.50602 1.51678 1.52028 1.52204 1.52785 1.53182 1.54062 1.54802 1.55303 1.55556 1.56006 1.56493 1.57091 1.57977 1.58277 1.58922 1.58979 1.60471 1.61351 1.61863 1.62960 1.63311 1.63959 1.64869 1.65715 1.66209 1.66677 1.67251 1.67595 1.68119 1.69551 1.70356 1.70731 1.72398 1.72901 1.73445 1.74155 1.75911 1.76339 1.76419 1.76679 1.77515 1.77849 1.78903 1.80018 1.80200 1.80943 1.81434 1.82265 1.82878 1.84565 1.85167 1.86168 1.86379 1.87756 1.88544 1.90456 1.90747 1.91181 1.92853 1.94913 1.95705 1.96081 1.96941 1.97974 1.99530 1.99723 2.00959 2.01464 2.02770 2.03750 2.04389 2.05697 2.07029 2.07961 2.08260 2.09292 2.09876 2.10421 2.11477 2.12539 2.13725 2.14337 2.16055 2.16674 2.17913 2.18916 2.19544 2.21209 2.21596 2.22494 2.24024 2.25130 2.26031 2.26988 2.28021 2.30681 2.31568 2.36444 2.37404 2.39381 2.41092 2.42034 2.43257 2.44093 2.44915 2.46809 2.47140 2.48450 2.49167 2.50266 2.50810 2.51783 2.52438 2.52908 2.53942 2.54164 2.55472 2.56210 2.57454 2.57894 2.58554 2.59543 2.60363 2.61995 2.63031 2.63637 2.65274 2.66447 2.67821 2.68626 2.69578 2.71096 2.72334 2.72880 2.73111 2.73817 2.74371 2.75489 2.76257 2.76997 2.77618 2.79001 2.80212 2.81242 2.82130 2.83719 2.85371 2.85473 2.86144 2.88584 2.89461 2.90980 2.92092 2.92843 2.93341 2.94902 2.95945 2.96762 2.97793 2.98974 2.99979 3.01047 3.02302 3.03684 3.04179 3.05821 3.06797 3.08848 3.09370 3.10557 3.12562 3.16973 3.19977 3.20663 3.21435 3.23707 3.26437 3.29693 3.32259 3.33554 3.35080 3.38080 3.41330 3.46101 3.47903 3.51030 3.52954 3.56111 3.59989 3.62832 3.67213 3.70515 3.71463 3.73293 3.73596 3.74121 3.74735 3.76762 3.77597 3.78740 3.78794 3.80688 3.81301 3.82419 3.82819 3.84510 3.85195 3.85691 3.88440 3.88721 3.90844 3.93908 3.96692 3.98589 4.00929 4.01885 4.07764 4.09774 4.10375 4.14546 4.16566 4.16878 4.17197 4.25479 4.25533 4.31133 4.32385 4.37701 4.44286 4.56145 4.74415 4.88275 4.92570 4.93393 4.98265 5.08341 5.15197 5.32102 5.44576 5.82380 6.34145 6.36066 6.37588 6.39028 6.40469 6.45015 6.49654 6.73895 6.75427 8.03289 17.31770 17.50499 17.53627 23.54614 23.61467 23.76184 23.81744 23.85612 23.87779 23.90664 23.93390 23.95201 23.95699 23.98321 23.99692 24.02330 24.10641 24.11992 24.17569 35.51217 35.58051 35.65696 50.04941 66.75093 66.77064 66.82821 189.20993 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 41 42 43 44 S F F F O N N N 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 H H H H H H H H -0.191859 -0.124827 -0.098219 -0.090112 -0.433769 0.066328 0.122626 -0.182688 0.484527 -0.752163 0.459116 0.760871 -0.700287 -0.494460 -0.699802 -0.912582 0.227582 -0.331524 -0.409290 1.029355 -1.168868 -0.211390 0.460771 -0.285018 0.161498 0.155918 0.162462 0.136710 0.159042 0.171724 0.163702 0.146608 0.148816 0.148671 0.154887 0.151235 0.134300 0.169818 0.294750 0.212179 0.201899 0.205269 0.202252 0.193941 -0.00000 1.4982 7.5561 10.1408 12.7348 -154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678 -8.3819 7.4775 0.9044 -19.2030 -16.7384 7.6678 -42.0079 26.4548 18.9934 -61.7657 61.3602 39.9345 -16.7122 31.1211 22.0480 -41.4066 -7965.1285 -2188.1963 -1878.9149 -237.6917 -225.1037 -67.4465 