Gaussian 16 GINC-GANDULLAS APULGAR Optimization pyridate CONF419 water EM64L-G16RevC.01 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 100 100 704 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H23ClN2O2S)] C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 355.7334999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.813,1.1588,2.3558;1.1708,-3.5718,-.1346;.0065,-1.272,.064;-1.3563,-3.0597,.1634;-2.0399,1.4637,-1.0118;-2.8466,1.6324,.0104;2.9902,.7002,.6368;2.04,1.1593,1.7373;3.7954,-.5477,.9991;1.223,2.387,1.3599;2.9607,-1.8216,1.1339;.2431,2.8107,2.4464;2.5359,-2.3689,-.2233;-.5884,4.0232,2.0587;-.2577,-2.5928,.0646;-1.0112,-.3677,.0751;-1.1339,.5012,-1.0184;-.214,.4488,-2.1701;-.001,-.728,-2.8855;.4684,1.6075,-2.536;-1.8375,-.2072,1.1525;.8984,-.7466,-3.9408;1.3705,1.5832,-3.5885;1.5915,.4054,-4.289;-2.7464,.8393,1.0475;3.6883,1.5122,.4122;2.428,.5335,-.2887;2.6182,1.3726,2.6432;1.3523,.3516,2.0056;4.3174,-.3695,1.9435;4.5776,-.7086,.2509;.671,2.1852,.4354;1.8958,3.2208,1.1307;3.5375,-2.5898,1.6524;2.0892,-1.6282,1.7614;-.4218,1.9729,2.6809;.7937,3.025,3.3675;2.2639,-1.5927,-.9374;3.3495,-2.9352,-.6801;-1.1732,3.8325,1.157;.0435,4.891,1.8599;-1.2869,4.3011,2.8491;-.5568,-1.6258,-2.6455;.3085,2.5242,-1.983;-1.7625,-.8185,2.041;1.0565,-1.6634,-4.493;1.9036,2.4852,-3.8584;2.2989,.3858,-5.1075; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5075271/Gau-20399.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5075271/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CONF4 #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 pyridate CONF419 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 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.718 1.8217 1.7432 1.347 1.3615 1.1977 1.3131 1.3219 1.3094 1.5247 1.5287 1.0941 1.0957 1.5222 1.0957 1.0941 1.529 1.0937 1.0943 1.5233 1.0955 1.0956 1.5238 1.0916 1.0912 1.5204 1.0949 1.0943 1.0892 1.0914 1.0916 1.0918 1.0908 1.4021 1.3672 1.4749 1.3937 1.3936 1.3867 1.0829 1.3864 1.0825 1.3901 1.0811 1.3888 1.0818 1.388 1.0819 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 104.4066 120.3116 121.2352 119.4532 113.7684 108.8042 109.6156 108.5712 110.2576 105.4752 113.4755 109.0536 110.266 109.3418 108.5949 105.8238 114.4242 108.8426 109.5432 108.6744 109.1504 105.8532 113.1234 109.3334 109.6405 109.2071 109.4274 105.8498 111.8931 109.8618 109.8161 108.516 110.6849 105.8825 113.061 109.3046 109.3354 109.4354 109.4864 105.972 113.7454 108.386 103.6729 113.426 110.5654 106.3522 111.3674 111.3338 111.6307 107.3652 107.458 107.4617 112.9483 122.8273 124.2082 118.077 122.4225 119.274 120.4834 117.2112 122.1701 121.7479 118.747 119.5006 120.0752 120.5221 119.3734 120.227 119.8463 119.9145 115.0875 122.6395 122.2173 120.2201 119.6399 120.14 120.1016 119.695 120.203 119.8632 120.0526 120.0837 116.2937 119.237 124.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 78.602 -48.549 -161.2672 1.6107 -179.798 173.4196 -5.149 -117.6325 67.88 0.502 -0.0804 -175.9426 178.4215 -0.7073 -178.9364 58.9218 -56.8666 59.8936 -62.2483 -178.0366 -54.978 -177.1199 67.0918 67.4401 -54.3325 -169.6365 -171.2599 66.9675 -48.3365 -56.1703 -177.9428 66.7531 178.0609 56.1283 -59.4999 -59.9575 178.11 62.4818 55.0668 -66.8657 177.5061 74.9841 -164.4143 -48.345 -163.1513 -42.5497 73.5196 -48.1515 72.4502 -171.4806 -179.046 -56.884 58.7041 -57.0428 65.1192 -179.2926 58.396 -179.442 -63.8538 -163.2853 -38.8032 80.5555 75.3333 -160.1846 -40.8259 -40.4482 84.0339 -156.6074 59.4236 -60.3697 179.5361 -62.6652 177.5415 57.4473 -178.4111 61.7956 -58.2986 -174.8307 0.8216 -0.1647 175.4876 174.4177 -2.92 -0.0062 -177.3439 -129.5587 51.2223 54.6541 -124.565 -178.2992 3.6833 0.9142 -177.1033 178.0755 -0.6534 -1.1616 -179.8905 0.0619 -179.8446 178.1021 -1.8043 0.4316 -179.3463 179.1596 -0.6183 -178.6573 0.4476 -1.3072 177.7977 -0.7982 179.4775 179.1078 -0.6165 0.5511 -179.7247 -179.6721 0.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 704 A 1115 729 2644.2155864686 48 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= 704 RedAO= T EigKep= 1.29D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.47D-07 NBFU= 702 Berny optimization. local minimum Step number 82 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00323 0.00394 0.00468 0.00540 0.00627 0.00729 0.00790 0.01327 0.01465 0.01917 0.02021 0.02165 0.02172 0.02235 0.02246 0.02247 0.02259 0.02264 0.02282 0.02329 0.02436 0.02530 0.02797 0.03226 0.03410 0.03473 0.03558 0.03615 0.03783 0.03903 0.04256 0.04699 0.04796 0.04832 0.04859 0.04898 0.04946 0.05130 0.05305 0.05572 0.05594 0.08221 0.08350 0.08456 0.08584 0.08626 0.08666 0.09021 0.10169 0.11506 0.11938 0.12148 0.12318 0.12422 0.12631 0.13408 0.13746 0.15757 0.15864 0.15942 0.15992 0.15999 0.16006 0.16029 0.16111 0.16841 0.17856 0.18749 0.20881 0.21563 0.21860 0.21978 0.22044 0.22289 0.23096 0.23504 0.23776 0.24095 0.24273 0.24793 0.25137 0.26106 0.26985 0.28416 0.28634 0.29107 0.29559 0.30052 0.30264 0.30653 0.31067 0.31767 0.32467 0.33546 0.33838 0.34115 0.34175 0.34285 0.34313 0.34318 0.34351 0.34435 0.34535 0.34618 0.34651 0.34693 0.34745 0.34977 0.34993 0.35291 0.35332 0.35748 0.35764 0.35779 0.35801 0.35931 0.36624 0.37550 0.39886 0.42845 0.43169 0.43666 0.45819 0.46546 0.47304 0.47547 0.48745 0.48822 0.52782 0.55364 0.58582 0.59907 0.62882 0.65150 1.00445 1.06311 2.80073 -2.80605839e-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 R46 R47 R48 R49 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 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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3.12117 -0.01069 3.13196 3.13223 -0.00830 0.00498 -3.13768 3.13782 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000520 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.886063e-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 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7502 1.8467 1.7633 1.3648 1.379 1.2077 1.3353 1.3353 1.3179 1.5333 1.5383 1.0965 1.0958 1.5305 1.0981 1.0951 1.5384 1.096 1.0965 1.5317 1.0956 1.0978 1.5309 1.0936 1.0918 1.5294 1.0964 1.097 1.0885 1.0921 1.094 1.0953 1.0943 1.4103 1.3715 1.4803 1.4004 1.4004 1.3922 1.0832 1.3927 1.0831 1.3959 1.0803 1.3957 1.0838 1.3953 1.0839 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 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117.2875 122.3768 121.3527 119.1179 119.5181 120.1395 120.0729 119.7802 120.1757 119.547 120.2605 115.0892 122.1812 122.7025 120.1611 119.6319 120.2069 120.1145 119.7095 120.1742 119.8874 120.0413 120.0712 116.0488 119.1272 124.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 78.1225 -47.1005 -160.8017 2.3296 -179.6286 172.273 -5.7437 -122.3362 63.8075 0.4093 0.8361 -176.2265 178.0555 -1.2203 177.3176 55.0296 -61.0934 56.1935 -66.0944 177.7826 -59.1672 178.5449 62.4219 66.0461 -55.2993 -171.1567 -172.6744 65.9802 -49.8772 -56.9625 -178.3079 65.8346 177.7823 55.9957 -59.9542 -60.0164 178.197 62.2471 55.4054 -66.3812 177.6688 75.6959 -163.2398 -46.3789 -162.8427 -41.7784 75.0825 -47.3862 73.6781 -169.461 -176.8602 -54.8471 60.7059 -55.039 66.9741 -177.4729 60.7248 -177.2621 -61.7091 -160.9085 -39.012 82.4412 77.1978 -160.9057 -39.4525 -39.0823 82.8142 -155.7326 59.6527 -60.0868 179.7074 -62.12 178.1405 57.9347 -178.1745 62.086 -58.1198 -175.3492 1.5597 -1.3417 175.5673 174.334 -3.8207 0.5895 -177.5652 -132.4643 48.7651 50.5396 -128.231 -178.5701 2.4252 0.1957 -178.809 178.2715 -0.2414 -0.5221 -179.0349 0.3709 -179.7047 179.3785 -0.6971 0.2824 -179.2187 178.7846 -0.7166 -178.5679 0.6873 -0.4239 178.8313 -0.6126 179.4484 179.4634 -0.4756 0.2857 -179.7753 179.7845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0630619551 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.813,1.1588,2.3558;1.1708,-3.5718,-.1346;.0065,-1.272,.064;-1.3563,-3.0597,.1634;-2.0399,1.4637,-1.0118;-2.8466,1.6324,.0104;2.9902,.7002,.6368;2.04,1.1593,1.7373;3.7954,-.5477,.9991;1.223,2.387,1.3599;2.9607,-1.8216,1.1339;.2431,2.8107,2.4464;2.5359,-2.3689,-.2233;-.5884,4.0232,2.0587;-.2577,-2.5928,.0646;-1.0112,-.3677,.0751;-1.1339,.5012,-1.0184;-.214,.4488,-2.1701;-.001,-.728,-2.8855;.4684,1.6075,-2.536;-1.8374,-.2072,1.1525;.8984,-.7466,-3.9408;1.3705,1.5832,-3.5885;1.5915,.4054,-4.289;-2.7464,.8393,1.0475;3.6883,1.5122,.4122;2.428,.5335,-.2887;2.6182,1.3726,2.6432;1.3523,.3516,2.0056;4.3174,-.3695,1.9435;4.5776,-.7086,.2509;.671,2.1852,.4354;1.8958,3.2208,1.1307;3.5375,-2.5898,1.6524;2.0892,-1.6282,1.7614;-.4218,1.9729,2.6809;.7937,3.025,3.3675;2.2639,-1.5927,-.9374;3.3495,-2.9352,-.6801;-1.1732,3.8325,1.157;.0435,4.891,1.8599;-1.2869,4.3011,2.8491;-.5568,-1.6258,-2.6455;.3085,2.5242,-1.983;-1.7625,-.8185,2.041;1.0565,-1.6634,-4.493;1.9035,2.4852,-3.8584;2.2989,.3858,-5.1075; 0.000000 7.308842 0.000000 5.074446 2.585367 0.000000 5.351467 2.595581 2.250096 0.000000 3.818053 6.036137 3.581825 4.723352 0.000000 2.580521 6.576084 4.071726 4.925544 1.313058 0.000000 7.032032 4.707000 3.622227 5.766578 5.348226 5.943910 0.000000 5.885582 5.161687 3.584172 5.640195 4.929088 5.204284 1.524734 0.000000 7.914638 4.161649 3.969260 5.792123 6.491601 7.060243 1.528674 2.557438 0.000000 5.278474 6.143640 4.067925 6.144239 4.138160 4.353430 2.547782 1.522236 3.919201 0.000000 7.500625 2.806460 3.189696 4.594694 6.356405 6.849641 2.570509 3.177675 1.528976 4.558870 0.000000 4.380489 6.946845 4.732898 6.498590 4.357245 4.107094 3.908410 2.541420 5.098327 1.523279 5.528690 0.000000 7.707491 1.821677 2.771925 3.971883 6.020699 6.710935 3.219581 4.066717 2.529313 5.181611 1.523847 6.262003 0.000000 4.323316 8.098719 5.689624 7.372194 4.252745 3.874343 5.086294 3.900433 6.421343 2.539007 6.900203 1.520439 7.471775 0.000000 5.653710 1.743203 1.346978 1.197732 4.559655 4.955616 4.660560 4.706995 4.635071 5.354391 3.478014 5.926358 2.817343 6.917892 0.000000 3.921947 3.882244 1.361516 2.715540 2.365082 2.715372 4.179394 3.795266 4.897940 3.772361 4.360175 4.159074 4.083627 4.836593 2.349310 0.000000 4.358384 4.762615 2.369929 3.758513 1.321865 2.295982 4.448405 4.254522 5.428553 3.842934 5.176310 4.385780 4.726233 4.708592 3.393188 1.402100 0.000000 5.825826 4.714529 2.828616 4.365761 2.388611 3.617440 4.267240 4.566512 5.206963 4.275799 5.113739 5.205693 4.392218 5.549659 3.774576 2.518551 1.474851 0.000000 6.750051 4.126495 2.999275 4.070573 3.531557 4.696367 4.836771 5.394273 5.434652 5.406056 5.111113 6.404034 4.026847 6.882189 3.499516 3.148955 2.506100 1.393658 0.000000 6.516241 5.751966 3.906995 5.691996 2.938636 4.180199 4.153230 4.575101 5.311330 4.044111 5.606965 5.130558 5.043228 5.297511 4.993266 3.592801 2.468646 1.393575 2.407718 0.000000 2.686399 4.693286 2.391411 3.057277 2.741709 2.388904 4.939199 4.152535 5.645244 4.017388 5.062517 3.887168 5.068737 4.503004 3.061110 1.367154 2.389489 3.755687 4.466474 4.713231 0.000000 8.091722 4.748029 4.136464 5.222935 4.700930 5.941176 5.236806 6.097302 5.730184 6.166268 5.582279 7.340360 4.374132 7.807442 4.559475 4.463000 3.771983 2.408790 1.386718 2.774931 5.806716 0.000000 7.898349 6.208375 4.832555 6.562708 4.276085 5.544259 4.610468 5.384419 5.609505 5.015400 6.035104 6.260821 5.319909 6.456137 5.782356 4.785466 3.748095 2.410310 2.777975 1.386435 5.997782 2.403152 0.000000 8.598210 5.766697 4.926907 6.365569 5.004698 6.299756 5.129020 6.089781 5.807679 5.997661 6.020145 7.277962 5.011810 7.624491 5.600257 5.139758 4.258332 2.784158 2.406340 2.403982 6.460828 1.388811 1.388025 0.000000 1.718009 6.016606 3.606005 4.232780 2.264836 1.309404 5.752983 4.846395 6.687419 4.271934 6.297536 3.844501 6.309519 3.977005 4.351893 2.326587 2.642401 4.113118 5.045994 4.875033 1.390077 6.378310 6.244549 6.890777 0.000000 7.757040 5.699510 4.629109 6.812637 5.902726 6.548290 1.094114 2.144146 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0.2283556 0.1527575 0.1447535 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= 723 721 723 723 723 MxSgAt= 48 MxSgA2= 48. 