124.8879 -102.7517 54.8912 -1567.2360 -1425.7780 -603.4698 90.8148 -77.7331 -28.0393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum penthiopyrad_2 CONF365 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3711585 RMSD=2.153e-10 PG=C01 [X(C16H20F3N3O1S1)] 0 3.6501065022 0.0589984317 3.0668736027 0 -2.292328468 1.4800705745 -3.5193940863 0 -2.1696649175 2.618052961 -1.6767512223 0 -0.4089107686 1.5983986991 -2.4447195368 0 -0.308898047 1.6061054802 0.5111919315 0 0.1490480485 -0.4696890533 1.3453715582 0 -3.1240638689 -1.5735294166 -1.1068021752 0 -3.0371347962 -0.5738531507 -2.0030275995 0 2.9310637471 -1.7660979566 0.9996349197 0 3.5211040701 -1.1619429945 -0.2990401724 0 2.5382952005 -0.3773587131 -1.1852952085 0 2.5105671201 -0.684890821 1.9659899582 0 3.9205004144 -2.7599401244 1.6275348529 0 3.301709968 0.4055808136 -2.2604972467 0 1.4984831996 -1.2975240717 -1.839767915 0 1.2838417724 -0.0798010176 2.1016962086 0 1.2471066483 0.9713927129 3.0721057292 0 2.4544964385 1.1671763181 3.6684505717 0 -0.5404267396 0.3923077264 0.5469155937 0 -1.591620986 -0.2212467494 -0.2855060894 0 -2.1169264076 0.2506224962 -1.5124059493 0 -2.2780275484 -1.4087902152 -0.0711914916 0 -1.7486942285 1.4779258757 -2.2831111479 0 -4.0751157109 -2.6620697233 -1.3096253184 0 2.032081754 -2.3305146381 0.7355325003 0 3.9458282306 -1.9816262257 -0.8918322802 0 4.3584397251 -0.5122487124 -0.018613135 0 2.0138596432 0.351490398 -0.5576097845 0 4.1128376955 -3.5830011609 0.9348212774 0 4.8813728734 -2.2825103472 1.8455751675 0 3.5279846529 -3.1779437165 2.5580082634 0 2.614032389 0.9760628699 -2.8928689396 0 4.0105441736 1.1086803542 -1.8120002879 0 3.8669751507 -0.2739685297 -2.9087070027 0 0.7940148214 -0.7210744092 -2.4451486721 0 1.9939798225 -2.0220488975 -2.4963133813 0 0.9155283285 -1.8573943172 -1.1045948126 0 0.3562097296 1.5391030389 3.3018798311 0 0.0416049997 -1.4585327804 1.1604361383 0 2.7163353031 1.8789297785 4.4376414201 0 -2.230307071 -2.1198928062 0.7383344298 0 -3.875438419 -3.1453026608 -2.2655889622 0 -5.0914225743 -2.2684175581 -1.2989671115 0 -3.9492042974 -3.3791439581 -0.5010786897 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6501,.059,3.0669;-2.2923,1.4801,-3.5194;-2.1697,2.6181,-1.6768;-.4089,1.5984,-2.4447;-.3089,1.6061,.5112;.149,-.4697,1.3454;-3.1241,-1.5735,-1.1068;-3.0371,-.5739,-2.003;2.9311,-1.7661,.9996;3.5211,-1.1619,-.299;2.5383,-.3774,-1.1853;2.5106,-.6849,1.966;3.9205,-2.7599,1.6275;3.3017,.4056,-2.2605;1.4985,-1.2975,-1.8398;1.2838,-.0798,2.1017;1.2471,.9714,3.0721;2.4545,1.1672,3.6685;-.5404,.3923,.5469;-1.5916,-.2212,-.2855;-2.1169,.2506,-1.5124;-2.278,-1.4088,-.0712;-1.7487,1.4779,-2.2831;-4.0751,-2.6621,-1.3096;2.0321,-2.3305,.7355;3.9458,-1.9816,-.8918;4.3584,-.5122,-.0186;2.0139,.3515,-.5576;4.1128,-3.583,.9348;4.8814,-2.2825,1.8456;3.528,-3.1779,2.558;2.614,.9761,-2.8929;4.0105,1.1087,-1.812;3.867,-.274,-2.9087;.794,-.7211,-2.4451;1.994,-2.022,-2.4963;.9155,-1.8574,-1.1046;.3562,1.5391,3.3019;.0416,-1.4585,1.1604;2.7163,1.8789,4.4376;-2.2303,-2.1199,.7383;-3.8754,-3.1453,-2.2656;-5.0914,-2.2684,-1.299;-3.9492,-3.3791,-.5011; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/wate #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 penthiopyrad_2 CONF365 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 41 42 43 44 32 19 19 19 16 14 14 14 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 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 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 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1268 A 1124 A 1124 1626 1268 94 94 2393.4498254027 44 44 44 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 -0.0527051240 PCM SMD-Coulomb. 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0.3450957 0.1329463 0.1300724 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= 1124 RedAO= T EigKep= 1.39D-06 NBF= 1124 NBsUse= 1121 1.00D-06 EigRej= 8.21D-07 NBFU= 1121 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= 1246 1246 1246 1246 1246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37670326127 -1559.41593465596 -0.039231394691 -1559.45537178081 -0.039437124845 -1559.45594866904 -0.000576888233 -1559.45598818937 -0.000039520328 -1559.45599076352 -0.000002574154 -1559.45599136880 -0.000000605280 -1559.45599141483 -0.000000046032 -1559.45599141857 -0.000000003738 -1559.45599141873 -0.000000000153 -1559.45599141907 -0.000000000344 -1559.45599142 11 1.553859930205e+03 -8.452719703511e+03 2.945993206627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321383411 LenY= 11319774319 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. PT14457.200S 2022-01-13T01:57:42.000 -88.87481 -24.72193 -24.71950 -24.71839 -19.10711 -14.41695 -14.35936 -14.35499 -10.43946 -10.29597 -10.23234 -10.22755 -10.21586 -10.20773 -10.20381 -10.20004 -10.19603 -10.18322 -10.17664 -10.16220 -10.15682 -10.15466 -10.14583 -10.14401 -7.95944 -5.92207 -5.91865 -5.91619 -1.32235 -1.23639 -1.23341 -1.08002 -1.05445 -0.94835 -0.87741 -0.87397 -0.81918 -0.81613 -0.77536 -0.76093 -0.74072 -0.71809 -0.70217 -0.67441 -0.67331 -0.66067 -0.62011 -0.61941 -0.61299 -0.60443 -0.59154 -0.57731 -0.56097 -0.54901 -0.54587 -0.52725 -0.50835 -0.49617 -0.48724 -0.48358 -0.48289 -0.46790 -0.45757 -0.45238 -0.44882 -0.44590 -0.43559 -0.43198 -0.43074 -0.42433 -0.41957 -0.41726 -0.41334 -0.40673 -0.40207 -0.39821 -0.39392 -0.38544 -0.37544 -0.37048 -0.35957 -0.35293 -0.34922 -0.33532 -0.32912 -0.31732 -0.31355 -0.30956 -0.30312 -0.29036 -0.28566 -0.27377 -0.24795 -0.22789 -0.04386 -0.02357 -0.01910 0.00151 0.00777 0.01298 0.01537 0.01807 0.02628 0.03038 0.03386 0.03738 0.04040 0.04299 0.04558 0.04837 0.05053 0.05492 0.05681 0.05842 0.06443 0.07042 0.07066 0.07368 0.07578 0.07889 0.08428 0.08694 0.08865 0.09164 0.09369 0.09988 0.10433 0.10726 0.11114 0.11311 0.11484 0.11855 0.12231 0.12725 0.12969 0.13185 0.13347 0.13477 0.13865 0.14241 0.14497 0.14781 0.15206 0.15453 0.15666 0.16167 0.16539 0.16898 0.17291 0.17408 0.17685 0.17789 0.18052 0.18253 0.18549 0.18664 0.19157 0.19233 0.19459 0.19956 0.20078 0.20386 0.20599 0.20923 0.21150 0.21264 0.21444 0.21541 0.21747 0.22001 0.22507 0.22641 0.22817 0.22936 0.23215 0.23564 0.23930 0.24181 