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= 704 RedAO= T EigKep= 1.25D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.44D-07 NBFU= 702 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= 723 721 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 2.52766373e+00 -2.31316221e-01 2.31510987e+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 45 46 47 48 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009692748 0.002870854 0.011841281 0.002747364 -0.011101504 -0.002128560 0.012793649 0.004419293 0.000058698 -0.018723240 -0.008095370 0.001383861 0.001393705 0.008138318 -0.014246538 -0.012511459 0.010240341 0.004062890 0.000283569 0.001352462 -0.003217067 -0.000744649 -0.001253792 0.001993404 0.003705718 0.000238980 0.000398813 -0.000604697 0.000710310 -0.002628667 0.000022204 -0.001056934 0.003443677 -0.000823044 -0.001004041 0.002001377 0.004351215 0.002712292 -0.003405654 -0.002473596 0.002545682 -0.000621561 0.008643340 -0.000106195 0.000254521 -0.005919553 0.004275234 -0.000196348 0.007439578 -0.004449179 -0.002349001 -0.001600902 0.000052528 0.001013733 -0.002257850 -0.004845335 0.000824682 0.000375302 0.004964183 0.002371722 0.001657764 -0.003018803 0.005510448 0.000497176 -0.004164340 -0.002293409 0.002145468 0.004287362 -0.001266985 0.003472855 -0.000376761 -0.003902093 0.005337726 -0.005396961 0.000255446 0.000992173 0.001455262 -0.000093915 -0.001126264 -0.000513628 -0.000231199 0.001015013 0.000389710 0.001294363 -0.001012228 -0.001024471 -0.000730719 0.000434218 0.000396354 0.001684620 0.000924396 -0.000645113 -0.001346076 -0.000731767 -0.000551372 -0.000510283 0.001069035 0.001257388 -0.000105263 0.000915305 -0.001338845 0.000529948 -0.001505715 0.000761679 -0.000736648 -0.000960377 -0.001460805 -0.000339882 0.001211530 0.000317653 0.001465706 -0.002428716 0.000448416 0.000972575 0.000652537 -0.001107568 -0.000207745 -0.001019149 -0.001021120 -0.001759079 0.001775947 0.001625809 -0.000398358 -0.001620513 0.000475065 0.001806962 -0.000104161 -0.000523792 0.001943874 -0.000364900 0.000098557 0.000779502 0.000454995 -0.000822223 -0.000860792 0.000090383 -0.001317549 -0.000821691 0.000852621 0.001223514 -0.000328479 0.000970745 -0.000061545 -0.001166092 0.018723240 0.003870652 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.58923637275 -1856.58931768080 -0.000081308042 -1856.58931753040 0.000000150392 -1856.58931867229 -0.000001141887 -1856.58931870718 -0.000000034885 -1856.58931872020 -0.000000013021 -1856.58931872110 -0.000000000903 -1856.58931872135 -0.000000000244 -1856.58931872147 -0.000000000128 -1856.58931872130 0.000000000172 -1856.58931872 10 1.850606729060e+03 -9.653703621343e+03 3.299886964279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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) PT502441.500S 2023-04-29T00:26:12.000 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 45 46 47 48 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.534241 0.269289 0.263200 -0.285485 -0.064591 0.061279 -0.035422 -0.372668 -0.807594 0.085090 -0.142492 -0.251819 -0.376750 -0.762657 -0.207130 -0.157430 -0.523024 1.318647 -0.758637 -0.573405 0.361453 -0.245086 -0.480652 -0.306090 -0.342416 0.147255 0.161304 0.141075 0.130583 0.155772 0.162668 0.144589 0.136413 0.168239 0.156257 0.143329 0.138213 0.250105 0.227612 0.150891 0.145930 0.152157 0.193041 0.178126 0.216931 0.166615 0.166037 0.167007 -0.00000 -101.57330 -88.87780 -19.21032 -19.14562 -14.37199 -14.37173 -10.35341 -10.29136 -10.28571 -10.24805 -10.22386 -10.20362 -10.19884 -10.18450 -10.18345 -10.18114 -10.17998 -10.17963 -10.16515 -10.15859 -10.15347 -10.15237 -10.15037 -10.15005 -10.14700 -9.48812 -7.96420 -7.25275 -7.24302 -7.24240 -5.92812 -5.92347 -5.91878 -1.15288 -1.06782 -1.05022 -0.91062 -0.87741 -0.85540 -0.82873 -0.81987 -0.79946 -0.77576 -0.76187 -0.75627 -0.73919 -0.71480 -0.68963 -0.67702 -0.64251 -0.62025 -0.61251 -0.60724 -0.59959 -0.57136 -0.57038 -0.55629 -0.54132 -0.52402 -0.51703 -0.49966 -0.48663 -0.47730 -0.47389 -0.46783 -0.46217 -0.45798 -0.45139 -0.43877 -0.43545 -0.42849 -0.42749 -0.42336 -0.41869 -0.39677 -0.39344 -0.38793 -0.38304 -0.37700 -0.37050 -0.36833 -0.36159 -0.35832 -0.35295 -0.34491 -0.34187 -0.33616 -0.33429 -0.32815 -0.32050 -0.31856 -0.31414 -0.31310 -0.30929 -0.29994 -0.29748 -0.27382 -0.26838 -0.26412 -0.25772 -0.07805 -0.06356 -0.02524 -0.02136 -0.01412 -0.00280 0.00156 0.00542 0.01256 0.01331 0.02015 0.02530 0.03067 0.03288 0.03472 0.03806 0.04426 0.04859 0.05176 0.05570 0.05695 0.06084 0.06557 0.06758 0.07208 0.07591 0.08111 0.08217 0.08377 0.08663 0.08983 0.09379 0.09590 0.09849 0.10073 0.10123 0.10683 0.10813 0.11381 0.11611 0.11665 0.11990 0.12446 0.12741 0.12992 0.13158 0.13310 0.13606 0.13793 0.14228 0.14381 0.14899 0.15199 0.15274 0.15643 0.15725 0.16284 0.16557 0.16786 0.17023 0.17152 0.17382 0.17589 0.18000 0.18279 0.18671 0.18929 0.19165 0.19236 0.19685 0.20076 0.20231 0.20287 0.20423 0.20725 0.20879 0.21090 0.21310 0.21348 0.21611 0.21673 0.22158 0.22509 0.22683 0.22761 0.23143 0.23413 0.23550 0.23858 0.24051 0.24171 0.24471 0.24699 0.24841 0.24961 0.25345 0.25549 0.25771 0.26015 0.26248 0.26387 0.26870 0.26941 0.27175 0.27552 0.27577 0.28500 0.28646 0.28998 0.29202 0.29452 0.29694 0.30100 0.30362 0.30507 0.30962 0.31167 0.31302 0.31445 0.31920 0.32199 0.32457 0.33164 0.33239 0.33435 0.33640 0.34104 0.34567 0.34667 0.35164 0.35592 0.36008 0.36448 0.36836 0.37011 0.37581 0.37769 0.38040 0.38339 0.39088 0.39534 0.39977 0.40438 0.40756 0.41309 0.42241 0.42830 0.43026 0.43718 0.44443 0.45047 0.45777 0.45892 0.47024 0.48114 0.48180 0.48555 0.49251 0.50065 0.50256 0.50831 0.51632 0.51895 0.52532 0.53398 0.53807 0.54510 0.55073 0.55424 0.56392 0.56565 0.57379 0.57545 0.58316 0.58847 0.59003 0.59470 0.60005 0.60487 0.60705 0.61129 0.61833 0.62694 0.62965 0.63809 0.64328 0.64848 0.65254 0.65976 0.66177 0.67619 0.67786 0.68173 0.68306 0.68677 0.69160 0.69560 0.69917 0.70087 0.70323 0.70484 0.71320 0.71659 0.72154 0.72500 0.72929 0.73180 0.73372 0.74006 0.74232 0.74830 0.75585 0.76173 0.76347 0.76640 0.76844 0.77484 0.77663 0.78161 0.78726 0.79196 0.79592 0.80208 0.80326 0.81470 0.81979 0.82448 0.83434 0.83566 0.84207 0.84865 0.84924 0.85324 0.85531 0.86194 0.86762 0.87154 0.87752 0.88284 0.88747 0.88875 0.89437 0.90620 0.91714 0.92544 0.92890 0.93187 0.93670 0.94578 0.95312 0.95846 0.96736 0.97004 0.97481 0.98097 0.98947 0.99205 1.00140 1.01500 1.02132 1.02458 1.03568 1.04124 1.04747 1.05525 1.06013 1.06329 1.07996 1.08422 1.08940 1.10119 1.10576 1.11274 1.12586 1.13495 1.13914 1.14416 1.15728 1.16149 1.16848 1.17890 1.18513 1.19227 1.19599 1.20861 1.21519 1.22425 1.23045 1.24536 1.25954 1.27275 1.28400 1.29278 1.29568 1.31277 1.31681 1.32885 1.33556 1.34669 1.35417 1.36595 1.37019 1.39692 1.41399 1.42270 1.43201 1.44799 1.47533 1.48909 1.49281 1.50072 1.50461 1.51152 1.52143 1.52862 1.54197 1.54688 1.55759 1.56730 1.57128 1.57554 1.57641 1.58029 1.59105 1.59608 1.59927 1.60279 1.60965 1.61215 1.61808 1.62015 1.62399 1.63405 1.63624 1.64356 1.65799 1.66069 1.66436 1.66637 1.67420 1.67842 1.68255 1.69534 1.70142 1.71062 1.71565 1.72134 1.73622 1.73838 1.74568 1.74797 1.75483 1.75993 1.76615 1.76956 1.77353 1.77584 1.78280 1.78829 1.79447 1.79807 1.81222 1.82213 1.82548 1.83506 1.83735 1.84223 1.85650 1.85831 1.86859 1.87576 1.88236 1.88884 1.89546 1.91129 1.91614 1.92189 1.93131 1.94447 1.94835 1.96064 1.97034 1.97818 1.98624 2.00039 2.00281 2.00817 2.01973 2.02194 2.03746 2.04025 2.04945 2.06158 2.07905 2.08257 2.09247 2.09664 2.11389 2.11482 2.12103 2.13185 2.14140 2.14933 2.15756 2.17902 2.19260 2.21492 2.22422 2.23121 2.24466 2.26589 2.27186 2.27821 2.29457 2.30134 2.30286 2.31261 2.33130 2.35202 2.35478 2.36282 2.36725 2.37294 2.38822 2.40624 2.41778 2.42022 2.44212 2.44830 2.44889 2.45826 2.46402 2.47056 2.49136 2.49926 2.50612 2.52456 2.55396 2.56326 2.57138 2.57547 2.58974 2.59720 2.60523 2.61195 2.61629 2.62465 2.63271 2.64677 2.64928 2.66217 2.66520 2.67457 2.68684 2.69317 2.69804 2.70484 2.71256 2.72227 2.73939 2.74418 2.75254 2.75463 2.76036 2.76904 2.77266 2.78048 2.78352 2.79399 2.80240 2.80735 2.80968 2.81713 2.82144 2.82657 2.82923 2.85084 2.85446 2.85961 2.86606 2.87822 2.88945 2.89457 2.89957 2.90425 2.90813 2.91940 2.93273 2.93649 2.94585 2.95576 2.96959 2.97802 2.99176 2.99860 3.01157 3.03270 3.03610 3.05923 3.06849 3.07974 3.09214 3.11264 3.12816 3.14439 3.15615 3.17787 3.18943 3.20560 3.21459 3.23723 3.25083 3.26505 3.28461 3.31597 3.32651 3.36143 3.37660 3.39078 3.40799 3.42754 3.45317 3.51022 3.54075 3.55320 3.56294 3.59289 3.62996 3.66406 3.71720 3.73806 3.76030 3.79342 3.80990 3.82456 3.82752 3.86242 3.86694 3.87684 3.89595 3.90878 3.92859 3.99104 4.02334 4.03459 4.05000 4.06392 4.07964 4.09000 4.11654 4.16232 4.17092 4.18026 4.22544 4.23447 4.29171 4.35021 4.40875 4.42341 4.58902 4.60863 4.84586 5.07376 5.16021 5.21352 5.39115 5.55016 5.67353 5.89775 7.97709 9.79603 17.33073 17.48332 17.51709 23.63077 23.74840 23.80594 23.85346 23.89765 23.90301 23.92568 23.93060 23.93912 23.95648 23.96724 23.97918 23.99010 24.00441 24.02281 24.07912 24.09918 24.10892 24.19070 25.94554 26.09819 26.74099 35.56247 35.60641 49.94121 49.96610 189.15030 215.79124 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 45 46 47 48 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.477189 0.269857 0.239732 -0.286619 -0.052420 0.043982 -0.034204 -0.354000 -0.799165 0.066791 -0.148258 -0.254914 -0.355691 -0.786203 -0.196996 -0.106782 -0.529705 1.330238 -0.748825 -0.584916 0.239994 -0.285169 -0.496072 -0.289430 -0.209136 0.146585 0.179203 0.140447 0.131456 0.155754 0.162576 0.144855 0.138660 0.167406 0.156188 0.141332 0.138814 0.260616 0.227496 0.154341 0.145957 0.154203 0.200676 0.179476 0.219308 0.168495 0.167916 0.168962 -0.00000 2.66926871e+00 1.08799470e-01 2.23107347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7846 0.2765 5.6708 8.8468 -165.3450 -173.4296 -173.6788 13.5406 -6.4330 -2.6884 5.4728 -2.6118 -2.8610 13.5406 -6.4330 -2.6884 121.8577 38.4420 28.8810 12.3412 -17.5623 24.6886 21.4066 -10.3933 47.4665 -26.8323 -6042.2999 -3338.4323 -3054.9438 145.6591 -83.4214 181.1025 -7.9445 0.2234 34.8462 -1533.1852 -1544.5201 -1174.2585 -26.1581 8.3534 13.7735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5893187 9.767E-9 4.846E-6 -2.9359307,-7.6630968,10.5990275,1.4257002,-5.7739224,3.9282106 C01 [X(C19H23Cl1N2O2S1)] 3.3940214 -0.7335991 -0.2386888 -0.000005280 0.000001169 -0.000007328 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Gaussian 16 GINC-GANDULLAS APULGAR Optimization pyridate CONF419 water EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 0 0 0 355.7334999999997 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Optimization pyridate CONF419 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 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/6_herbicides/pyridate/gaussian/water/CONF419/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 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7502 1.8467 1.7633 1.3648 1.379 1.2077 1.3353 1.3353 1.3179 1.5333 1.5383 1.0965 1.0958 1.5305 1.0981 1.0951 1.5384 1.096 1.0965 1.5317 1.0956 1.0978 1.5309 1.0936 1.0918 1.5294 1.0964 1.097 1.0885 1.0921 1.094 1.0953 1.0943 1.4103 1.3715 1.4803 1.4004 1.4004 1.3922 1.0832 1.3927 1.0831 1.3959 1.0803 1.3957 1.0838 1.3953 1.0839 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 103.1653 120.583 120.9924 119.0747 113.6596 108.8461 109.2595 108.5681 110.1864 106.0286 113.7565 109.1144 109.7759 109.2713 108.3524 106.3018 114.2552 108.7153 109.6242 108.5049 109.0988 106.3388 112.9246 109.2861 109.6582 109.2247 109.3877 106.1316 111.9437 110.1428 109.4459 108.7026 109.8798 106.5798 113.2271 108.983 109.1675 109.4126 109.6363 106.1691 113.5601 106.8646 103.7038 112.9536 111.4065 107.7582 110.9476 111.0473 111.5051 107.696 107.7043 107.7702 112.4084 123.2333 124.327 117.8658 122.1121 119.738 120.2672 117.2875 122.3768 121.3527 119.1179 119.5181 120.1395 120.0729 119.7802 120.1757 119.547 120.2605 115.0892 122.1812 122.7025 120.1611 119.6319 120.2069 120.1145 119.7095 120.1742 119.8874 120.0413 120.0712 116.0488 119.1272 124.8201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 78.1225 -47.1005 -160.8017 2.3296 -179.6286 172.273 -5.7437 -122.3362 63.8075 0.4093 0.8361 -176.2265 178.0555 -1.2203 177.3176 55.0296 -61.0934 56.1935 -66.0944 177.7826 -59.1672 178.5449 62.4219 66.0461 -55.2993 -171.1567 -172.6744 65.9802 -49.8772 -56.9625 -178.3079 65.8346 177.7823 55.9957 -59.9542 -60.0164 178.197 62.2471 55.4054 -66.3812 177.6688 75.6959 -163.2398 -46.3789 -162.8427 -41.7784 75.0825 -47.3862 73.6781 -169.461 -176.8602 -54.8471 60.7059 -55.039 66.9741 -177.4729 60.7248 -177.2621 -61.7091 -160.9085 -39.012 82.4412 77.1978 -160.9057 -39.4525 -39.0823 82.8142 -155.7326 59.6527 -60.0868 179.7074 -62.12 178.1405 57.9347 -178.1745 62.086 -58.1198 -175.3492 1.5597 -1.3417 175.5673 174.334 -3.8207 0.5895 -177.5652 -132.4643 48.7651 50.5396 -128.231 -178.5701 2.4252 0.1957 -178.809 178.2715 -0.2414 -0.5221 -179.0349 0.3709 -179.7047 179.3785 -0.6971 0.2824 -179.2187 178.7846 -0.7166 -178.5679 0.6873 -0.4239 178.8313 -0.6126 179.4484 179.4634 -0.4756 0.2857 -179.7753 179.7845 -0.2765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00337 0.00343 0.00388 0.00456 0.00567 0.00681 0.00786 0.01032 0.01159 0.01562 0.01622 0.01733 0.01786 0.02011 0.02218 0.02390 0.02476 0.02603 0.02638 0.02756 0.02874 0.02886 0.03200 0.03320 0.03488 0.03570 0.03610 0.03753 0.03778 0.03794 0.03857 0.03892 0.03927 0.04017 0.04143 0.04237 0.04312 0.04475 0.04508 0.04537 0.04650 0.06889 0.06961 0.07153 0.07223 0.07254 0.07461 0.07933 0.08924 0.09696 0.10015 0.10763 0.10908 0.11104 0.11302 0.11452 0.11945 0.11983 0.12107 0.12208 0.12476 0.12810 0.13308 0.13503 0.13690 0.15404 0.15647 0.15852 0.15998 0.16908 0.18125 0.18369 0.18633 0.19037 0.19341 0.19344 0.19640 0.19911 0.20688 0.21299 0.22012 0.22775 0.23003 0.23971 0.24848 0.25432 0.26360 0.26933 0.27565 0.28139 0.28185 0.28354 0.29018 0.29575 0.30518 0.31456 0.31725 0.31885 0.32079 0.32103 0.32220 0.32335 0.32721 0.32784 0.32866 0.32964 0.33071 0.33072 0.33379 0.33627 0.33706 0.33941 0.33992 0.34145 0.34460 0.35595 0.35658 0.35699 0.35861 0.36027 0.36385 0.36899 0.40757 0.40978 0.41285 0.41778 0.44784 0.45920 0.46173 0.49118 0.50198 0.50431 0.51349 0.54703 0.62099 0.80653 3.08503 Angle between quadratic step and forces= 72.78 degrees. 