0.24251 0.24505 0.24739 0.24940 0.25296 0.25715 0.25875 0.26295 0.26412 0.26461 0.27110 0.27225 0.27378 0.27590 0.27914 0.28174 0.28504 0.28808 0.29021 0.29339 0.29876 0.30289 0.30887 0.31123 0.31440 0.31508 0.31878 0.32118 0.32551 0.32608 0.32891 0.33285 0.33667 0.33969 0.34534 0.34871 0.35336 0.35392 0.35498 0.35828 0.36263 0.36594 0.36904 0.37256 0.37453 0.37589 0.38078 0.38211 0.38548 0.38823 0.38922 0.39514 0.39742 0.39996 0.40476 0.40963 0.41223 0.41677 0.42289 0.42574 0.42795 0.43472 0.43854 0.44010 0.44201 0.44864 0.45423 0.45548 0.46050 0.46379 0.46802 0.47060 0.47565 0.48023 0.48207 0.48559 0.48699 0.49529 0.49658 0.50106 0.50181 0.50874 0.51156 0.51575 0.51741 0.51971 0.52548 0.53032 0.53438 0.53548 0.54001 0.54874 0.55643 0.55871 0.55946 0.56237 0.57034 0.57194 0.57641 0.57825 0.58287 0.58480 0.58718 0.59357 0.59731 0.59832 0.60118 0.60569 0.61288 0.61694 0.62034 0.62186 0.62435 0.62826 0.63037 0.63805 0.64341 0.64583 0.64871 0.65440 0.65760 0.65972 0.66737 0.67077 0.67398 0.67806 0.68184 0.68431 0.68957 0.69160 0.69468 0.69621 0.70099 0.70586 0.70899 0.71010 0.71418 0.71926 0.72136 0.72442 0.72862 0.73162 0.73997 0.74147 0.74576 0.75165 0.75385 0.75584 0.76298 0.76612 0.77049 0.77728 0.77756 0.78552 0.78934 0.79171 0.79545 0.80144 0.80766 0.80891 0.81361 0.81626 0.82527 0.82973 0.83025 0.83763 0.84392 0.85046 0.85395 0.86255 0.86834 0.87076 0.87257 0.87698 0.88224 0.88671 0.89523 0.90292 0.90531 0.91086 0.91642 0.92310 0.93007 0.93104 0.93844 0.94583 0.94886 0.95333 0.96485 0.96744 0.97249 0.97462 0.98380 0.98684 0.99184 0.99525 1.00061 1.00790 1.00896 1.01512 1.02406 1.02674 1.03149 1.04004 1.04673 1.04985 1.05054 1.06272 1.06319 1.06824 1.07125 1.07503 1.08154 1.08831 1.09098 1.09893 1.10448 1.10706 1.11090 1.11553 1.12186 1.12414 1.13138 1.13257 1.13676 1.14495 1.14942 1.15340 1.16046 1.16368 1.16855 1.17305 1.18296 1.18742 1.19068 1.19648 1.20013 1.20280 1.20724 1.20931 1.21156 1.21606 1.22088 1.22639 1.23167 1.23533 1.24073 1.24415 1.24632 1.25186 1.25533 1.26443 1.26509 1.26967 1.27758 1.27891 1.28352 1.28579 1.29305 1.29639 1.29933 1.30423 1.30802 1.31426 1.31824 1.32239 1.32837 1.33253 1.33882 1.34258 1.35012 1.35144 1.35775 1.36123 1.36585 1.37263 1.37816 1.38053 1.38825 1.39169 1.39247 1.39678 1.40610 1.41135 1.41535 1.41884 1.42127 1.42652 1.43094 1.43716 1.43936 1.44581 1.45247 1.46188 1.46221 1.46898 1.47072 1.47319 1.47691 1.47852 1.48886 1.49137 1.49863 1.50362 1.50762 1.51479 1.51591 1.52316 1.52805 1.52963 1.53360 1.53910 1.54548 1.54677 1.55659 1.56204 1.56326 1.56938 1.57354 1.57772 1.58256 1.59147 1.59447 1.59719 1.60217 1.61067 1.61387 1.62533 1.62889 1.63247 1.64490 1.65032 1.65088 1.65317 1.66866 1.67415 1.68496 1.68895 1.69396 1.70006 1.71142 1.71855 1.72125 1.72621 1.73745 1.74457 1.75038 1.75694 1.76091 1.77290 1.77875 1.78321 1.79761 1.80649 1.81128 1.82199 1.82410 1.83007 1.83944 1.84875 1.85581 1.87078 1.87593 1.87923 1.88170 1.89523 1.90087 1.90705 1.91090 1.91643 1.92988 1.93599 1.94656 1.94899 1.95524 1.96326 1.96687 1.97384 1.98529 1.99301 1.99698 2.00807 2.01678 2.02035 2.02784 2.03767 2.04341 2.04767 2.05343 2.06024 2.07520 2.07975 2.08412 2.09708 2.10392 2.10727 2.11337 2.12612 2.12838 2.13385 2.14314 2.15887 2.16312 2.16793 2.17010 2.18806 2.19170 2.19502 2.20102 2.20960 2.22920 2.23542 2.24287 2.25429 2.26193 2.26901 2.27659 2.28237 2.29247 2.30844 2.31537 2.31847 2.32414 2.33202 2.34913 2.35644 2.36181 2.37704 2.39186 2.40065 2.41377 2.41906 2.42070 2.43716 2.45554 2.46512 2.47044 2.48642 2.49708 2.50473 2.52204 2.52594 2.54052 2.54806 2.55523 2.56275 2.57415 2.60118 2.60275 2.62998 2.63744 2.66670 2.68929 2.70026 2.71214 2.72357 2.73633 2.74394 2.75153 2.76907 2.78124 2.78728 2.79628 2.80254 2.80701 2.81930 2.82260 2.82732 2.84177 2.84843 2.86396 2.86796 2.87373 2.87883 2.89364 2.89841 2.91243 2.91515 2.92023 2.92246 2.93978 2.94413 2.94977 2.95378 2.96583 2.96982 2.97924 2.98497 2.99060 2.99716 3.00261 3.00858 3.01342 3.02538 3.02876 3.03488 3.05241 3.05821 3.07800 3.08407 3.09805 3.10176 3.10794 3.12836 3.13137 3.13855 3.13931 3.15134 3.15708 3.16471 3.17378 3.18160 3.18809 3.19194 3.20039 3.20466 3.20941 3.21803 3.21989 3.22279 3.22996 3.23446 3.23851 3.24485 3.25080 3.26383 3.26579 3.26994 3.27707 3.27999 3.29027 3.29700 3.30419 3.31307 3.31653 3.32299 3.33202 3.34125 3.35187 3.35405 3.36086 3.37401 3.37866 3.39033 3.39581 3.40906 3.41452 3.42502 3.42853 3.43748 3.44417 3.45900 3.46022 3.46523 3.47636 3.48797 3.49072 3.50291 3.51097 3.51897 3.52780 3.53969 3.54337 3.56121 3.56537 3.57564 3.58039 3.59782 3.60366 3.61494 3.61755 3.62676 3.62990 3.63470 3.64723 3.65804 3.66986 3.67577 3.68357 3.69230 3.70485 3.72109 3.72749 3.74506 3.74826 3.75280 3.76617 3.77721 3.78409 3.80301 3.80487 3.82262 3.83571 3.84363 3.85242 3.86524 3.87736 3.88407 3.90389 3.91046 3.92979 3.93736 3.95504 3.96946 3.97297 3.97927 3.98811 3.99841 4.00796 4.01131 4.02986 4.03292 4.03956 4.06086 4.06235 4.07414 4.08698 4.10072 4.11278 4.12966 4.14704 4.16170 4.16292 4.18815 4.20024 4.21704 4.23276 4.23399 4.25180 4.25573 4.26220 4.27129 4.28037 4.29540 4.30485 4.31978 4.32339 4.33408 4.33976 4.34575 4.34820 4.36734 4.36948 4.37785 4.38269 4.38405 4.39332 4.39938 4.40780 4.42397 4.42969 4.43330 4.44557 4.45214 4.45377 4.45798 4.47360 4.48845 4.49654 4.50476 4.51461 4.51858 4.52903 4.53853 4.54891 4.55039 4.56930 4.58674 4.59154 4.60448 4.61950 4.62754 4.63643 4.64428 4.64813 4.65212 4.65985 4.66619 4.68097 4.68497 4.69916 4.70787 4.71329 4.72255 4.72332 4.72879 4.74288 4.75351 4.76125 4.76428 4.77493 4.78026 4.78732 4.80156 4.80407 4.81287 4.82369 4.83279 4.83962 4.84775 4.85707 4.86020 4.86507 4.88030 4.88495 4.90877 4.92591 4.93401 4.93786 4.94482 4.96597 4.97643 4.98627 5.01791 5.02392 5.04672 5.05492 5.07814 5.09213 5.13347 5.14809 5.15055 5.16940 5.18791 5.18849 5.20450 5.21723 5.23144 5.25011 5.32406 5.41076 5.44345 5.46790 5.48605 5.49155 5.51290 5.52002 5.54348 5.58791 5.61372 5.63022 5.65230 5.67207 5.70496 5.74271 5.75058 5.77236 5.77749 5.80696 5.82118 5.83081 5.83370 5.83994 5.86727 5.88241 5.89923 5.91502 5.92024 5.99704 6.02902 6.03531 6.14032 6.18793 6.28860 6.30627 6.39519 6.41074 6.46435 6.49983 6.53150 6.53484 6.55653 6.56428 6.59394 6.59916 6.60261 6.61384 