1 2 0.00018520 0.00000001 0.00000001 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 R46 R47 R48 R49 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 A81 A82 A83 A84 A85 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.30746 3.48976 3.33219 2.57902 2.60598 2.28226 2.52332 2.52330 2.49042 2.89760 2.90705 2.07206 2.07071 2.89228 2.07502 2.06942 2.90725 2.07111 2.07204 2.89456 2.07030 2.07456 2.89305 2.06654 2.06329 2.89011 2.07181 2.07298 2.05693 2.06379 2.06739 2.06978 2.06784 2.66503 2.59179 2.79729 2.64646 2.64633 2.63092 2.04698 2.63175 2.04673 2.63787 2.04147 2.63741 2.04818 2.63671 2.04834 2.04862 1.80057 2.10457 2.11172 2.07825 1.98374 1.89972 1.90694 1.89487 1.92311 1.85055 1.98543 1.90440 1.91595 1.90714 1.89111 1.85532 1.99413 1.89744 1.91330 1.89377 1.90413 1.85596 1.97091 1.90740 1.91390 1.90633 1.90918 1.85235 1.95379 1.92236 1.91019 1.89722 1.91776 1.86017 1.97618 1.90211 1.90533 1.90961 1.91351 1.85300 1.98200 1.86514 1.80997 1.97141 1.94441 1.88074 1.93640 1.93814 1.94613 1.87965 1.87980 1.88095 1.96190 2.15083 2.16992 2.05715 2.13126 2.08982 2.09906 2.04705 2.13588 2.11800 2.07900 2.08598 2.09683 2.09567 2.09056 2.09746 2.08649 2.09894 2.00869 2.13246 2.14156 2.09721 2.08797 2.09801 2.09639 2.08932 2.09743 2.09243 2.09512 2.09564 2.02543 2.07916 2.17852 1.36350 -0.82206 -2.80652 0.04066 -3.13511 3.00673 -0.10025 -2.13517 1.11365 0.00714 0.01459 -3.07573 3.10765 -0.02130 3.09478 0.96045 -1.06628 0.98076 -1.15357 3.10289 -1.03266 3.11620 1.08947 1.15272 -0.96515 -2.98725 -3.01374 1.15157 -0.87052 -0.99418 -3.11206 1.14903 3.10289 0.97731 -1.04640 -1.04748 3.11012 1.08642 0.96701 -1.15857 3.10091 1.32114 -2.84907 -0.80947 -2.84214 -0.72917 1.31044 -0.82705 1.28593 -2.95765 -3.08679 -0.95726 1.05952 -0.96061 1.16892 -3.09749 1.05985 -3.09381 -1.07703 -2.80838 -0.68089 1.43887 1.34736 -2.80833 -0.68858 -0.68211 1.44538 -2.71805 1.04114 -1.04871 3.13649 -1.08420 3.10914 1.01115 -3.10973 1.08361 -1.01438 -3.06042 0.02722 -0.02342 3.06423 3.04270 -0.06668 0.01029 -3.09910 -2.31194 0.85111 0.88208 -2.23805 -3.11664 0.04233 0.00341 -3.12081 3.11142 -0.00421 -0.00911 -3.12475 0.00647 -3.13644 3.13074 -0.01217 0.00493 -3.12796 3.12038 -0.01251 -3.11660 0.01200 -0.00740 3.12119 -0.01069 3.13196 3.13223 -0.00830 0.00499 -3.13767 3.13783 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00004 -0.00005 -0.00003 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.30747 3.48975 3.33219 2.57901 2.60599 2.28227 2.52332 2.52330 2.49043 2.89760 2.90706 2.07206 2.07070 2.89228 2.07502 2.06942 2.90725 2.07111 2.07204 2.89456 2.07030 2.07456 2.89306 2.06654 2.06329 2.89010 2.07181 2.07298 2.05693 2.06379 2.06739 2.06978 2.06784 2.66502 2.59179 2.79728 2.64646 2.64632 2.63091 2.04699 2.63175 2.04673 2.63787 2.04147 2.63741 2.04818 2.63671 2.04834 2.04862 1.80056 2.10459 2.11171 2.07825 1.98374 1.89972 1.90693 1.89487 1.92312 1.85055 1.98542 1.90440 1.91596 1.90714 1.89111 1.85532 1.99414 1.89743 1.91330 1.89377 1.90413 1.85596 1.97090 1.90741 1.91390 1.90632 1.90917 1.85235 1.95378 1.92236 1.91019 1.89722 1.91777 1.86017 1.97618 1.90211 1.90533 1.90961 1.91352 1.85299 1.98199 1.86514 1.80998 1.97141 1.94441 1.88074 1.93640 1.93814 1.94613 1.87965 1.87979 1.88095 1.96189 2.15083 2.16991 2.05713 2.13126 2.08983 2.09907 2.04706 2.13586 2.11797 2.07902 2.08600 2.09682 2.09566 2.09057 2.09745 2.08649 2.09895 2.00868 2.13246 2.14157 2.09721 2.08798 2.09800 2.09639 2.08933 2.09743 2.09243 2.09511 2.09564 2.02543 2.07916 2.17853 1.36348 -0.82207 -2.80654 0.04079 -3.13500 3.00667 -0.10028 -2.13530 1.11357 0.00715 0.01456 -3.07577 3.10768 -0.02126 3.09479 0.96047 -1.06626 0.98078 -1.15354 3.10292 -1.03263 3.11623 1.08950 1.15275 -0.96513 -2.98722 -3.01371 1.15159 -0.87050 -0.99416 -3.11204 1.14905 3.10296 0.97739 -1.04633 -1.04741 3.11020 1.08648 0.96708 -1.15850 3.10097 1.32115 -2.84908 -0.80947 -2.84214 -0.72917 1.31044 -0.82704 1.28592 -2.95765 -3.08674 -0.95721 1.05956 -0.96055 1.16898 -3.09743 1.05990 -3.09375 -1.07698 -2.80835 -0.68085 1.43891 1.34740 -2.80829 -0.68854 -0.68208 1.44542 -2.71801 1.04110 -1.04875 3.13644 -1.08424 3.10910 1.01111 -3.10977 1.08357 -1.01442 -3.06034 0.02730 -0.02339 3.06425 3.04266 -0.06673 0.01030 -3.09909 -2.31192 0.85115 0.88210 -2.23801 -3.11662 0.04235 0.00341 -3.12081 3.11141 -0.00422 -0.00911 -3.12474 0.00648 -3.13644 3.13075 -0.01217 0.00493 -3.12795 3.12037 -0.01251 -3.11663 0.01195 -0.00743 3.12116 -0.01069 3.13196 3.13223 -0.00830 0.00498 -3.13767 3.13782 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000737 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.521567e-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 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7502 1.8467 1.7633 1.3648 1.379 1.2077 1.3353 1.3353 1.3179 1.5333 1.5383 1.0965 1.0958 1.5305 1.0981 1.0951 1.5384 1.096 1.0965 1.5317 1.0956 1.0978 1.5309 1.0936 1.0918 1.5294 1.0964 1.097 1.0885 1.0921 1.094 1.0953 1.0943 1.4103 1.3715 1.4803 1.4004 1.4004 1.3922 1.0832 1.3927 1.0831 1.3959 1.0803 1.3957 1.0838 1.3953 1.0839 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 103.1653 120.583 120.9924 119.0747 113.6596 108.8461 109.2595 108.5681 110.1864 106.0286 113.7565 109.1144 109.7759 109.2713 108.3524 106.3018 114.2552 108.7153 109.6242 108.5049 109.0988 106.3388 112.9246 109.2861 109.6582 109.2247 109.3877 106.1316 111.9437 110.1428 109.4459 108.7026 109.8798 106.5798 113.2271 108.983 109.1675 109.4126 109.6363 106.1691 113.5601 106.8646 103.7038 112.9536 111.4065 107.7582 110.9476 111.0473 111.5051 107.696 107.7043 107.7702 112.4084 123.2333 124.327 117.8658 122.1121 119.738 120.2672 117.2875 122.3768 121.3527 119.1179 119.5181 120.1395 120.0729 119.7802 120.1757 119.547 120.2605 115.0892 122.1812 122.7025 120.1611 119.6319 120.2069 120.1145 119.7095 120.1742 119.8874 120.0413 120.0712 116.0488 119.1272 124.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 78.1225 -47.1005 -160.8017 2.3296 -179.6286 172.273 -5.7437 -122.3362 63.8075 0.4093 0.8361 -176.2265 178.0555 -1.2203 177.3176 55.0296 -61.0934 56.1935 -66.0944 177.7826 -59.1672 178.5449 62.4219 66.0461 -55.2993 -171.1567 -172.6744 65.9802 -49.8772 -56.9625 -178.3079 65.8346 177.7823 55.9957 -59.9542 -60.0164 178.197 62.2471 55.4054 -66.3812 177.6688 75.6959 -163.2398 -46.3789 -162.8427 -41.7784 75.0825 -47.3862 73.6781 -169.461 -176.8602 -54.8471 60.7059 -55.039 66.9741 -177.4729 60.7248 -177.2621 -61.7091 -160.9085 -39.012 82.4412 77.1978 -160.9057 -39.4525 -39.0823 82.8142 -155.7326 59.6527 -60.0868 179.7074 -62.12 178.1405 57.9347 -178.1745 62.086 -58.1198 -175.3492 1.5597 -1.3417 175.5673 174.334 -3.8207 0.5895 -177.5652 -132.4643 48.7651 50.5396 -128.231 -178.5701 2.4252 0.1957 -178.809 178.2715 -0.2414 -0.5221 -179.0349 0.3709 -179.7047 179.3785 -0.6971 0.2824 -179.2187 178.7846 -0.7166 -178.5679 0.6873 -0.4239 178.8313 -0.6126 179.4484 179.4634 -0.4756 0.2857 -179.7753 179.7845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 729 A 704 A 704 1115 729 100 100 2646.6769213390 48 48 48 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 -0.0657027021 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.366414 0.000000 5.122419 2.608948 0.000000 5.343161 2.627193 2.275984 0.000000 3.871006 6.099663 3.613875 4.819508 0.000000 2.612648 6.639188 4.108874 4.985400 1.335283 0.000000 6.939105 4.718489 3.511467 5.692824 5.131127 5.766123 0.000000 5.783313 5.137387 3.473660 5.517090 4.754037 5.046154 1.533344 0.000000 7.902142 4.189918 3.899730 5.773162 6.346142 6.959357 1.538345 2.571156 0.000000 5.127178 6.180169 4.028915 6.066713 3.971666 4.172768 2.566026 1.530527 3.943198 0.000000 7.555270 2.830931 3.167453 4.606516 6.317502 6.843874 2.584141 3.178096 1.538448 4.597335 0.000000 4.216948 6.949284 4.701360 6.380813 4.279492 3.985476 3.930768 2.552463 5.123561 1.531734 5.553712 0.000000 7.756943 1.846699 2.757559 3.998184 6.006713 6.721097 3.243576 4.075763 2.543794 5.248512 1.530936 6.309314 0.000000 4.066519 8.123357 5.680384 7.263789 4.180854 3.714191 5.120228 3.921389 6.459249 2.555961 6.943244 1.529378 7.543226 0.000000 5.678441 1.763320 1.364758 1.207722 4.628871 5.008686 4.597340 4.609759 4.611427 5.317560 3.479439 5.863305 2.828945 6.873596 0.000000 3.960150 3.924563 1.379026 2.756147 2.381200 2.734706 4.024044 3.644672 4.810877 3.662628 4.346496 4.083057 4.079654 4.772469 2.383146 0.000000 4.411514 4.815556 2.389266 3.857703 1.335272 2.324246 4.222332 4.070222 5.270419 3.702730 5.118150 4.321343 4.694656 4.670893 3.459579 1.410273 0.000000 5.885057 4.771813 2.847857 4.496046 2.405505 3.652940 4.024900 4.400669 5.005628 4.192405 5.019848 5.195487 4.336389 5.590127 3.859794 2.532938 1.480262 0.000000 6.803677 4.123945 2.960328 4.193621 3.565576 4.741686 4.573850 5.202279 5.183671 5.317215 4.948313 6.367797 3.884807 6.905440 3.547123 3.134357 2.511898 1.400444 0.000000 6.589250 5.846117 3.967072 5.835323 2.947090 4.216191 3.959519 4.479818 5.137567 4.036918 5.549197 5.204337 5.036352 5.433951 5.105454 3.636876 2.483876 1.400377 2.419671 0.000000 2.718507 4.725934 2.406984 3.037793 2.764007 2.405450 4.817136 4.016784 5.599846 3.882912 5.082117 3.763168 5.083860 4.364526 3.062489 1.371516 2.405992 3.776625 4.463922 4.761038 0.000000 8.153883 4.753329 4.117382 5.355333 4.736963 5.992129 5.005132 5.944837 5.474049 6.128361 5.412547 7.348975 4.231720 7.886712 4.619622 4.464428 3.784928 2.420220 1.392220 2.789491 5.816456 0.000000 7.976651 6.300568 4.888181 6.715913 4.293567 5.587866 4.446186 5.320739 5.424508 5.056496 5.960771 6.366755 5.302402 6.637641 5.897428 4.829135 3.767046 2.420984 2.790460 1.392662 6.046529 2.415657 0.000000 8.671870 5.823031 4.951008 6.514611 5.033653 6.349932 4.943908 5.995040 5.584842 6.016551 5.896459 7.348801 4.937348 7.772368 5.694783 5.166354 4.276425 2.796632 2.416331 2.415827 6.493647 1.395657 1.395288 0.000000 1.750235 6.059498 3.629378 4.240685 2.286932 1.317874 5.605105 4.697278 6.619483 4.096887 6.307798 3.692639 6.322646 3.781275 4.371633 2.335211 2.663289 4.139973 5.067050 4.916478 1.395902 6.408048 6.290374 6.931560 0.000000 7.616701 5.724206 4.515009 6.738892 5.620306 6.308739 1.096486 2.153980 2.154769 2.773473 3.505379 4.214522 4.132714 5.243033 5.645077 4.893726 4.859221 4.507060 5.141014 4.092175 5.682904 5.378432 4.382696 5.027954 6.306584 0.000000 6.698356 4.306548 2.915644 5.158144 4.394329 5.210208 1.095770 2.158765 2.174991 2.802481 2.819020 4.213422 2.933675 5.229751 4.067536 3.396897 3.390154 2.985848 3.497653 2.993815 4.419899 3.943782 3.500305 3.941999 5.189631 1.751143 0.000000 6.344475 5.780211 4.394946 6.290384 5.762223 5.928334 2.158594 1.098053 2.772615 2.158139 3.493348 2.793029 4.678548 4.230759 5.402977 4.626834 5.141333 5.494858 6.264295 5.512728 4.823724 6.952816 6.280476 6.957665 5.483794 2.515981 3.061761 0.000000 5.167152 4.416620 2.728049 4.567627 4.524547 4.691058 2.164861 1.095091 2.828432 2.144106 2.858983 2.741556 3.700899 4.158057 3.741162 2.974116 3.744508 4.304076 4.988238 4.717174 3.213545 5.901469 5.670649 6.200307 4.108141 3.061813 2.505306 1.754993 0.000000 8.286721 4.978099 4.732668 6.514228 7.105102 7.591047 2.156302 2.768908 1.095982 4.191015 2.153671 5.207210 3.458427 6.608546 5.406496 5.573575 6.114824 5.977417 6.246650 6.043852 6.179866 6.559769 6.361169 6.609895 7.167972 2.508658 3.068205 2.517820 3.121232 0.000000 8.817524 4.501642 4.527383 6.371256 6.894025 7.655570 2.168356 3.502262 1.096479 4.723953 2.161707 6.029263 2.682391 7.277964 5.170866 5.494459 5.782343 5.242579 5.247905 5.244409 6.434225 5.253377 5.243539 5.245551 7.436411 2.419064 2.544538 3.733201 3.849108 1.754871 0.000000 4.827893 5.898798 3.550401 5.605482 2.964545 3.379040 2.777798 2.156473 4.231796 1.095553 4.748425 2.156746 5.077623 2.758128 4.899778 2.990120 2.727613 3.203515 4.427870 3.067948 3.415507 5.290402 4.218085 5.204407 3.537498 3.062514 2.566559 3.061098 2.508654 4.724669 4.901118 0.000000 6.025954 6.998391 4.957181 7.080075 4.634545 4.932586 2.814875 2.162910 4.231676 1.097809 5.180657 2.160510 5.861184 2.805486 6.269321 4.635076 4.462739 4.711535 5.861665 4.229082 4.939407 6.487497 5.060204 6.140200 5.040183 2.574216 3.157253 2.502584 3.055300 4.379194 4.858557 1.753212 0.000000 8.365376 3.166126 4.091632 5.182417 7.373378 7.845897 3.502278 4.036199 2.172883 5.524100 1.093568 6.387796 2.147866 7.834785 4.142769 5.315328 6.169585 6.078119 5.903067 6.617045 5.950072 6.286142 6.954466 6.797873 7.222458 4.308537 3.861115 4.120031 3.710687 2.379797 2.588412 5.774924 6.069512 0.000000 6.620311 2.862319 2.688085 4.040435 5.842429 6.183037 2.730450 2.764191 2.162725 4.145017 1.091846 4.861227 2.161643 6.281071 3.029289 3.744243 4.722793 4.942858 5.043455 5.594157 4.249705 5.761482 6.243817 6.318899 5.500467 3.768262 2.988977 3.087982 2.128766 2.578918 3.056447 4.342983 4.896906 1.751981 0.000000 3.395225 6.391690 4.155906 5.561145 4.054100 3.578466 4.178703 2.748082 5.206831 2.154234 5.324903 1.096354 6.024942 2.157680 5.179522 3.496316 4.023576 5.106947 6.176142 5.405766 2.910952 7.290147 6.649084 7.495710 2.960241 4.709095 4.367377 3.079122 2.481345 5.351363 6.185713 2.522775 3.060553 6.131229 4.481445 0.000000 4.943634 7.463082 5.435384 7.077304 5.372259 5.045181 4.235168 2.796766 5.254892 2.157065 5.769076 1.096973 6.741833 2.160999 6.525554 4.988601 5.346429 6.157888 7.274496 6.120839 4.618376 8.200682 7.195812 8.165548 4.644850 4.427849 4.758374 2.588477 3.085363 5.106256 6.193309 3.059374 2.493981 6.472213 5.080191 1.753614 0.000000 7.431692 2.400288 2.422731 4.036580 5.213927 6.073400 2.892867 3.850007 2.687160 4.783335 2.197337 5.961658 1.088479 7.053848 2.858797 3.577075 3.906493 3.341674 2.913353 3.985985 4.761885 3.242235 4.226567 3.894777 5.867460 3.706126 2.254428 4.639077 3.608257 3.750384 2.746288 4.435109 5.345436 3.059039 2.686070 5.765440 6.523326 0.000000 8.839113 2.357664 3.792370 4.817105 6.939576 7.731395 3.935844 4.963907 2.993438 6.167674 2.181042 7.303509 1.092113 8.538853 3.714822 5.108743 5.618371 5.064600 4.419252 5.662914 6.153671 4.452849 5.682573 5.114262 7.384404 4.663251 3.664996 5.480705 4.700666 3.831887 2.752611 6.009433 6.676104 2.383192 3.047191 7.074950 7.692892 1.761430 0.000000 3.640920 7.905644 5.348935 6.863551 3.252627 2.786937 5.257346 4.225742 6.658530 2.818776 7.050882 2.175369 7.432569 1.094015 6.544620 4.273290 3.953891 4.915768 6.263325 4.798801 3.933538 7.278666 6.066587 7.197163 3.142462 5.439720 5.135754 4.772905 4.362835 6.977220 7.418144 2.574181 3.173750 8.017248 6.413269 2.519087 3.075980 6.835654 8.434845 0.000000 5.124736 8.805660 6.405160 8.153253 4.806571 4.528594 5.307235 4.262279 6.701568 2.824168 7.399839 2.177571 8.033978 1.095278 7.666142 5.572378 5.305054 6.010073 7.359154 5.599352 5.333988 8.199958 6.667524 7.899960 4.773993 5.200447 5.478761 4.474359 4.739713 6.794824 7.429546 3.107998 2.629635 8.288372 6.853360 3.075375 2.524659 7.495254 8.968444 1.767756 0.000000 3.814685 8.775567 6.357255 7.708943 4.845142 4.108228 6.045857 4.728964 7.298972 3.508272 7.680200 2.182515 8.337686 1.094254 7.449021 5.396989 5.428926 6.488598 7.780066 6.436255 4.733968 8.834093 7.678224 8.791105 4.017848 6.223256 6.200884 4.911304 4.830945 7.374054 8.179722 3.768497 3.806003 8.515095 6.921425 2.500910 2.505787 7.920231 9.363224 1.767023 1.768785 0.000000 6.619790 3.534261 2.676277 3.340925 3.833528 4.827679 5.069364 5.560985 5.498776 5.800214 4.954810 6.699736 3.787524 7.307461 2.869978 2.972905 2.733419 2.157528 1.083216 3.403186 4.211417 2.147016 3.873591 3.396093 4.952555 5.793794 4.064933 6.598608 5.138043 6.546138 5.648746 4.959400 6.487044 5.828925 4.952844 6.333972 7.597813 3.021754 4.345944 6.666550 7.888769 8.090501 0.000000 6.212480 6.536272 4.400002 6.342643 2.746438 3.863127 4.011188 4.263859 5.386870 3.481862 5.947965 4.550143 5.683560 4.577651 5.655228 3.840414 2.677895 2.151749 3.399565 1.083082 4.737680 3.872463 2.152395 3.398739 4.664666 4.009072 3.238791 5.237050 4.626730 6.162747 5.611070 2.513200 3.545821 7.029270 5.878782 4.898974 5.471464 4.696148 6.391821 3.942948 4.640808 5.595853 4.296667 0.000000 2.898556 4.582021 2.692805 2.854815 3.843708 3.380497 5.113396 4.204305 5.666434 4.335721 4.962877 4.054875 5.124092 4.847171 3.008518 2.150896 3.402403 4.676396 5.211149 5.689738 1.080302 6.538981 6.924607 7.291600 2.178317 6.057719 4.882737 4.837454 3.235511 6.128984 6.579875 4.103366 5.430551 5.685623 4.003963 3.050750 4.715229 5.030582 6.190833 4.612095 5.859120 5.075763 4.834843 5.693862 0.000000 8.921896 4.722808 4.649973 5.546947 5.652370 6.863525 5.738966 6.745982 5.967256 7.073765 5.740867 8.287289 4.386524 8.893413 4.867981 5.169070 4.655496 3.399989 2.145960 3.873322 6.507209 1.083850 3.399512 2.155162 7.196434 6.157291 4.726969 7.717646 6.628496 7.058641 5.647831 6.278130 7.464710 6.489301 6.177926 8.163572 9.113054 3.556395 4.394644 8.294672 9.240643 9.821366 2.466136 4.956302 7.139449 0.000000 8.632408 7.256515 5.824685 7.743145 4.984903 6.229259 4.841841 5.736539 5.875869 5.352019 6.628188 6.681962 6.108264 6.839713 6.896261 5.720862 4.629801 3.401160 3.874370 2.147256 6.868656 3.399446 1.083937 2.154555 7.009482 4.530236 4.049805 6.604324 6.252796 6.716702 5.620521 4.608012 5.131201 7.596926 6.953997 7.119454 7.445551 5.065269 6.433120 6.325568 6.694593 7.903767 4.957520 2.475699 7.756924 4.297661 0.000000 9.753640 6.510770 5.920539 7.432463 6.093793 7.415995 5.639067 6.821139 6.141293 6.898860 6.528788 8.285715 5.540499 8.712362 6.588328 6.224550 5.360408 3.880704 3.398124 3.398063 7.561626 2.153600 2.153585 1.084084 8.014582 5.600620 4.720179 7.721482 7.094257 7.135332 5.627993 6.147770 6.920070 7.344313 7.077146 8.487236 9.054811 4.570699 5.523203 8.167895 8.763072 9.752616 4.290040 4.294618 8.335735 2.483700 2.483320 0.000000 C19H23ClN2O2S 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4349,-1.2939,-.9784;2.7954,-2.5953,-.4375;.6523,-1.1077,-.409;.5958,-2.8705,-1.8475;-1.6932,1.3642,-1.6124;-2.856,.7128,-1.5317;1.1955,.6687,2.5709;-.2206,.1021,2.728;2.3013,-.2968,3.0307;-1.3253,1.0847,2.3323;2.4254,-1.5692,2.1748;-2.7288,.4816,2.445;3.1076,-1.2917,.8327;-3.8328,1.4317,1.9789;1.1668,-2.2239,-1.0023;-.5436,-.5724,-.8391;-.5468,.7692,-1.2739;.6826,1.5928,-1.3128;1.8503,1.1302,-1.9323;.6811,2.8491,-.694;-1.7273,-1.2577,-.7383;3.0012,1.9136,-1.9281;1.8362,3.6269,-.686;2.9989,3.1599,-1.3;-2.8635,-.5334,-1.1029;1.274,1.5932,3.1553;1.3556,.9569,1.5259;-.3694,-.21,3.7702;-.328,-.8012,2.1183;2.1014,-.5927,4.0668;3.2656,.2251,3.0395;-1.1588,1.421,1.303;-1.2631,1.9829,2.9605;3.0015,-2.3288,2.7106;1.433,-1.9921,2.0064;-2.7688,-.4413,1.8544;-2.9115,.1864,3.4856;2.8072,-.3429,.3919;4.1951,-1.283,.9326;-3.6891,1.7146,.9319;-3.8381,2.3509,2.5744;-4.8216,.9714,2.0665;1.856,.1683,-2.4303;-.2171,3.2006,-.2011;-1.7748,-2.2733,-.3733;3.8989,1.5496,-2.4142;1.8302,4.5926,-.1938;3.8987,3.7644,-1.2903; 0.2283556 0.1527575 0.1447535 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= 704 RedAO= T EigKep= 1.25D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.44D-07 NBFU= 702 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= 723 721 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.58931872131 -1856.58931872145 -0.000000000144 -1856.58931872 2 1.850606728895e+03 -9.653703623975e+03 3.299886967076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14823 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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.02D-14 1.00D-09 XBig12= 3.60D+02 7.32D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.02D-14 1.00D-09 XBig12= 5.91D+01 1.48D+00. 144 vectors produced by pass 2 Test12= 6.02D-14 1.00D-09 XBig12= 5.10D-01 8.16D-02. 144 vectors produced by pass 3 Test12= 6.02D-14 1.00D-09 XBig12= 2.66D-03 4.86D-03. 144 vectors produced by pass 4 Test12= 6.02D-14 1.00D-09 XBig12= 7.36D-06 2.07D-04. 125 vectors produced by pass 5 Test12= 6.02D-14 1.00D-09 XBig12= 1.49D-08 1.00D-05. 43 vectors produced by pass 6 Test12= 6.02D-14 1.00D-09 XBig12= 2.41D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 6.02D-14 1.00D-09 XBig12= 3.59D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 891 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.589 33.148 408.591 4.708 17.318 319.782 497.852 30.245 433.838 6.028 18.806 334.900 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72701.300S 2023-04-29T09:04:23.000 -101.57330 -88.87780 -19.21032 -19.14562 -14.37199 -14.37173 -10.35341 -10.29136 -10.28571 -10.24805 -10.22386 -10.20362 -10.19884 -10.18450 -10.18345 -10.18114 -10.17998 -10.17963 -10.16515 -10.15859 -10.15347 -10.15237 -10.15037 -10.15005 -10.14700 -9.48812 -7.96420 -7.25275 -7.24302 -7.24240 -5.92812 -5.92347 -5.91878 -1.15288 -1.06782 -1.05022 -0.91062 -0.87741 -0.85540 -0.82873 -0.81987 -0.79946 -0.77576 -0.76187 -0.75627 -0.73919 -0.71480 -0.68963 -0.67702 -0.64251 -0.62025 -0.61251 -0.60724 -0.59959 -0.57136 -0.57038 -0.55629 -0.54132 -0.52402 -0.51703 -0.49966 -0.48663 -0.47730 -0.47389 -0.46783 -0.46217 -0.45798 -0.45139 -0.43877 -0.43545 -0.42849 -0.42749 -0.42336 -0.41869 -0.39677 -0.39344 -0.38793 -0.38304 -0.37700 -0.37050 -0.36833 -0.36159 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1.76956 1.77353 1.77584 1.78280 1.78829 1.79447 1.79807 1.81222 1.82213 1.82548 1.83506 1.83735 1.84223 1.85650 1.85831 1.86859 1.87576 1.88236 1.88884 1.89546 1.91129 1.91614 1.92189 1.93131 1.94447 1.94835 1.96064 1.97034 1.97818 1.98624 2.00039 2.00281 2.00817 2.01973 2.02194 2.03746 2.04025 2.04945 2.06158 2.07905 2.08257 2.09247 2.09664 2.11389 2.11482 2.12103 2.13185 2.14140 2.14933 2.15756 2.17902 2.19260 2.21492 2.22422 2.23121 2.24466 2.26589 2.27186 2.27821 2.29457 2.30134 2.30286 2.31261 2.33130 2.35202 2.35478 2.36282 2.36725 2.37294 2.38822 2.40624 2.41778 2.42022 2.44212 2.44830 2.44889 2.45826 2.46402 2.47056 2.49136 2.49926 2.50612 2.52456 2.55396 2.56326 2.57138 2.57547 2.58974 2.59720 2.60523 2.61195 2.61629 2.62465 2.63271 2.64677 2.64928 2.66217 2.66520 2.67457 2.68684 2.69317 2.69804 2.70484 2.71256 2.72227 2.73939 2.74418 2.75254 2.75463 2.76036 2.76904 2.77266 2.78048 2.78352 2.79399 2.80240 2.80735 2.80968 2.81713 2.82144 2.82657 2.82923 2.85084 2.85446 2.85961 2.86606 2.87822 2.88945 2.89457 2.89957 2.90425 2.90813 2.91940 2.93273 2.93649 2.94585 2.95576 2.96959 2.97802 2.99176 2.99860 3.01157 3.03270 3.03610 3.05923 3.06849 3.07974 3.09214 3.11264 3.12816 3.14439 3.15615 3.17787 3.18943 3.20560 3.21459 3.23723 3.25083 3.26505 3.28461 3.31597 3.32651 3.36143 3.37660 3.39078 3.40799 3.42754 3.45317 3.51022 3.54075 3.55320 3.56294 3.59289 3.62996 3.66406 3.71720 3.73806 3.76030 3.79342 3.80990 3.82456 3.82752 3.86242 3.86694 3.87684 3.89595 3.90878 3.92859 3.99104 4.02334 4.03459 4.05000 4.06392 4.07964 4.09000 4.11654 4.16232 4.17092 4.18026 4.22544 4.23447 4.29171 4.35021 4.40875 4.42341 4.58902 4.60863 4.84586 5.07376 5.16021 5.21352 5.39115 5.55016 5.67353 5.89775 7.97709 9.79603 17.33073 17.48332 17.51709 23.63077 23.74840 23.80594 23.85346 23.89765 23.90301 23.92568 23.93060 23.93912 23.95648 23.96724 23.97918 23.99010 24.00441 24.02281 24.07912 24.09918 24.10892 24.19070 25.94554 26.09819 26.74099 35.56247 35.60641 49.94121 49.96610 189.15030 215.79124 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 45 46 47 48 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.477189 0.269857 0.239732 -0.286619 -0.052420 0.043982 -0.034204 -0.354000 -0.799165 0.066791 -0.148258 -0.254914 -0.355691 -0.786203 -0.196996 -0.106782 -0.529705 1.330238 -0.748825 -0.584916 0.239994 -0.285169 -0.496072 -0.289430 -0.209136 0.146585 0.179203 0.140447 0.131456 0.155754 0.162576 0.144855 0.138660 0.167406 0.156188 0.141332 0.138814 0.260615 0.227496 0.154341 0.145957 0.154203 0.200676 0.179476 0.219308 0.168495 0.167916 0.168962 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O N N C C C C C C C C C C C C C C C C C C C 0.477189 0.269857 0.239732 -0.286619 -0.052420 0.043982 0.291583 -0.082098 -0.480835 0.350306 0.175336 0.025232 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5255 32.1243 40.5184 46.1225 57.0456 70.4453 71.3554 84.9038 93.9796 100.1433 112.2074 133.1770 140.5391 166.7752 175.6646 187.6768 219.5448 230.3198 235.4191 256.1933 262.4338 268.8053 286.0760 287.7613 329.9798 359.5928 378.3596 413.6912 417.4415 422.2222 451.8207 470.2391 489.5581 502.6853 511.4622 576.2523 606.2905 631.4985 639.1224 655.8660 683.2395 689.9703 714.9020 737.6083 747.9613 756.4339 766.8465 771.9242 798.8884 822.9123 859.5508 864.7570 874.3136 884.2661 913.6790 927.0605 937.8552 954.1338 963.7497 980.8773 1001.5146 1014.6612 1019.2978 1023.7868 1029.6466 1035.6039 1057.6169 1060.5698 1067.1562 1075.5936 1084.1454 1108.9179 1120.6526 1128.2113 1138.6273 1155.9098 1180.5588 1192.4166 1209.1670 1217.5206 1237.2223 1253.3438 1278.4243 1291.6674 1292.3579 1298.7757 1313.6406 1322.7224 1327.7448 1336.6134 1346.6202 1348.5067 1367.4874 1373.8693 1384.9423 1389.4413 1402.2504 1404.3065 1427.0289 1458.7959 1470.7200 1471.3409 1474.6396 1478.2951 1480.3890 1485.1437 1487.2642 1495.8658 1504.6783 1526.0400 1556.7196 1601.5636 1615.9334 1640.2984 1684.6131 2996.3820 3000.8177 3004.3411 3005.7415 3014.2979 3015.2959 3032.1293 3035.6231 3038.4976 3048.8044 3053.3495 3063.1198 3073.3475 3073.6873 3081.7747 3087.4472 3139.1114 3171.6970 3180.1527 3189.0052 3196.5003 3200.6440 3239.3840 4.4197 6.0173 6.0577 5.5667 6.0937 5.5065 6.5596 4.6431 5.1715 5.3872 3.4690 2.4234 2.0559 2.1234 2.8156 5.1655 2.5270 3.7025 4.0892 1.3560 4.4687 4.9971 9.3930 5.2622 2.2784 3.1860 4.1343 6.8452 2.9914 3.7878 6.0431 5.9948 9.2680 4.0992 2.9091 4.7684 8.4568 6.8410 8.5615 11.7628 3.4554 8.2774 1.6910 1.1854 1.5127 2.5376 2.3171 1.4525 4.3139 1.4960 4.7407 1.2498 1.8838 1.7125 1.9199 1.9549 4.7394 1.4046 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6022,1.3979,2.647;1.131,-3.6278,.0773;.0319,-1.2654,.21;-1.3631,-3.014,.6294;-1.9986,1.5206,-.8741;-2.7549,1.754,.2014;2.9172,.73,.3661;2.0741,1.2006,1.5573;3.8206,-.4733,.6862;1.2231,2.4375,1.26;3.0566,-1.7706,1.003;.3484,2.8587,2.4448;2.4898,-2.4237,-.2603;-.561,4.0475,2.1305;-.2644,-2.5886,.3641;-.9667,-.3148,.2379;-1.1098,.5243,-.8865;-.2551,.3923,-2.0879;-.0705,-.8445,-2.7185;.4006,1.5252,-2.5855;-1.7255,-.0872,1.3575;.7626,-.9452,-3.8294;1.2385,1.4191,-3.6929;1.4235,.184,-4.315;-2.6093,.9893,1.2648;3.5485,1.5606,.0289;2.255,.4928,-.4741;2.7377,1.4127,2.406;1.4083,.3939,1.8817;4.45,-.2213,1.5473;4.5033,-.6546,-.1524;.5839,2.2371,.3931;1.8741,3.2732,.9723;3.7181,-2.4852,1.5006;2.2479,-1.5543,1.7039;-.2635,2.0046,2.7578;.9921,3.1027,3.2989;2.1004,-1.7001,-.9741;3.2455,-3.0232,-.7724;-1.2356,3.8154,1.3012;.026,4.9274,1.8459;-1.176,4.3212,2.9932;-.5884,-1.7228,-2.3529;.2706,2.4788,-2.0888;-1.6207,-.6808,2.254;.8958,-1.9055,-4.314;1.7522,2.2985,-4.064;2.0787,.1016,-5.1747; Gaussian 16 29-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6022,1.3979,2.647;1.131,-3.6278,.0773;.0319,-1.2654,.21;-1.3631,-3.014,.6294;-1.9986,1.5206,-.8741;-2.7549,1.754,.2014;2.9172,.73,.3661;2.0741,1.2006,1.5573;3.8206,-.4733,.6862;1.2231,2.4375,1.26;3.0566,-1.7706,1.003;.3484,2.8587,2.4448;2.4898,-2.4237,-.2603;-.561,4.0475,2.1305;-.2644,-2.5886,.3641;-.9667,-.3148,.2379;-1.1098,.5243,-.8865;-.2551,.3923,-2.0879;-.0705,-.8445,-2.7185;.4006,1.5252,-2.5855;-1.7255,-.0872,1.3575;.7626,-.9452,-3.8294;1.2385,1.4191,-3.6929;1.4235,.184,-4.315;-2.6093,.9893,1.2648;3.5485,1.5606,.0289;2.255,.4928,-.4741;2.7377,1.4127,2.406;1.4083,.3939,1.8817;4.45,-.2213,1.5473;4.5033,-.6546,-.1524;.5839,2.2371,.3931;1.8741,3.2732,.9723;3.7181,-2.4852,1.5006;2.2479,-1.5543,1.7039;-.2635,2.0046,2.7578;.9921,3.1027,3.2989;2.1004,-1.7001,-.9741;3.2455,-3.0232,-.7724;-1.2356,3.8154,1.3012;.026,4.9274,1.8459;-1.176,4.3212,2.9932;-.5884,-1.7228,-2.3529;.2706,2.4788,-2.0888;-1.6207,-.6808,2.254;.8958,-1.9055,-4.314;1.7522,2.2985,-4.064;2.0787,.1016,-5.1747; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CO #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 pyridate CONF419 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 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 729 A 704 A 704 1115 729 100 100 2646.6769213390 48 48 48 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 -0.0657027021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.366414 0.000000 5.122419 2.608948 0.000000 5.343161 2.627193 2.275984 0.000000 3.871006 6.099663 3.613875 4.819508 0.000000 2.612648 6.639188 4.108874 4.985400 1.335283 0.000000 6.939105 4.718489 3.511467 5.692824 5.131127 5.766123 0.000000 5.783313 5.137387 3.473660 5.517090 4.754037 5.046154 1.533344 0.000000 7.902142 4.189918 3.899730 5.773162 6.346142 6.959357 1.538345 2.571156 0.000000 5.127178 6.180169 4.028915 6.066713 3.971666 4.172768 2.566026 1.530527 3.943198 0.000000 7.555270 2.830931 3.167453 4.606516 6.317502 6.843874 2.584141 3.178096 1.538448 4.597335 0.000000 4.216948 6.949284 4.701360 6.380813 4.279492 3.985476 3.930768 2.552463 5.123561 1.531734 5.553712 0.000000 7.756943 1.846699 2.757559 3.998184 6.006713 6.721097 3.243576 4.075763 2.543794 5.248512 1.530936 6.309314 0.000000 4.066519 