6.62575 6.63609 6.65254 6.69078 6.71609 6.72209 6.74990 6.75555 6.81328 6.83522 6.84768 6.87136 6.88900 6.92696 6.97964 6.98938 7.07324 7.12371 7.19334 7.20192 7.21225 7.21662 7.22753 7.23985 7.26426 7.26924 7.27356 7.28618 7.29661 7.30930 7.31709 7.32271 7.33078 7.34554 7.35056 7.35342 7.35759 7.36996 7.38342 7.38698 7.41508 7.43127 7.45770 7.46394 7.47575 7.49516 7.50581 7.50895 7.54078 7.55702 7.58157 7.58460 7.60781 7.63471 7.66091 7.68267 7.69190 7.70318 7.70527 7.72344 7.72951 7.74356 7.74757 7.75701 7.79796 7.84846 7.87929 7.88681 7.90671 7.91816 7.92953 7.95054 7.97815 8.00690 8.01770 8.02296 8.03390 8.06886 8.07493 8.10551 8.11386 8.15078 8.16162 8.17297 8.19230 8.22559 8.24901 8.29456 8.34625 8.36595 8.38216 8.41794 8.47482 8.50223 8.56756 8.63211 8.66152 8.70852 8.72353 8.75129 8.87174 8.96793 9.10370 9.17576 10.16565 10.45454 10.48453 10.51257 10.57910 10.70447 10.77408 10.80185 10.85612 10.96763 11.02979 11.24005 11.37187 11.46406 12.20004 14.45889 14.51333 14.68091 14.85533 15.12552 17.49745 17.98231 18.00351 19.28577 19.30259 19.31751 19.35352 19.35920 19.36148 19.37240 19.40634 19.41087 19.44921 19.46163 19.46324 19.63112 19.84979 19.87181 24.07526 24.29912 24.37459 24.38063 24.41102 24.43297 24.47302 24.53642 24.55943 24.68037 24.76145 25.15826 25.24816 25.46440 25.49178 25.59363 36.13862 36.18175 36.24328 50.46252 66.98577 67.03503 67.06263 189.67365 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 41 42 43 44 S F F F O N N N 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 H H H H H H H H -0.437579 -0.497463 -0.466378 -0.490260 -0.865619 -0.613115 -0.468371 -0.761820 -0.105148 -0.261929 -0.238155 0.566793 -0.600726 -0.254683 -0.592986 0.330399 0.132604 -0.491420 0.753080 0.127047 -0.024011 -0.063005 2.008906 -0.062791 0.161835 0.149186 0.156175 0.171300 0.155862 0.171123 0.154347 0.154504 0.157921 0.154084 0.174260 0.151853 0.134164 0.170983 0.256602 0.183263 0.221349 0.164659 0.161284 0.171874 -0.00000 1.4023 7.4501 10.0169 12.5622 -154.0357 -138.0169 -144.6182 -18.9094 -16.2817 7.6141 -8.4788 7.5400 0.9387 -18.9094 -16.2817 7.6141 -46.0932 26.5342 17.3600 -61.5747 59.8175 39.4130 -17.8009 30.6026 21.4815 -40.5421 -7943.4656 -2184.2948 -1875.0737 -230.9627 -215.5296 -63.2245 123.5788 -98.2607 55.8623 -1562.8032 -1425.6696 -603.8648 89.8311 -76.1607 -27.3784 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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) GINC-GARGANTILLA APULGAR 2022-01-13T00:00:00.000 0 Single Point penthiopyrad_2CONF365 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.4559914 RMSD=5.709e-09 Dipole=-0.7969612,-4.6783431,1.3801303 Quadrupole=7.8470829,1.4290918,-9.2761747,16.5430528,-6.1366681,5.0875741 PG=C01 [X(C16H20F3N3O1S1)] 0 3.6501065022 0.0589984317 3.0668736027 0 -2.292328468 1.4800705745 -3.5193940863 0 -2.1696649175 2.618052961 -1.6767512223 0 -0.4089107686 1.5983986991 -2.4447195368 0 -0.308898047 1.6061054802 0.5111919315 0 0.1490480485 -0.4696890533 1.3453715582 0 -3.1240638689 -1.5735294166 -1.1068021752 0 -3.0371347962 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