8.123357 5.680384 7.263789 4.180854 3.714191 5.120228 3.921389 6.459249 2.555961 6.943244 1.529378 7.543226 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1.083937 2.154555 7.009482 4.530236 4.049805 6.604324 6.252796 6.716702 5.620521 4.608012 5.131201 7.596926 6.953997 7.119454 7.445551 5.065269 6.433120 6.325568 6.694593 7.903767 4.957520 2.475699 7.756924 4.297661 0.000000 9.753640 6.510770 5.920539 7.432463 6.093793 7.415995 5.639067 6.821139 6.141293 6.898860 6.528788 8.285715 5.540499 8.712362 6.588328 6.224550 5.360408 3.880704 3.398124 3.398063 7.561626 2.153600 2.153585 1.084084 8.014582 5.600620 4.720179 7.721482 7.094257 7.135332 5.627993 6.147770 6.920070 7.344313 7.077146 8.487236 9.054811 4.570699 5.523203 8.167895 8.763072 9.752616 4.290040 4.294618 8.335735 2.483700 2.483320 0.000000 C19H23ClN2O2S 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4349,-1.2939,-.9784;2.7954,-2.5953,-.4375;.6523,-1.1077,-.409;.5958,-2.8705,-1.8475;-1.6932,1.3642,-1.6124;-2.856,.7128,-1.5317;1.1955,.6687,2.5709;-.2206,.1021,2.728;2.3013,-.2968,3.0307;-1.3253,1.0847,2.3323;2.4254,-1.5692,2.1748;-2.7288,.4816,2.445;3.1076,-1.2917,.8327;-3.8328,1.4317,1.9789;1.1668,-2.2239,-1.0023;-.5436,-.5724,-.8391;-.5468,.7692,-1.2739;.6826,1.5928,-1.3128;1.8503,1.1302,-1.9323;.6811,2.8491,-.694;-1.7273,-1.2577,-.7383;3.0012,1.9136,-1.9281;1.8362,3.6269,-.686;2.9989,3.1599,-1.3;-2.8635,-.5334,-1.1029;1.274,1.5932,3.1553;1.3556,.9569,1.5259;-.3694,-.21,3.7702;-.328,-.8012,2.1183;2.1014,-.5927,4.0668;3.2656,.2251,3.0395;-1.1588,1.421,1.303;-1.2631,1.9829,2.9605;3.0015,-2.3288,2.7106;1.433,-1.9921,2.0064;-2.7688,-.4413,1.8544;-2.9115,.1864,3.4856;2.8072,-.3429,.3919;4.1951,-1.283,.9326;-3.6891,1.7146,.9319;-3.8381,2.3509,2.5744;-4.8216,.9714,2.0665;1.856,.1683,-2.4303;-.2171,3.2006,-.2011;-1.7748,-2.2733,-.3733;3.8989,1.5496,-2.4142;1.8302,4.5926,-.1938;3.8987,3.7644,-1.2903; 0.2283556 0.1527575 0.1447535 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= 704 RedAO= T EigKep= 1.25D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.44D-07 NBFU= 702 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= 723 721 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.58931872150 -1856.58931872 1 1.850606728886e+03 -9.653703622345e+03 3.299886965454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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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0.34667 0.35164 0.35592 0.36008 0.36448 0.36836 0.37011 0.37581 0.37769 0.38040 0.38339 0.39088 0.39534 0.39977 0.40438 0.40756 0.41309 0.42241 0.42830 0.43026 0.43718 0.44443 0.45047 0.45777 0.45892 0.47024 0.48114 0.48180 0.48555 0.49251 0.50065 0.50256 0.50831 0.51632 0.51895 0.52532 0.53398 0.53807 0.54510 0.55073 0.55424 0.56392 0.56565 0.57379 0.57545 0.58316 0.58847 0.59003 0.59470 0.60005 0.60487 0.60705 0.61129 0.61833 0.62694 0.62965 0.63809 0.64328 0.64848 0.65254 0.65976 0.66177 0.67619 0.67786 0.68173 0.68306 0.68677 0.69160 0.69560 0.69917 0.70087 0.70323 0.70484 0.71320 0.71659 0.72154 0.72500 0.72929 0.73180 0.73372 0.74006 0.74232 0.74830 0.75585 0.76173 0.76347 0.76640 0.76844 0.77484 0.77663 0.78161 0.78726 0.79196 0.79592 0.80208 0.80326 0.81470 0.81979 0.82448 0.83434 0.83566 0.84207 0.84865 0.84924 0.85324 0.85531 0.86194 0.86762 0.87154 0.87752 0.88284 0.88747 0.88875 0.89437 0.90620 0.91714 0.92544 0.92890 0.93187 0.93670 0.94578 0.95312 0.95846 0.96736 0.97004 0.97481 0.98097 0.98947 0.99205 1.00140 1.01500 1.02132 1.02458 1.03568 1.04124 1.04747 1.05525 1.06013 1.06329 1.07996 1.08422 1.08940 1.10119 1.10576 1.11274 1.12586 1.13495 1.13914 1.14416 1.15728 1.16149 1.16848 1.17890 1.18513 1.19227 1.19599 1.20861 1.21519 1.22425 1.23045 1.24536 1.25954 1.27275 1.28400 1.29278 1.29568 1.31277 1.31681 1.32885 1.33556 1.34669 1.35417 1.36595 1.37019 1.39692 1.41399 1.42270 1.43201 1.44799 1.47533 1.48909 1.49281 1.50072 1.50461 1.51152 1.52143 1.52862 1.54197 1.54688 1.55759 1.56730 1.57128 1.57554 1.57641 1.58029 1.59105 1.59608 1.59927 1.60279 1.60965 1.61215 1.61808 1.62015 1.62399 1.63405 1.63624 1.64356 1.65799 1.66069 1.66436 1.66637 1.67420 1.67842 1.68255 1.69534 1.70142 1.71062 1.71565 1.72134 1.73622 1.73838 1.74568 1.74797 1.75483 1.75993 1.76615 1.76956 1.77353 1.77584 1.78280 1.78829 1.79447 1.79807 1.81222 1.82213 1.82548 1.83506 1.83735 1.84223 1.85650 1.85831 1.86859 1.87576 1.88236 1.88884 1.89546 1.91129 1.91614 1.92189 1.93131 1.94447 1.94835 1.96064 1.97034 1.97818 1.98624 2.00039 2.00281 2.00817 2.01973 2.02194 2.03746 2.04025 2.04945 2.06158 2.07905 2.08257 2.09247 2.09664 2.11389 2.11482 2.12103 2.13185 2.14140 2.14933 2.15756 2.17902 2.19260 2.21492 2.22422 2.23121 2.24466 2.26589 2.27186 2.27821 2.29457 2.30134 2.30286 2.31261 2.33130 2.35202 2.35478 2.36282 2.36725 2.37294 2.38822 2.40624 2.41778 2.42022 2.44212 2.44830 2.44889 2.45826 2.46402 2.47056 2.49136 2.49926 2.50612 2.52456 2.55396 2.56326 2.57138 2.57547 2.58974 2.59720 2.60523 2.61195 2.61629 2.62465 2.63271 2.64677 2.64928 2.66217 2.66520 2.67457 2.68684 2.69317 2.69804 2.70484 2.71256 2.72227 2.73939 2.74418 2.75254 2.75463 2.76036 2.76904 2.77266 2.78048 2.78352 2.79399 2.80240 2.80735 2.80968 2.81713 2.82144 2.82657 2.82923 2.85084 2.85446 2.85961 2.86606 2.87822 2.88945 2.89457 2.89957 2.90425 2.90813 2.91940 2.93273 2.93649 2.94585 2.95576 2.96959 2.97802 2.99176 2.99860 3.01157 3.03270 3.03610 3.05923 3.06849 3.07974 3.09214 3.11264 3.12816 3.14439 3.15615 3.17787 3.18943 3.20560 3.21459 3.23723 3.25083 3.26505 3.28461 3.31597 3.32651 3.36143 3.37660 3.39078 3.40799 3.42754 3.45317 3.51022 3.54075 3.55320 3.56294 3.59289 3.62996 3.66406 3.71720 3.73806 3.76030 3.79342 3.80990 3.82456 3.82752 3.86242 3.86694 3.87684 3.89595 3.90878 3.92859 3.99104 4.02334 4.03459 4.05000 4.06392 4.07964 4.09000 4.11654 4.16232 4.17092 4.18026 4.22544 4.23447 4.29171 4.35021 4.40875 4.42341 4.58902 4.60863 4.84586 5.07376 5.16021 5.21352 5.39115 5.55016 5.67353 5.89775 7.97709 9.79603 17.33073 17.48332 17.51709 23.63077 23.74840 23.80594 23.85346 23.89765 23.90301 23.92568 23.93060 23.93912 23.95648 23.96724 23.97918 23.99010 24.00441 24.02281 24.07912 24.09918 24.10892 24.19070 25.94554 26.09819 26.74099 35.56247 35.60641 49.94121 49.96610 189.15030 215.79124 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 45 46 47 48 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.477189 0.269857 0.239732 -0.286619 -0.052420 0.043982 -0.034204 -0.354000 -0.799165 0.066791 -0.148258 -0.254914 -0.355691 -0.786203 -0.196996 -0.106782 -0.529705 1.330238 -0.748825 -0.584916 0.239994 -0.285169 -0.496072 -0.289430 -0.209136 0.146585 0.179203 0.140447 0.131456 0.155754 0.162576 0.144855 0.138660 0.167406 0.156188 0.141332 0.138814 0.260615 0.227496 0.154341 0.145957 0.154203 0.200676 0.179476 0.219308 0.168495 0.167916 0.168962 -0.00000 6.7846 0.2765 5.6708 8.8468 -165.3450 -173.4296 -173.6788 13.5406 -6.4330 -2.6884 5.4728 -2.6118 -2.8610 13.5406 -6.4330 -2.6884 121.8577 38.4420 28.8811 12.3412 -17.5623 24.6886 21.4066 -10.3933 47.4665 -26.8323 -6042.2998 -3338.4323 -3054.9437 145.6591 -83.4214 181.1025 -7.9445 0.2234 34.8462 -1533.1852 -1544.5201 -1174.2585 -26.1581 8.3534 13.7735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-04-29T00:00:00.000 0 Wavefunction pyridate CONF419 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5893187 RMSD=6.642e-09 Dipole=3.3940212,-0.7335989,-0.2386888 Quadrupole=-2.9359289,-7.6630981,10.599027,1.4256972,-5.7739246,3.928212 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -3.6022151012 1.3978752789 2.6470244101 0 1.1309917942 -3.6277898918 0.0772967124 0 0.0319460241 -1.2653536317 0.20996513 0 -1.3631300475 -3.0140490419 0.6294034592 0 -1.9986243336 1.5206364297 -0.8740706666 0 -2.7548901512 1.7539705663 0.2013822224 0 2.9171895872 0.729986269 0.3661342005 0 2.074074981 1.2005588633 1.5572940884 0 3.8205770043 -0.4733119975 0.6862429905 0 1.2230708891 2.4374577044 1.2599983947 0 3.0566218192 -1.7705718869 1.0029648562 0 0.3484326212 2.8587433514 2.444791484 0 2.4898305408 -2.4236906204 -0.2603431779 0 -0.5609747545 4.0475267922 2.1305133894 0 -0.2644007372 -2.5886001828 0.3641102867 0 -0.9667408259 -0.3147981123 0.2379135504 0 -1.1097915033 0.5242567134 -0.8865389962 0 -0.255108766 0.3922651417 -2.0879015483 0 -0.0704913874 -0.8444671574 -2.7184995386 0 0.4005994721 1.5251736401 -2.5855161065 0 -1.7254582383 -0.0871544576 1.3575483127 0 0.7625751195 -0.9452442564 -3.8294097552 0 1.2384683592 1.4191332499 -3.6928728305 0 1.4235171375 0.18400782 -4.315005847 0 -2.6093249368 0.9892846274 1.2647998613 0 3.5485259612 1.5606317539 0.0289054492 0 2.255032705 0.492750953 -0.4740922032 0 2.7376640993 1.4126852293 2.4060412428 0 1.4083465901 0.3938551801 1.8817306437 0 4.4500381217 -0.2212538504 1.5473012041 0 4.5032918545 -0.6546400553 -0.1523788344 0 0.5839368627 2.2370928297 0.3930508352 0 1.8741394233 3.2732367729 0.9723049365 0 3.718089842 -2.4852116422 1.5006009607 0 2.2479064168 -1.5542620698 1.7039044723 0 -0.2634793205 2.0046021708 2.7578397368 0 0.9921421665 3.102716631 3.2988784596 0 2.1004056121 -1.7000742009 -0.9741462937 0 3.245473449 -3.023241857 -0.7724499906 0 -1.2356257551 3.8153589028 1.3011680735 0 0.0259874552 4.9273619204 1.8459090115 0 -1.1760224669 4.3211559287 2.9932041465 0 -0.5883585072 -1.7228315947 -2.3529227501 0 0.270576152 2.4788125559 -2.0887934203 0 -1.6206955733 -0.6807706378 2.2540392234 0 0.8957716452 -1.9055394467 -4.3139947499 0 1.7521910539 2.2984980944 -4.0639873602 0 2.0787399445 0.1015692202 -5.1747293726 Gaussian 16 29-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6022,1.3979,2.647;1.131,-3.6278,.0773;.0319,-1.2654,.21;-1.3631,-3.014,.6294;-1.9986,1.5206,-.8741;-2.7549,1.754,.2014;2.9172,.73,.3661;2.0741,1.2006,1.5573;3.8206,-.4733,.6862;1.2231,2.4375,1.26;3.0566,-1.7706,1.003;.3484,2.8587,2.4448;2.4898,-2.4237,-.2603;-.561,4.0475,2.1305;-.2644,-2.5886,.3641;-.9667,-.3148,.2379;-1.1098,.5243,-.8865;-.2551,.3923,-2.0879;-.0705,-.8445,-2.7185;.4006,1.5252,-2.5855;-1.7255,-.0872,1.3575;.7626,-.9452,-3.8294;1.2385,1.4191,-3.6929;1.4235,.184,-4.315;-2.6093,.9893,1.2648;3.5485,1.5606,.0289;2.255,.4928,-.4741;2.7377,1.4127,2.406;1.4083,.3939,1.8817;4.45,-.2213,1.5473;4.5033,-.6546,-.1524;.5839,2.2371,.3931;1.8741,3.2732,.9723;3.7181,-2.4852,1.5006;2.2479,-1.5543,1.7039;-.2635,2.0046,2.7578;.9921,3.1027,3.2989;2.1004,-1.7001,-.9741;3.2455,-3.0232,-.7724;-1.2356,3.8154,1.3012;.026,4.9274,1.8459;-1.176,4.3212,2.9932;-.5884,-1.7228,-2.3529;.2706,2.4788,-2.0888;-1.6207,-.6808,2.254;.8958,-1.9055,-4.314;1.7522,2.2985,-4.064;2.0787,.1016,-5.1747; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CO #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 pyridate CONF419 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 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 729 A 704 A 704 1115 729 100 100 2646.6769213390 48 48 48 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 -0.0657027021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.366414 0.000000 5.122419 2.608948 0.000000 5.343161 2.627193 2.275984 0.000000 3.871006 6.099663 3.613875 4.819508 0.000000 2.612648 6.639188 4.108874 4.985400 1.335283 0.000000 6.939105 4.718489 3.511467 5.692824 5.131127 5.766123 0.000000 5.783313 5.137387 3.473660 5.517090 4.754037 5.046154 1.533344 0.000000 7.902142 4.189918 3.899730 5.773162 6.346142 6.959357 1.538345 2.571156 0.000000 5.127178 6.180169 4.028915 6.066713 3.971666 4.172768 2.566026 1.530527 3.943198 0.000000 7.555270 2.830931 3.167453 4.606516 6.317502 6.843874 2.584141 3.178096 1.538448 4.597335 0.000000 4.216948 6.949284 4.701360 6.380813 4.279492 3.985476 3.930768 2.552463 5.123561 1.531734 5.553712 0.000000 7.756943 1.846699 2.757559 3.998184 6.006713 6.721097 3.243576 4.075763 2.543794 5.248512 1.530936 6.309314 0.000000 4.066519 8.123357 5.680384 7.263789 4.180854 3.714191 5.120228 3.921389 6.459249 2.555961 6.943244 1.529378 7.543226 0.000000 5.678441 1.763320 1.364758 1.207722 4.628871 5.008686 4.597340 4.609759 4.611427 5.317560 3.479439 5.863305 2.828945 6.873596 0.000000 3.960150 3.924563 1.379026 2.756147 2.381200 2.734706 4.024044 3.644672 4.810877 3.662628 4.346496 4.083057 4.079654 4.772469 2.383146 0.000000 4.411514 4.815556 2.389266 3.857703 1.335272 2.324246 4.222332 4.070222 5.270419 3.702730 5.118150 4.321343 4.694656 4.670893 3.459579 1.410273 0.000000 5.885057 4.771813 2.847857 4.496046 2.405505 3.652940 4.024900 4.400669 5.005628 4.192405 5.019848 5.195487 4.336389 5.590127 3.859794 2.532938 1.480262 0.000000 6.803677 4.123945 2.960328 4.193621 3.565576 4.741686 4.573850 5.202279 5.183671 5.317215 4.948313 6.367797 3.884807 6.905440 3.547123 3.134357 2.511898 1.400444 0.000000 6.589250 5.846117 3.967072 5.835323 2.947090 4.216191 3.959519 4.479818 5.137567 4.036918 5.549197 5.204337 5.036352 5.433951 5.105454 3.636876 2.483876 1.400377 2.419671 0.000000 2.718507 4.725934 2.406984 3.037793 2.764007 2.405450 4.817136 4.016784 5.599846 3.882912 5.082117 3.763168 5.083860 4.364526 3.062489 1.371516 2.405992 3.776625 4.463922 4.761038 0.000000 8.153883 4.753329 4.117382 5.355333 4.736963 5.992129 5.005132 5.944837 5.474049 6.128361 5.412547 7.348975 4.231720 7.886712 4.619622 4.464428 3.784928 2.420220 1.392220 2.789491 5.816456 0.000000 7.976651 6.300568 4.888181 6.715913 4.293567 5.587866 4.446186 5.320739 5.424508 5.056496 5.960771 6.366755 5.302402 6.637641 5.897428 4.829135 3.767046 2.420984 2.790460 1.392662 6.046529 2.415657 0.000000 8.671870 5.823031 4.951008 6.514611 5.033653 6.349932 4.943908 5.995040 5.584842 6.016551 5.896459 7.348801 4.937348 7.772368 5.694783 5.166354 4.276425 2.796632 2.416331 2.415827 6.493647 1.395657 1.395288 0.000000 1.750235 6.059498 3.629378 4.240685 2.286932 1.317874 5.605105 4.697278 6.619483 4.096887 6.307798 3.692639 6.322646 3.781275 4.371633 2.335211 2.663289 4.139973 5.067050 4.916478 1.395902 6.408048 6.290374 6.931560 0.000000 7.616701 5.724206 4.515009 6.738892 5.620306 6.308739 1.096486 2.153980 2.154769 2.773473 3.505379 4.214522 4.132714 5.243033 5.645077 4.893726 4.859221 4.507060 5.141014 4.092175 5.682904 5.378432 4.382696 5.027954 6.306584 0.000000 6.698356 4.306548 2.915644 5.158144 4.394329 5.210208 1.095770 2.158765 2.174991 2.802481 2.819020 4.213422 2.933675 5.229751 4.067536 3.396897 3.390154 2.985848 3.497653 2.993815 4.419899 3.943782 3.500305 3.941999 5.189631 1.751143 0.000000 6.344475 5.780211 4.394946 6.290384 5.762223 5.928334 2.158594 1.098053 2.772615 2.158139 3.493348 2.793029 4.678548 4.230759 5.402977 4.626834 5.141333 5.494858 6.264295 5.512728 4.823724 6.952816 6.280476 6.957665 5.483794 2.515981 3.061761 0.000000 5.167152 4.416620 2.728049 4.567627 4.524547 4.691058 2.164861 1.095091 2.828432 2.144106 2.858983 2.741556 3.700899 4.158057 3.741162 2.974116 3.744508 4.304076 4.988238 4.717174 3.213545 5.901469 5.670649 6.200307 4.108141 3.061813 2.505306 1.754993 0.000000 8.286721 4.978099 4.732668 6.514228 7.105102 7.591047 2.156302 2.768908 1.095982 4.191015 2.153671 5.207210 3.458427 6.608546 5.406496 5.573575 6.114824 5.977417 6.246650 6.043852 6.179866 6.559769 6.361169 6.609895 7.167972 2.508658 3.068205 2.517820 3.121232 0.000000 8.817524 4.501642 4.527383 6.371256 6.894025 7.655570 2.168356 3.502262 1.096479 4.723953 2.161707 6.029263 2.682391 7.277964 5.170866 5.494459 5.782343 5.242579 5.247905 5.244409 6.434225 5.253377 5.243539 5.245551 7.436411 2.419064 2.544538 3.733201 3.849108 1.754871 0.000000 4.827893 5.898798 3.550401 5.605482 2.964545 3.379040 2.777798 2.156473 4.231796 1.095553 4.748425 2.156746 5.077623 2.758128 4.899778 2.990120 2.727613 3.203515 4.427870 3.067948 3.415507 5.290402 4.218085 5.204407 3.537498 3.062514 2.566559 3.061098 2.508654 4.724669 4.901118 0.000000 6.025954 6.998391 4.957181 7.080075 4.634545 4.932586 2.814875 2.162910 4.231676 1.097809 5.180657 2.160510 5.861184 2.805486 6.269321 4.635076 4.462739 4.711535 5.861665 4.229082 4.939407 6.487497 5.060204 6.140200 5.040183 2.574216 3.157253 2.502584 3.055300 4.379194 4.858557 1.753212 0.000000 8.365376 3.166126 4.091632 5.182417 7.373378 7.845897 3.502278 4.036199 2.172883 5.524100 1.093568 6.387796 2.147866 7.834785 4.142769 5.315328 6.169585 6.078119 5.903067 6.617045 5.950072 6.286142 6.954466 6.797873 7.222458 4.308537 3.861115 4.120031 3.710687 2.379797 2.588412 5.774924 6.069512 0.000000 6.620311 2.862319 2.688085 4.040435 5.842429 6.183037 2.730450 2.764191 2.162725 4.145017 1.091846 4.861227 2.161643 6.281071 3.029289 3.744243 4.722793 4.942858 5.043455 5.594157 4.249705 5.761482 6.243817 6.318899 5.500467 3.768262 2.988977 3.087982 2.128766 2.578918 3.056447 4.342983 4.896906 1.751981 0.000000 3.395225 6.391690 4.155906 5.561145 4.054100 3.578466 4.178703 2.748082 5.206831 2.154234 5.324903 1.096354 6.024942 2.157680 5.179522 3.496316 4.023576 5.106947 6.176142 5.405766 2.910952 7.290147 6.649084 7.495710 2.960241 4.709095 4.367377 3.079122 2.481345 5.351363 6.185713 2.522775 3.060553 6.131229 4.481445 0.000000 4.943634 7.463082 5.435384 7.077304 5.372259 5.045181 4.235168 2.796766 5.254892 2.157065 5.769076 1.096973 6.741833 2.160999 6.525554 4.988601 5.346429 6.157888 7.274496 6.120839 4.618376 8.200682 7.195812 8.165548 4.644850 4.427849 4.758374 2.588477 3.085363 5.106256 6.193309 3.059374 2.493981 6.472213 5.080191 1.753614 0.000000 7.431692 2.400288 2.422731 4.036580 5.213927 6.073400 2.892867 3.850007 2.687160 4.783335 2.197337 5.961658 1.088479 7.053848 2.858797 3.577075 3.906493 3.341674 2.913353 3.985985 4.761885 3.242235 4.226567 3.894777 5.867460 3.706126 2.254428 4.639077 3.608257 3.750384 2.746288 4.435109 5.345436 3.059039 2.686070 5.765440 6.523326 0.000000 8.839113 2.357664 3.792370 4.817105 6.939576 7.731395 3.935844 4.963907 2.993438 6.167674 2.181042 7.303509 1.092113 8.538853 3.714822 5.108743 5.618371 5.064600 4.419252 5.662914 6.153671 4.452849 5.682573 5.114262 7.384404 4.663251 3.664996 5.480705 4.700666 3.831887 2.752611 6.009433 6.676104 2.383192 3.047191 7.074950 7.692892 1.761430 0.000000 3.640920 7.905644 5.348935 6.863551 3.252627 2.786937 5.257346 4.225742 6.658530 2.818776 7.050882 2.175369 7.432569 1.094015 6.544620 4.273290 3.953891 4.915768 6.263325 4.798801 3.933538 7.278666 6.066587 7.197163 3.142462 5.439720 5.135754 4.772905 4.362835 6.977220 7.418144 2.574181 3.173750 8.017248 6.413269 2.519087 3.075980 6.835654 8.434845 0.000000 5.124736 8.805660 6.405160 8.153253 4.806571 4.528594 5.307235 4.262279 6.701568 2.824168 7.399839 2.177571 8.033978 1.095278 7.666142 5.572378 5.305054 6.010073 7.359154 5.599352 5.333988 8.199958 6.667524 7.899960 4.773993 5.200447 5.478761 4.474359 4.739713 6.794824 7.429546 3.107998 2.629635 8.288372 6.853360 3.075375 2.524659 7.495254 8.968444 1.767756 0.000000 3.814685 8.775567 6.357255 7.708943 4.845142 4.108228 6.045857 4.728964 7.298972 3.508272 7.680200 2.182515 8.337686 1.094254 7.449021 5.396989 5.428926 6.488598 7.780066 6.436255 4.733968 8.834093 7.678224 8.791105 4.017848 6.223256 6.200884 4.911304 4.830945 7.374054 8.179722 3.768497 3.806003 8.515095 6.921425 2.500910 2.505787 7.920231 9.363224 1.767023 1.768785 0.000000 6.619790 3.534261 2.676277 3.340925 3.833528 4.827679 5.069364 5.560985 5.498776 5.800214 4.954810 6.699736 3.787524 7.307461 2.869978 2.972905 2.733419 2.157528 1.083216 3.403186 4.211417 2.147016 3.873591 3.396093 4.952555 5.793794 4.064933 6.598608 5.138043 6.546138 5.648746 4.959400 6.487044 5.828925 4.952844 6.333972 7.597813 3.021754 4.345944 6.666550 7.888769 8.090501 0.000000 6.212480 6.536272 4.400002 6.342643 2.746438 3.863127 4.011188 4.263859 5.386870 3.481862 5.947965 4.550143 5.683560 4.577651 5.655228 3.840414 2.677895 2.151749 3.399565 1.083082 4.737680 3.872463 2.152395 3.398739 4.664666 4.009072 3.238791 5.237050 4.626730 6.162747 5.611070 2.513200 3.545821 7.029270 5.878782 4.898974 5.471464 4.696148 6.391821 3.942948 4.640808 5.595853 4.296667 0.000000 2.898556 4.582021 2.692805 2.854815 3.843708 3.380497 5.113396 4.204305 5.666434 4.335721 4.962877 4.054875 5.124092 4.847171 3.008518 2.150896 3.402403 4.676396 5.211149 5.689738 1.080302 6.538981 6.924607 7.291600 2.178317 6.057719 4.882737 4.837454 3.235511 6.128984 6.579875 4.103366 5.430551 5.685623 4.003963 3.050750 4.715229 5.030582 6.190833 4.612095 5.859120 5.075763 4.834843 5.693862 0.000000 8.921896 4.722808 4.649973 5.546947 5.652370 6.863525 5.738966 6.745982 5.967256 7.073765 5.740867 8.287289 4.386524 8.893413 4.867981 5.169070 4.655496 3.399989 2.145960 3.873322 6.507209 1.083850 3.399512 2.155162 7.196434 6.157291 4.726969 7.717646 6.628496 7.058641 5.647831 6.278130 7.464710 6.489301 6.177926 8.163572 9.113054 3.556395 4.394644 8.294672 9.240643 9.821366 2.466136 4.956302 7.139449 0.000000 8.632408 7.256515 5.824685 7.743145 4.984903 6.229259 4.841841 5.736539 5.875869 5.352019 6.628188 6.681962 6.108264 6.839713 6.896261 5.720862 4.629801 3.401160 3.874370 2.147256 6.868656 3.399446 1.083937 2.154555 7.009482 4.530236 4.049805 6.604324 6.252796 6.716702 5.620521 4.608012 5.131201 7.596926 6.953997 7.119454 7.445551 5.065269 6.433120 6.325568 6.694593 7.903767 4.957520 2.475699 7.756924 4.297661 0.000000 9.753640 6.510770 5.920539 7.432463 6.093793 7.415995 5.639067 6.821139 6.141293 6.898860 6.528788 8.285715 5.540499 8.712362 6.588328 6.224550 5.360408 3.880704 3.398124 3.398063 7.561626 2.153600 2.153585 1.084084 8.014582 5.600620 4.720179 7.721482 7.094257 7.135332 5.627993 6.147770 6.920070 7.344313 7.077146 8.487236 9.054811 4.570699 5.523203 8.167895 8.763072 9.752616 4.290040 4.294618 8.335735 2.483700 2.483320 0.000000 C19H23ClN2O2S 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4349,-1.2939,-.9784;2.7954,-2.5953,-.4375;.6523,-1.1077,-.409;.5958,-2.8705,-1.8475;-1.6932,1.3642,-1.6124;-2.856,.7128,-1.5317;1.1955,.6687,2.5709;-.2206,.1021,2.728;2.3013,-.2968,3.0307;-1.3253,1.0847,2.3323;2.4254,-1.5692,2.1748;-2.7288,.4816,2.445;3.1076,-1.2917,.8327;-3.8328,1.4317,1.9789;1.1668,-2.2239,-1.0023;-.5436,-.5724,-.8391;-.5468,.7692,-1.2739;.6826,1.5928,-1.3128;1.8503,1.1302,-1.9323;.6811,2.8491,-.694;-1.7273,-1.2577,-.7383;3.0012,1.9136,-1.9281;1.8362,3.6269,-.686;2.9989,3.1599,-1.3;-2.8635,-.5334,-1.1029;1.274,1.5932,3.1553;1.3556,.9569,1.5259;-.3694,-.21,3.7702;-.328,-.8012,2.1183;2.1014,-.5927,4.0668;3.2656,.2251,3.0395;-1.1588,1.421,1.303;-1.2631,1.9829,2.9605;3.0015,-2.3288,2.7106;1.433,-1.9921,2.0064;-2.7688,-.4413,1.8544;-2.9115,.1864,3.4856;2.8072,-.3429,.3919;4.1951,-1.283,.9326;-3.6891,1.7146,.9319;-3.8381,2.3509,2.5744;-4.8216,.9714,2.0665;1.856,.1683,-2.4303;-.2171,3.2006,-.2011;-1.7748,-2.2733,-.3733;3.8989,1.5496,-2.4142;1.8302,4.5926,-.1938;3.8987,3.7644,-1.2903; 0.2283556 0.1527575 0.1447535 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= 704 RedAO= T EigKep= 1.25D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.44D-07 NBFU= 702 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= 723 721 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.58931872150 -1856.58931872145 0.000000000045 -1856.58931872 2 1.850606728906e+03 -9.653703622489e+03 3.299886965579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9803 311.50 0.0066 0.000 97 101 0.57186 98 101 0.24222 99 101 -0.25853 100 101 -0.20916 -1856.44304605 2 Singlet-A 4.2421 292.27 0.0466 0.000 97 101 0.15918 99 101 -0.13773 100 101 0.66300 3 Singlet-A 4.4286 279.96 0.0044 0.000 97 101 0.25667 98 101 0.12539 99 101 0.63447 4 Singlet-A 4.4785 276.85 0.0162 0.000 97 102 0.54967 98 102 0.23682 99 102 -0.29118 100 102 -0.18537 5 Singlet-A 4.6036 269.32 0.0139 0.000 97 101 -0.27422 98 101 0.62998 100 102 0.13562 6 Singlet-A 4.6949 264.09 0.3024 0.000 97 102 0.11378 98 101 -0.14473 99 102 -0.11852 100 102 0.65649 7 Singlet-A 4.7834 259.20 0.0064 0.000 97 102 0.28370 98 102 0.12712 99 102 0.59079 100 104 0.19778 8 Singlet-A 5.0089 247.53 0.0307 0.000 97 102 -0.28241 98 102 0.63952 9 Singlet-A 5.2240 237.34 0.0207 0.000 93 102 0.15307 94 102 0.11207 95 101 -0.18308 96 101 0.62257 10 Singlet-A 5.4018 229.52 0.0016 0.000 95 101 0.67277 96 101 0.20911 PT23893S 2023-04-29T11:39:44.000 -101.57330 -88.87780 -19.21032 -19.14562 -14.37199 -14.37173 -10.35341 -10.29136 -10.28571 -10.24805 -10.22386 -10.20362 -10.19884 -10.18450 -10.18345 -10.18114 -10.17998 -10.17963 -10.16515 -10.15859 -10.15347 -10.15237 -10.15037 -10.15005 -10.14700 -9.48812 -7.96420 -7.25275 -7.24302 -7.24240 -5.92812 -5.92347 -5.91878 -1.15288 -1.06782 -1.05022 -0.91062 -0.87741 -0.85540 -0.82873 -0.81987 -0.79946 -0.77576 -0.76187 -0.75627 -0.73919 -0.71480 -0.68963 -0.67702 -0.64251 -0.62025 -0.61251 -0.60724 -0.59959 -0.57136 -0.57038 -0.55629 -0.54132 -0.52402 -0.51703 -0.49966 -0.48663 -0.47730 -0.47389 -0.46783 -0.46217 -0.45798 -0.45139 -0.43877 -0.43545 -0.42849 -0.42749 -0.42336 -0.41869 -0.39677 -0.39344 -0.38793 -0.38304 -0.37700 -0.37050 -0.36833 -0.36159 -0.35832 -0.35295 -0.34491 -0.34187 -0.33616 -0.33429 -0.32815 -0.32050 -0.31856 -0.31414 -0.31310 -0.30929 -0.29994 -0.29748 -0.27382 -0.26838 -0.26412 -0.25772 -0.07805 -0.06356 -0.02524 -0.02136 -0.01412 -0.00280 0.00156 0.00542 0.01256 0.01331 0.02015 0.02530 0.03067 0.03288 0.03472 0.03806 0.04426 0.04859 0.05176 0.05570 0.05695 0.06084 0.06557 0.06758 0.07208 0.07591 0.08111 0.08217 0.08377 0.08663 0.08983 0.09379 0.09590 0.09849 0.10073 0.10123 0.10683 0.10813 0.11381 0.11611 0.11665 0.11990 0.12446 0.12741 0.12992 0.13158 0.13310 0.13606 0.13793 0.14228 0.14381 0.14899 0.15199 0.15274 0.15643 0.15725 0.16284 0.16557 0.16786 0.17023 0.17152 0.17382 0.17589 0.18000 0.18279 0.18671 0.18929 0.19165 0.19236 0.19685 0.20076 0.20231 0.20287 0.20423 0.20725 0.20879 0.21090 0.21310 0.21348 0.21611 0.21673 0.22158 0.22509 0.22683 0.22761 0.23143 0.23413 0.23550 0.23858 0.24051 0.24171 0.24471 0.24699 0.24841 0.24961 0.25345 0.25549 0.25771 0.26015 0.26248 0.26387 0.26870 0.26941 0.27175 0.27552 0.27577 0.28500 0.28646 0.28998 0.29202 0.29452 0.29694 0.30100 0.30362 0.30507 0.30962 0.31167 0.31302 0.31445 0.31920 0.32199 0.32457 0.33164 0.33239 0.33435 0.33640 0.34104 0.34567 0.34667 0.35164 0.35592 0.36008 0.36448 0.36836 0.37011 0.37581 0.37769 0.38040 0.38339 0.39088 0.39534 0.39977 0.40438 0.40756 0.41309 0.42241 0.42830 0.43026 0.43718 0.44443 0.45047 0.45777 0.45892 0.47024 0.48114 0.48180 0.48555 0.49251 0.50065 0.50256 0.50831 0.51632 0.51895 0.52532 0.53398 0.53807 0.54510 0.55073 0.55424 0.56392 0.56565 0.57379 0.57545 0.58316 0.58847 0.59003 0.59470 0.60005 0.60487 0.60705 0.61129 0.61833 0.62694 0.62965 0.63809 0.64328 0.64848 0.65254 0.65976 0.66177 0.67619 0.67786 0.68173 0.68306 0.68677 0.69160 0.69560 0.69917 0.70087 0.70323 0.70484 0.71320 0.71659 0.72154 0.72500 0.72929 0.73180 0.73372 0.74006 0.74232 0.74830 0.75585 0.76173 0.76347 0.76640 0.76844 0.77484 0.77663 0.78161 0.78726 0.79196 0.79592 0.80208 0.80326 0.81470 0.81979 0.82448 0.83434 0.83566 0.84207 0.84865 0.84924 0.85324 0.85531 0.86194 0.86762 0.87154 0.87752 0.88284 0.88747 0.88875 0.89437 0.90620 0.91714 0.92544 0.92890 0.93187 0.93670 0.94578 0.95312 0.95846 0.96736 0.97004 0.97481 0.98097 0.98947 0.99205 1.00140 1.01500 1.02132 1.02458 1.03568 1.04124 1.04747 1.05525 1.06013 1.06329 1.07996 1.08422 1.08940 1.10119 1.10576 1.11274 1.12586 1.13495 1.13914 1.14416 1.15728 1.16149 1.16848 1.17890 1.18513 1.19227 1.19599 1.20861 1.21519 1.22425 1.23045 1.24536 1.25954 1.27275 1.28400 1.29278 1.29568 1.31277 1.31681 1.32885 1.33556 1.34669 1.35417 1.36595 1.37019 1.39692 1.41399 1.42270 1.43201 1.44799 1.47533 1.48909 1.49281 1.50072 1.50461 1.51152 1.52143 1.52862 1.54197 1.54688 1.55759 1.56730 1.57128 1.57554 1.57641 1.58029 1.59105 1.59608 1.59927 1.60279 1.60965 1.61215 1.61808 1.62015 1.62399 1.63405 1.63624 1.64356 1.65799 1.66069 1.66436 1.66637 1.67420 1.67842 1.68255 1.69534 1.70142 1.71062 1.71565 1.72134 1.73622 1.73838 1.74568 1.74797 1.75483 1.75993 1.76615 1.76956 1.77353 1.77584 1.78280 1.78829 1.79447 1.79807 1.81222 1.82213 1.82548 1.83506 1.83735 1.84223 1.85650 1.85831 1.86859 1.87576 1.88236 1.88884 1.89546 1.91129 1.91614 1.92189 1.93131 1.94447 1.94835 1.96064 1.97034 1.97818 1.98624 2.00039 2.00281 2.00817 2.01973 2.02194 2.03746 2.04025 2.04945 2.06158 2.07905 2.08257 2.09247 2.09664 2.11389 2.11482 2.12103 2.13185 2.14140 2.14933 2.15756 2.17902 2.19260 2.21492 2.22422 2.23121 2.24466 2.26589 2.27186 2.27821 2.29457 2.30134 2.30286 2.31261 2.33130 2.35202 2.35478 2.36282 2.36725 2.37294 2.38822 2.40624 2.41778 2.42022 2.44212 2.44830 2.44889 2.45826 2.46402 2.47056 2.49136 2.49926 2.50612 2.52456 2.55396 2.56326 2.57138 2.57547 2.58974 2.59720 2.60523 2.61195 2.61629 2.62465 2.63271 2.64677 2.64928 2.66217 2.66520 2.67457 2.68684 2.69317 2.69804 2.70484 2.71256 2.72227 2.73939 2.74418 2.75254 2.75463 2.76036 2.76904 2.77266 2.78048 2.78352 2.79399 2.80240 2.80735 2.80968 2.81713 2.82144 2.82657 2.82923 2.85084 2.85446 2.85961 2.86606 2.87822 2.88945 2.89457 2.89957 2.90425 2.90813 2.91940 2.93273 2.93649 2.94585 2.95576 2.96959 2.97802 2.99176 2.99860 3.01157 3.03270 3.03610 3.05923 3.06849 3.07974 3.09214 3.11264 3.12816 3.14439 3.15615 3.17787 3.18943 3.20560 3.21459 3.23723 3.25083 3.26505 3.28461 3.31597 3.32651 3.36143 3.37660 3.39078 3.40799 3.42754 3.45317 3.51022 3.54075 3.55320 3.56294 3.59289 3.62996 3.66406 3.71720 3.73806 3.76030 3.79342 3.80990 3.82456 3.82752 3.86242 3.86694 3.87684 3.89595 3.90878 3.92859 3.99104 4.02334 4.03459 4.05000 4.06392 4.07964 4.09000 4.11654 4.16232 4.17092 4.18026 4.22544 4.23447 4.29171 4.35021 4.40875 4.42341 4.58902 4.60863 4.84586 5.07376 5.16021 5.21352 5.39115 5.55016 5.67353 5.89775 7.97709 9.79603 17.33073 17.48332 17.51709 23.63077 23.74840 23.80594 23.85346 23.89765 23.90301 23.92568 23.93060 23.93912 23.95648 23.96724 23.97918 23.99010 24.00441 24.02281 24.07912 24.09918 24.10892 24.19070 25.94554 26.09819 26.74099 35.56247 35.60641 49.94121 49.96610 189.15030 215.79124 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 45 46 47 48 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.477189 0.269857 0.239732 -0.286619 -0.052420 0.043982 -0.034204 -0.354000 -0.799165 0.066791 -0.148258 -0.254914 -0.355691 -0.786203 -0.196996 -0.106782 -0.529705 1.330238 -0.748825 -0.584916 0.239994 -0.285169 -0.496072 -0.289430 -0.209136 0.146585 0.179203 0.140447 0.131456 0.155754 0.162576 0.144855 0.138660 0.167406 0.156188 0.141332 0.138814 0.260615 0.227496 0.154341 0.145957 0.154203 0.200676 0.179476 0.219308 0.168495 0.167916 0.168962 -0.00000 6.7846 0.2765 5.6708 8.8468 -165.3450 -173.4296 -173.6788 13.5406 -6.4330 -2.6884 5.4728 -2.6118 -2.8610 13.5406 -6.4330 -2.6884 121.8577 38.4420 28.8811 12.3412 -17.5623 24.6886 21.4066 -10.3933 47.4665 -26.8323 -6042.2998 -3338.4323 -3054.9437 145.6591 -83.4214 181.1025 -7.9445 0.2234 34.8462 -1533.1852 -1544.5201 -1174.2585 -26.1581 8.3534 13.7735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-04-29T00:00:00.000 0 Electronic spectrum pyridate CONF419 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5893187 RMSD=8.255e-10 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -3.6022151012 1.3978752789 2.6470244101 0 1.1309917942 -3.6277898918 0.0772967124 0 0.0319460241 -1.2653536317 0.20996513 0 -1.3631300475 -3.0140490419 0.6294034592 0 -1.9986243336 1.5206364297 -0.8740706666 0 -2.7548901512 1.7539705663 0.2013822224 0 2.9171895872 0.729986269 0.3661342005 0 2.074074981 1.2005588633 1.5572940884 0 3.8205770043 -0.4733119975 0.6862429905 0 1.2230708891 2.4374577044 1.2599983947 0 3.0566218192 -1.7705718869 1.0029648562 0 0.3484326212 2.8587433514 2.444791484 0 2.4898305408 -2.4236906204 -0.2603431779 0 -0.5609747545 4.0475267922 2.1305133894 0 -0.2644007372 -2.5886001828 0.3641102867 0 -0.9667408259 -0.3147981123 0.2379135504 0 -1.1097915033 0.5242567134 -0.8865389962 0 -0.255108766 0.3922651417 -2.0879015483 0 -0.0704913874 -0.8444671574 -2.7184995386 0 0.4005994721 1.5251736401 -2.5855161065 0 -1.7254582383 -0.0871544576 1.3575483127 0 0.7625751195 -0.9452442564 -3.8294097552 0 1.2384683592 1.4191332499 -3.6928728305 0 1.4235171375 0.18400782 -4.315005847 0 -2.6093249368 0.9892846274 1.2647998613 0 3.5485259612 1.5606317539 0.0289054492 0 2.255032705 0.492750953 -0.4740922032 0 2.7376640993 1.4126852293 2.4060412428 0 1.4083465901 0.3938551801 1.8817306437 0 4.4500381217 -0.2212538504 1.5473012041 0 4.5032918545 -0.6546400553 -0.1523788344 0 0.5839368627 2.2370928297 0.3930508352 0 1.8741394233 3.2732367729 0.9723049365 0 3.718089842 -2.4852116422 1.5006009607 0 2.2479064168 -1.5542620698 1.7039044723 0 -0.2634793205 2.0046021708 2.7578397368 0 0.9921421665 3.102716631 3.2988784596 0 2.1004056121 -1.7000742009 -0.9741462937 0 3.245473449 -3.023241857 -0.7724499906 0 -1.2356257551 3.8153589028 1.3011680735 0 0.0259874552 4.9273619204 1.8459090115 0 -1.1760224669 4.3211559287 2.9932041465 0 -0.5883585072 -1.7228315947 -2.3529227501 0 0.270576152 2.4788125559 -2.0887934203 0 -1.6206955733 -0.6807706378 2.2540392234 0 0.8957716452 -1.9055394467 -4.3139947499 0 1.7521910539 2.2984980944 -4.0639873602 0 2.0787399445 0.1015692202 -5.1747293726 Gaussian 16 29-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6022,1.3979,2.647;1.131,-3.6278,.0773;.0319,-1.2654,.21;-1.3631,-3.014,.6294;-1.9986,1.5206,-.8741;-2.7549,1.754,.2014;2.9172,.73,.3661;2.0741,1.2006,1.5573;3.8206,-.4733,.6862;1.2231,2.4375,1.26;3.0566,-1.7706,1.003;.3484,2.8587,2.4448;2.4898,-2.4237,-.2603;-.561,4.0475,2.1305;-.2644,-2.5886,.3641;-.9667,-.3148,.2379;-1.1098,.5243,-.8865;-.2551,.3923,-2.0879;-.0705,-.8445,-2.7185;.4006,1.5252,-2.5855;-1.7255,-.0872,1.3575;.7626,-.9452,-3.8294;1.2385,1.4191,-3.6929;1.4235,.184,-4.315;-2.6093,.9893,1.2648;3.5485,1.5606,.0289;2.255,.4928,-.4741;2.7377,1.4127,2.406;1.4083,.3939,1.8817;4.45,-.2213,1.5473;4.5033,-.6546,-.1524;.5839,2.2371,.3931;1.8741,3.2732,.9723;3.7181,-2.4852,1.5006;2.2479,-1.5543,1.7039;-.2635,2.0046,2.7578;.9921,3.1027,3.2989;2.1004,-1.7001,-.9741;3.2455,-3.0232,-.7724;-1.2356,3.8154,1.3012;.026,4.9274,1.8459;-1.176,4.3212,2.9932;-.5884,-1.7228,-2.3529;.2706,2.4788,-2.0888;-1.6207,-.6808,2.254;.8958,-1.9055,-4.314;1.7522,2.2985,-4.064;2.0787,.1016,-5.1747; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CO #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 pyridate CONF419 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 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1348 A 1198 A 1198 1734 1348 100 100 2646.6769213390 48 48 48 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 -0.0657027021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.366414 0.000000 5.122419 2.608948 0.000000 5.343161 2.627193 2.275984 0.000000 3.871006 6.099663 3.613875 4.819508 0.000000 2.612648 6.639188 4.108874 4.985400 1.335283 0.000000 6.939105 4.718489 3.511467 5.692824 5.131127 5.766123 0.000000 5.783313 5.137387 3.473660 5.517090 4.754037 5.046154 1.533344 0.000000 7.902142 4.189918 3.899730 5.773162 6.346142 6.959357 1.538345 2.571156 0.000000 5.127178 6.180169 4.028915 6.066713 3.971666 4.172768 2.566026 1.530527 3.943198 0.000000 7.555270 2.830931 3.167453 4.606516 6.317502 6.843874 2.584141 3.178096 1.538448 4.597335 0.000000 4.216948 6.949284 4.701360 6.380813 4.279492 3.985476 3.930768 2.552463 5.123561 1.531734 5.553712 0.000000 7.756943 1.846699 2.757559 3.998184 6.006713 6.721097 3.243576 4.075763 2.543794 5.248512 1.530936 6.309314 0.000000 4.066519 8.123357 5.680384 7.263789 4.180854 3.714191 5.120228 3.921389 6.459249 2.555961 6.943244 1.529378 7.543226 0.000000 5.678441 1.763320 1.364758 1.207722 4.628871 5.008686 4.597340 4.609759 4.611427 5.317560 3.479439 5.863305 2.828945 6.873596 0.000000 3.960150 3.924563 1.379026 2.756147 2.381200 2.734706 4.024044 3.644672 4.810877 3.662628 4.346496 4.083057 4.079654 4.772469 2.383146 0.000000 4.411514 4.815556 2.389266 3.857703 1.335272 2.324246 4.222332 4.070222 5.270419 3.702730 5.118150 4.321343 4.694656 4.670893 3.459579 1.410273 0.000000 5.885057 4.771813 2.847857 4.496046 2.405505 3.652940 4.024900 4.400669 5.005628 4.192405 5.019848 5.195487 4.336389 5.590127 3.859794 2.532938 1.480262 0.000000 6.803677 4.123945 2.960328 4.193621 3.565576 4.741686 4.573850 5.202279 5.183671 5.317215 4.948313 6.367797 3.884807 6.905440 3.547123 3.134357 2.511898 1.400444 0.000000 6.589250 5.846117 3.967072 5.835323 2.947090 4.216191 3.959519 4.479818 5.137567 4.036918 5.549197 5.204337 5.036352 5.433951 5.105454 3.636876 2.483876 1.400377 2.419671 0.000000 2.718507 4.725934 2.406984 3.037793 2.764007 2.405450 4.817136 4.016784 5.599846 3.882912 5.082117 3.763168 5.083860 4.364526 3.062489 1.371516 2.405992 3.776625 4.463922 4.761038 0.000000 8.153883 4.753329 4.117382 5.355333 4.736963 5.992129 5.005132 5.944837 5.474049 6.128361 5.412547 7.348975 4.231720 7.886712 4.619622 4.464428 3.784928 2.420220 1.392220 2.789491 5.816456 0.000000 7.976651 6.300568 4.888181 6.715913 4.293567 5.587866 4.446186 5.320739 5.424508 5.056496 5.960771 6.366755 5.302402 6.637641 5.897428 4.829135 3.767046 2.420984 2.790460 1.392662 6.046529 2.415657 0.000000 8.671870 5.823031 4.951008 6.514611 5.033653 6.349932 4.943908 5.995040 5.584842 6.016551 5.896459 7.348801 4.937348 7.772368 5.694783 5.166354 4.276425 2.796632 2.416331 2.415827 6.493647 1.395657 1.395288 0.000000 1.750235 6.059498 3.629378 4.240685 2.286932 1.317874 5.605105 4.697278 6.619483 4.096887 6.307798 3.692639 6.322646 3.781275 4.371633 2.335211 2.663289 4.139973 5.067050 4.916478 1.395902 6.408048 6.290374 6.931560 0.000000 7.616701 5.724206 4.515009 6.738892 5.620306 6.308739 1.096486 2.153980 2.154769 2.773473 3.505379 4.214522 4.132714 5.243033 5.645077 4.893726 4.859221 4.507060 5.141014 4.092175 5.682904 5.378432 4.382696 5.027954 6.306584 0.000000 6.698356 4.306548 2.915644 5.158144 4.394329 5.210208 1.095770 2.158765 2.174991 2.802481 2.819020 4.213422 2.933675 5.229751 4.067536 3.396897 3.390154 2.985848 3.497653 2.993815 4.419899 3.943782 3.500305 3.941999 5.189631 1.751143 0.000000 6.344475 5.780211 4.394946 6.290384 5.762223 5.928334 2.158594 1.098053 2.772615 2.158139 3.493348 2.793029 4.678548 4.230759 5.402977 4.626834 5.141333 5.494858 6.264295 5.512728 4.823724 6.952816 6.280476 6.957665 5.483794 2.515981 3.061761 0.000000 5.167152 4.416620 2.728049 4.567627 4.524547 4.691058 2.164861 1.095091 2.828432 2.144106 2.858983 2.741556 3.700899 4.158057 3.741162 2.974116 3.744508 4.304076 4.988238 4.717174 3.213545 5.901469 5.670649 6.200307 4.108141 3.061813 2.505306 1.754993 0.000000 8.286721 4.978099 4.732668 6.514228 7.105102 7.591047 2.156302 2.768908 1.095982 4.191015 2.153671 5.207210 3.458427 6.608546 5.406496 5.573575 6.114824 5.977417 6.246650 6.043852 6.179866 6.559769 6.361169 6.609895 7.167972 2.508658 3.068205 2.517820 3.121232 0.000000 8.817524 4.501642 4.527383 6.371256 6.894025 7.655570 2.168356 3.502262 1.096479 4.723953 2.161707 6.029263 2.682391 7.277964 5.170866 5.494459 5.782343 5.242579 5.247905 5.244409 6.434225 5.253377 5.243539 5.245551 7.436411 2.419064 2.544538 3.733201 3.849108 1.754871 0.000000 4.827893 5.898798 3.550401 5.605482 2.964545 3.379040 2.777798 2.156473 4.231796 1.095553 4.748425 2.156746 5.077623 2.758128 4.899778 2.990120 2.727613 3.203515 4.427870 3.067948 3.415507 5.290402 4.218085 5.204407 3.537498 3.062514 2.566559 3.061098 2.508654 4.724669 4.901118 0.000000 6.025954 6.998391 4.957181 7.080075 4.634545 4.932586 2.814875 2.162910 4.231676 1.097809 5.180657 2.160510 5.861184 2.805486 6.269321 4.635076 4.462739 4.711535 5.861665 4.229082 4.939407 6.487497 5.060204 6.140200 5.040183 2.574216 3.157253 2.502584 3.055300 4.379194 4.858557 1.753212 0.000000 8.365376 3.166126 4.091632 5.182417 7.373378 7.845897 3.502278 4.036199 2.172883 5.524100 1.093568 6.387796 2.147866 7.834785 4.142769 5.315328 6.169585 6.078119 5.903067 6.617045 5.950072 6.286142 6.954466 6.797873 7.222458 4.308537 3.861115 4.120031 3.710687 2.379797 2.588412 5.774924 6.069512 0.000000 6.620311 2.862319 2.688085 4.040435 5.842429 6.183037 2.730450 2.764191 2.162725 4.145017 1.091846 4.861227 2.161643 6.281071 3.029289 3.744243 4.722793 4.942858 5.043455 5.594157 4.249705 5.761482 6.243817 6.318899 5.500467 3.768262 2.988977 3.087982 2.128766 2.578918 3.056447 4.342983 4.896906 1.751981 0.000000 3.395225 6.391690 4.155906 5.561145 4.054100 3.578466 4.178703 2.748082 5.206831 2.154234 5.324903 1.096354 6.024942 2.157680 5.179522 3.496316 4.023576 5.106947 6.176142 5.405766 2.910952 7.290147 6.649084 7.495710 2.960241 4.709095 4.367377 3.079122 2.481345 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2.692805 2.854815 3.843708 3.380497 5.113396 4.204305 5.666434 4.335721 4.962877 4.054875 5.124092 4.847171 3.008518 2.150896 3.402403 4.676396 5.211149 5.689738 1.080302 6.538981 6.924607 7.291600 2.178317 6.057719 4.882737 4.837454 3.235511 6.128984 6.579875 4.103366 5.430551 5.685623 4.003963 3.050750 4.715229 5.030582 6.190833 4.612095 5.859120 5.075763 4.834843 5.693862 0.000000 8.921896 4.722808 4.649973 5.546947 5.652370 6.863525 5.738966 6.745982 5.967256 7.073765 5.740867 8.287289 4.386524 8.893413 4.867981 5.169070 4.655496 3.399989 2.145960 3.873322 6.507209 1.083850 3.399512 2.155162 7.196434 6.157291 4.726969 7.717646 6.628496 7.058641 5.647831 6.278130 7.464710 6.489301 6.177926 8.163572 9.113054 3.556395 4.394644 8.294672 9.240643 9.821366 2.466136 4.956302 7.139449 0.000000 8.632408 7.256515 5.824685 7.743145 4.984903 6.229259 4.841841 5.736539 5.875869 5.352019 6.628188 6.681962 6.108264 6.839713 6.896261 5.720862 4.629801 3.401160 3.874370 2.147256 6.868656 3.399446 1.083937 2.154555 7.009482 4.530236 4.049805 6.604324 6.252796 6.716702 5.620521 4.608012 5.131201 7.596926 6.953997 7.119454 7.445551 5.065269 6.433120 6.325568 6.694593 7.903767 4.957520 2.475699 7.756924 4.297661 0.000000 9.753640 6.510770 5.920539 7.432463 6.093793 7.415995 5.639067 6.821139 6.141293 6.898860 6.528788 8.285715 5.540499 8.712362 6.588328 6.224550 5.360408 3.880704 3.398124 3.398063 7.561626 2.153600 2.153585 1.084084 8.014582 5.600620 4.720179 7.721482 7.094257 7.135332 5.627993 6.147770 6.920070 7.344313 7.077146 8.487236 9.054811 4.570699 5.523203 8.167895 8.763072 9.752616 4.290040 4.294618 8.335735 2.483700 2.483320 0.000000 C19H23ClN2O2S 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 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4349,-1.2939,-.9784;2.7954,-2.5953,-.4375;.6523,-1.1077,-.409;.5958,-2.8705,-1.8475;-1.6932,1.3642,-1.6124;-2.856,.7128,-1.5317;1.1955,.6687,2.5709;-.2206,.1021,2.728;2.3013,-.2968,3.0307;-1.3253,1.0847,2.3323;2.4254,-1.5692,2.1748;-2.7288,.4816,2.445;3.1076,-1.2917,.8327;-3.8328,1.4317,1.9789;1.1668,-2.2239,-1.0023;-.5436,-.5724,-.8391;-.5468,.7692,-1.2739;.6826,1.5928,-1.3128;1.8503,1.1302,-1.9323;.6811,2.8491,-.694;-1.7273,-1.2577,-.7383;3.0012,1.9136,-1.9281;1.8362,3.6269,-.686;2.9989,3.1599,-1.3;-2.8635,-.5334,-1.1029;1.274,1.5932,3.1553;1.3556,.9569,1.5259;-.3694,-.21,3.7702;-.328,-.8012,2.1183;2.1014,-.5927,4.0668;3.2656,.2251,3.0395;-1.1588,1.421,1.303;-1.2631,1.9829,2.9605;3.0015,-2.3288,2.7106;1.433,-1.9921,2.0064;-2.7688,-.4413,1.8544;-2.9115,.1864,3.4856;2.8072,-.3429,.3919;4.1951,-1.283,.9326;-3.6891,1.7146,.9319;-3.8381,2.3509,2.5744;-4.8216,.9714,2.0665;1.856,.1683,-2.4303;-.2171,3.2006,-.2011;-1.7748,-2.2733,-.3733;3.8989,1.5496,-2.4142;1.8302,4.5926,-.1938;3.8987,3.7644,-1.2903; 0.2283556 0.1527575 0.1447535 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= 1198 RedAO= T EigKep= 1.08D-06 NBF= 1198 NBsUse= 1195 1.00D-06 EigRej= 6.53D-07 NBFU= 1195 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= 1328 1328 1328 1328 1328 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59495107348 -1856.66817147438 -0.073220400902 -1856.66807342389 0.000098050493 -1856.66863582352 -0.000562399635 -1856.66868154822 -0.000045724698 -1856.66868639814 -0.000004849919 -1856.66868712320 -0.000000725057 -1856.66868714812 -0.000000024919 -1856.66868715793 -0.000000009809 -1856.66868715827 -0.000000000345 -1856.66868715858 -0.000000000310 -1856.66868715816 0.000000000417 -1856.66868716 12 1.850296741995e+03 -9.653950281736e+03 3.300364243299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320963410 LenY= 11319144958 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. PT26823.700S 2023-04-29T14:54:32.000 -101.57100 -88.87655 -19.20833 -19.14316 -14.36980 -14.36934 -10.34887 -10.28794 -10.28205 -10.24490 -10.22049 -10.20157 -10.19696 -10.18279 -10.18180 -10.17956 -10.17843 -10.17811 -10.16403 -10.15762 -10.15259 -10.15146 -10.14948 -10.14921 -10.14593 -9.48601 -7.96183 -7.24987 -7.24130 -7.24071 -5.92540 -5.92121 -5.91713 -1.14783 -1.06290 -1.04524 -0.90667 -0.87462 -0.85202 -0.82589 -0.81706 -0.79821 -0.77443 -0.75961 -0.75459 -0.73764 -0.71205 -0.68775 -0.67441 -0.64124 -0.61830 -0.61050 -0.60623 -0.59720 -0.57026 -0.56783 -0.55570 -0.53944 -0.52192 -0.51504 -0.49758 -0.48462 -0.47594 -0.47181 -0.46668 -0.46074 -0.45650 -0.44971 -0.43788 -0.43372 -0.42742 -0.42638 -0.42222 -0.41795 -0.39624 -0.39291 -0.38729 -0.38238 -0.37560 -0.36965 -0.36689 -0.36123 -0.35786 -0.35172 -0.34432 -0.34030 -0.33512 -0.33365 -0.32786 -0.31944 -0.31775 -0.31397 -0.31181 -0.30855 -0.29948 -0.29632 -0.27256 -0.26772 -0.26370 -0.25688 -0.07675 -0.06293 -0.02547 -0.02141 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0.74225 0.74419 0.74914 0.75151 0.75633 0.76058 0.76482 0.76515 0.76956 0.77350 0.77700 0.78234 0.78858 0.79020 0.79447 0.79874 0.80349 0.80917 0.81539 0.81958 0.82640 0.83069 0.83846 0.84535 0.84763 0.85479 0.85963 0.86265 0.86570 0.87162 0.87415 0.87643 0.88170 0.88302 0.89646 0.90099 0.90355 0.90569 0.91721 0.92206 0.92428 0.92942 0.93578 0.94061 0.94180 0.95100 0.95393 0.95683 0.96765 0.97587 0.97904 0.98316 0.98500 0.99127 0.99468 1.00334 1.00369 1.00758 1.01578 1.01842 1.02344 1.03057 1.03515 1.03666 1.04318 1.04736 1.05081 1.05333 1.06219 1.06366 1.06605 1.06805 1.07615 1.08320 1.08770 1.09367 1.09767 1.10038 1.10362 1.10960 1.11472 1.11595 1.12028 1.12461 1.12496 1.12891 1.13376 1.13766 1.14135 1.14607 1.14985 1.15378 1.15783 1.16071 1.16741 1.16929 1.17300 1.17685 1.18111 1.18642 1.18786 1.19437 1.19625 1.19817 1.20197 1.20653 1.20814 1.21254 1.21438 1.21888 1.22220 1.22674 1.22814 1.23568 1.24117 1.24786 1.25022 1.25384 1.25533 1.25832 1.26983 1.27093 1.27436 1.27554 1.27899 1.28131 1.28515 1.28969 1.29619 1.30109 1.30233 1.30918 1.31166 1.31467 1.31947 1.32421 1.32646 1.32752 1.33280 1.33883 1.34284 1.34793 1.35037 1.35397 1.35620 1.36532 1.36720 1.37013 1.37379 1.37693 1.38483 1.38617 1.38675 1.39479 1.39902 1.40008 1.40666 1.41366 1.41563 1.41909 1.42287 1.42760 1.43155 1.43405 1.43589 1.44165 1.44587 1.44889 1.45320 1.46230 1.46608 1.47037 1.47642 1.47889 1.48487 1.49181 1.49843 1.50055 1.50785 1.50827 1.51369 1.51728 1.51870 1.52727 1.53172 1.53665 1.54141 1.54510 1.55125 1.55653 1.56045 1.56424 1.56934 1.57486 1.58089 1.58401 1.59016 1.59835 1.60919 1.61680 1.61997 1.62524 1.63418 1.64124 1.64591 1.64701 1.65065 1.65674 1.66471 1.66623 1.67094 1.67909 1.68084 1.69344 1.69511 1.69574 1.70708 1.71351 1.72317 1.72524 1.72967 1.73546 1.74208 1.74837 1.75607 1.76051 1.76784 1.77466 1.78732 1.79053 1.80101 1.80902 1.81311 1.81624 1.82475 1.83554 1.83660 1.83743 1.85096 1.85774 1.86389 1.87089 1.87742 1.88929 1.89314 1.90337 1.90693 1.91142 1.91423 1.92765 1.93804 1.94522 1.95527 1.95975 1.96778 1.97334 1.97634 1.98893 1.99241 1.99608 2.00485 2.00781 2.01008 2.01686 2.02566 2.03428 2.03714 2.04362 2.05190 2.05221 2.06600 2.06783 2.07691 2.07982 2.08780 2.09696 2.10078 2.10956 2.11420 2.12816 2.13244 2.13479 2.14306 2.14760 2.15367 2.15851 2.16687 2.17752 2.18225 2.18475 2.19955 2.20573 2.21511 2.22133 2.22327 2.23156 2.24467 2.24611 2.25216 2.25942 2.26938 2.28450 2.29027 2.29453 2.29720 2.31047 2.31868 2.32821 2.33704 2.34184 2.35544 2.36120 2.36430 2.37226 2.37387 2.39198 2.39637 2.41385 2.42185 2.43199 2.43926 2.44382 2.45089 2.45823 2.46620 2.47942 2.48510 2.49502 2.50043 2.50912 2.51354 2.52082 2.54286 2.55909 2.56969 2.58458 2.59397 2.60590 2.62159 2.63315 2.65698 2.66447 2.68223 2.70109 2.71631 2.73364 2.74912 2.75919 2.76633 2.77503 2.79552 2.80672 2.81508 2.82747 2.83241 2.83631 2.83829 2.84895 2.86270 2.86459 2.86538 2.86728 2.87584 2.88770 2.89321 2.89860 2.90453 2.90654 2.90768 2.91606 2.92351 2.92795 2.93935 2.94628 2.94885 2.95291 2.96469 2.97258 2.97757 2.98336 2.99251 2.99871 3.00765 3.01203 3.01842 3.02236 3.02837 3.03490 3.04138 3.04689 3.05866 3.06845 3.07772 3.08734 3.09022 3.09953 3.10252 3.10837 3.11387 3.11679 3.12594 3.13440 3.13525 3.14906 3.15029 3.15526 3.16019 3.17025 3.17630 3.18783 3.19218 3.19577 3.20154 3.20555 3.21701 3.22036 3.22923 3.23487 3.24042 3.24698 3.25171 3.25615 3.26070 3.26403 3.26571 3.26975 3.27431 3.28018 3.28694 3.29059 3.29251 3.30388 3.31156 3.32007 3.32582 3.33114 3.33544 3.33895 3.35041 3.35450 3.35512 3.35799 3.36482 3.37509 3.37603 3.39178 3.39538 3.40160 3.41121 3.41564 3.42243 3.43151 3.43883 3.44156 3.44235 3.45123 3.45768 3.46624 3.47857 3.48721 3.49147 3.49938 3.50945 3.51616 3.52527 3.53582 3.53929 3.54925 3.55167 3.57211 3.57993 3.58153 3.60756 3.61390 3.61770 3.62593 3.64003 3.64533 3.64799 3.66374 3.67055 3.67632 3.68199 3.68714 3.69460 3.70363 3.70841 3.71693 3.72151 3.73031 3.73677 3.74555 3.75276 3.76045 3.76678 3.77369 3.78542 3.80211 3.80991 3.81694 3.82225 3.82939 3.83474 3.85744 3.88010 3.88603 3.89764 3.89992 3.90766 3.91527 3.92738 3.93994 3.94324 3.95318 3.96160 3.97676 3.98545 3.99337 4.01098 4.01889 4.03196 4.05429 4.07000 4.07182 4.09783 4.10588 4.11358 4.11673 4.13506 4.16432 4.16721 4.17260 4.18633 4.18905 4.20410 4.21909 4.22363 4.23576 4.23777 4.24902 4.25830 4.26607 4.27908 4.29737 4.30132 4.30650 4.31800 4.32534 4.33374 4.34151 4.34694 4.35457 4.36439 4.36605 4.37283 4.37936 4.39048 4.39717 4.40594 4.41122 4.42170 4.42483 4.42816 4.43432 4.44524 4.46030 4.46133 4.46388 4.46914 4.47070 4.48132 4.49198 4.49448 4.50259 4.50557 4.50805 4.52113 4.53213 4.53720 4.54432 4.55039 4.55989 4.58117 4.58553 4.58937 4.59334 4.60132 4.60951 4.61463 4.61808 4.62953 4.63835 4.64401 4.65385 4.65802 4.66483 4.67114 4.68364 4.69517 4.70443 4.71185 4.71517 4.72207 4.73260 4.73877 4.74811 4.76312 4.78121 4.78625 4.78922 4.80950 4.81572 4.84919 4.85075 4.85794 4.85884 4.88029 4.88505 4.89366 4.90958 4.92318 4.94928 4.97224 4.97835 5.00649 5.02639 5.02707 5.06356 5.08814 5.10245 5.13621 5.14080 5.16385 5.17888 5.19592 5.21277 5.26482 5.27068 5.29042 5.30790 5.32186 5.33990 5.36197 5.36460 5.38973 5.40351 5.42430 5.44535 5.46518 5.49316 5.50386 5.53123 5.57264 5.57911 5.59278 5.59732 5.60798 5.61990 5.62867 5.64510 5.64731 5.66442 5.68028 5.74609 5.78707 5.82001 5.82802 5.83455 5.84062 5.85437 5.87291 5.87940 5.89626 5.90297 5.91619 5.92319 5.92784 5.94207 5.96542 5.97181 5.98633 5.99186 6.06790 6.11069 6.11358 6.26768 6.28451 6.37840 6.47020 6.63826 6.67419 6.91903 6.99159 7.04041 7.10737 7.12624 7.14205 7.15726 7.17813 7.18280 7.19674 7.19841 7.20756 7.21498 7.22785 7.23556 7.24180 7.25681 7.26424 7.29063 7.30588 7.31426 7.31473 7.32644 7.34655 7.35750 7.36563 7.37468 7.39269 7.39557 7.41310 7.42087 7.42931 7.43397 7.43999 7.46242 7.46458 7.48118 7.49281 7.50287 7.51399 7.54590 7.54867 7.55998 7.58801 7.61221 7.63259 7.64639 7.67433 7.69254 7.69571 7.70852 7.71358 7.72790 7.74970 7.78048 7.79157 7.81738 7.83797 7.86779 7.87259 7.90929 7.91830 7.92447 7.94927 7.97456 7.97857 7.98387 7.99586 8.00758 8.03487 8.06780 8.07766 8.09295 8.10473 8.11886 8.13203 8.20886 8.21662 8.22880 8.26239 8.26915 8.29665 8.30279 8.32117 8.36691 8.38911 8.41417 8.42550 8.44646 8.46759 8.52356 8.52980 8.55528 8.60489 8.70494 8.76044 8.79349 8.85581 9.38806 10.07126 10.16753 10.24627 10.42962 10.47430 10.59896 10.86398 10.88807 10.97286 11.36140 11.97374 14.38085 14.41282 14.50763 14.53410 14.61789 14.66944 14.77620 14.88589 15.12467 15.19464 17.49736 17.92199 17.96597 24.03575 24.20728 24.29018 24.37436 24.40925 24.43471 24.48933 24.51680 24.54848 24.56440 24.94382 24.94840 24.98891 25.10848 25.25556 25.37446 25.40843 25.64677 25.79722 26.19691 26.99034 28.36933 36.15447 36.27861 50.26889 50.47969 189.53450 216.09658 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 45 46 47 48 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.772605 -0.389309 -0.036253 -0.697338 -0.748980 -0.716287 -0.407502 -0.406578 -0.274395 -0.334453 -0.194418 -0.247394 -0.438393 -0.689340 0.798839 0.733608 0.600450 1.155572 -0.104337 -0.490307 0.141277 -0.482204 -0.428715 -0.406409 0.695975 0.140134 0.343578 0.132843 0.184276 0.143195 0.146555 0.253900 0.150307 0.140567 0.179107 0.165985 0.134694 0.346654 0.181037 0.183351 0.152263 0.151020 0.170605 0.172683 0.195016 0.158547 0.156396 0.156781 -0.00000 6.7735 0.3089 5.6682 8.8377 -164.6676 -172.9005 -172.9196 13.1022 -6.0915 -2.9534 5.4950 -2.7380 -2.7570 13.1022 -6.0915 -2.9534 120.0679 36.7690 28.0602 12.3167 -18.5439 23.9444 20.7836 -10.3015 46.5114 -26.6134 -6027.0962 -3332.4967 -3046.1254 138.8852 -76.4540 175.3306 -9.7856 2.0882 33.8123 -1529.3438 -1539.0597 -1169.3219 -26.3834 9.9321 13.5230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-04-29T00:00:00.000 0 Single Point pyridate CONF419water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6686872 RMSD=4.865e-09 Dipole=3.3923451,-0.7220196,-0.2454325 Quadrupole=-2.7446784,-7.6169581,10.3616365,1.1265003,-5.508735,3.8297857 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -3.6022151012 1.3978752789 2.6470244101 0 1.1309917942 -3.6277898918 0.0772967124 0 0.0319460241 -1.2653536317 0.20996513 0 -1.3631300475 -3.0140490419 0.6294034592 0 -1.9986243336 1.5206364297 -0.8740706666 0 -2.7548901512 1.7539705663 0.2013822224 0 2.9171895872 0.729986269 0.3661342005 0 2.074074981 1.2005588633 1.5572940884 0 3.8205770043 -0.4733119975 0.6862429905 0 1.2230708891 2.4374577044 1.2599983947 0 3.0566218192 -1.7705718869 1.0029648562 0 0.3484326212 2.8587433514 2.444791484 0 2.4898305408 -2.4236906204 -0.2603431779 0 -0.5609747545 4.0475267922 2.1305133894 0 -0.2644007372 -2.5886001828 0.3641102867 0 -0.9667408259 -0.3147981123 0.2379135504 0 -1.1097915033 0.5242567134 -0.8865389962 0 -0.255108766 0.3922651417 -2.0879015483 0 -0.0704913874 -0.8444671574 -2.7184995386 0 0.4005994721 1.5251736401 -2.5855161065 0 -1.7254582383 -0.0871544576 1.3575483127 0 0.7625751195 -0.9452442564 -3.8294097552 0 1.2384683592 1.4191332499 -3.6928728305 0 1.4235171375 0.18400782 -4.315005847 0 -2.6093249368 0.9892846274 1.2647998613 0 3.5485259612 1.5606317539 0.0289054492 0 2.255032705 0.492750953 -0.4740922032 0 2.7376640993 1.4126852293 2.4060412428 0 1.4083465901 0.3938551801 1.8817306437 0 4.4500381217 -0.2212538504 1.5473012041 0 4.5032918545 -0.6546400553 -0.1523788344 0 0.5839368627 2.2370928297 0.3930508352 0 1.8741394233 3.2732367729 0.9723049365 0 3.718089842 -2.4852116422 1.5006009607 0 2.2479064168 -1.5542620698 1.7039044723 0 -0.2634793205 2.0046021708 2.7578397368 0 0.9921421665 3.102716631 3.2988784596 0 2.1004056121 -1.7000742009 -0.9741462937 0 3.245473449 -3.023241857 -0.7724499906 0 -1.2356257551 3.8153589028 1.3011680735 0 0.0259874552 4.9273619204 1.8459090115 0 -1.1760224669 4.3211559287 2.9932041465 0 -0.5883585072 -1.7228315947 -2.3529227501 0 0.270576152 2.4788125559 -2.0887934203 0 -1.6206955733 -0.6807706378 2.2540392234 0 0.8957716452 -1.9055394467 -4.3139947499 0 1.7521910539 2.2984980944 -4.0639873602 0 2.0787399445 0.1015692202 -5.1747293726