Gaussian 16 GINC-FUENLABRADA APULGAR Optimization pyridate CONF419 octanol 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=n-Octanol) 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:-3.844,1.0825,2.3469;1.1859,-3.5859,-.1381;.0042,-1.2906,.0317;-1.3455,-3.0878,.1431;-2.0131,1.4898,-.9771;-2.8223,1.6386,.0439;3.014,.6853,.6806;2.0571,1.1621,1.7682;3.8001,-.5712,1.0561;1.2488,2.3888,1.3676;2.9512,-1.8381,1.1688;.2678,2.8407,2.4421;2.5484,-2.3781,-.1981;-.5639,4.0428,2.0229;-.2522,-2.6141,.0457;-1.0155,-.3891,.0558;-1.1286,.5082,-1.0166;-.2252,.4665,-2.1816;-.0044,-.7106,-2.8949;.4261,1.6352,-2.571;-1.8543,-.2561,1.1283;.8772,-.7213,-3.9649;1.3102,1.6191,-3.6388;1.5439,.4399,-4.3324;-2.7534,.8014,1.0479;3.7238,1.488,.4585;2.46,.5208,-.2501;2.629,1.3839,2.6763;1.3635,.3605,2.0408;4.3046,-.4009,2.0118;4.5971,-.7364,.3242;.698,2.1735,.4453;1.9279,3.2137,1.1245;3.5099,-2.6135,1.6972;2.0686,-1.639,1.7791;-.3978,2.0096,2.6978;.817,3.0788,3.3586;2.2868,-1.5975,-.9112;3.3711,-2.9387,-.6464;-1.1508,3.8297,1.1269;.0669,4.9065,1.8019;-1.2622,4.3409,2.8066;-.5429,-1.6163,-2.6449;.2532,2.5548,-2.0266;-1.7948,-.8946,1.9989;1.0401,-1.6395,-4.5139;1.8204,2.5292,-3.926;2.2387,.4266,-5.1623; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5075278/Gau-38362.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5075278/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 octanol 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 1.7192 1.8218 1.7453 1.3482 1.3612 1.1955 1.3112 1.3219 1.3092 1.5251 1.5289 1.0943 1.0956 1.5227 1.0959 1.0945 1.5291 1.094 1.0946 1.5235 1.0956 1.0958 1.5239 1.092 1.0914 1.5207 1.095 1.0946 1.0892 1.0918 1.0921 1.0921 1.0912 1.4029 1.3681 1.4748 1.394 1.3935 1.3864 1.0829 1.3864 1.0826 1.3904 1.0812 1.3885 1.0822 1.3879 1.0822 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 104.5114 120.4928 121.3606 119.4821 113.854 108.813 109.599 108.6142 110.1947 105.407 113.4105 109.0658 110.261 109.3898 108.6134 105.8197 114.4299 108.8882 109.5255 108.6966 109.1696 105.7712 113.2771 109.2716 109.6268 109.1656 109.4035 105.8248 111.9754 109.8781 109.8181 108.5155 110.6348 105.8248 113.0901 109.3266 109.3919 109.3786 109.4673 105.9359 113.7741 108.4826 103.6865 113.3808 110.5547 106.2672 111.4649 111.4094 111.5894 107.377 107.3778 107.3893 112.8796 122.7865 124.3146 118.0617 122.5201 119.1869 120.4049 117.0266 122.4391 121.6752 118.9042 119.42 120.1405 120.6189 119.2045 120.2335 119.8169 119.9415 115.1593 122.6869 122.0909 120.2108 119.5898 120.1991 120.1468 119.6861 120.1666 119.8265 120.0593 120.1128 116.1996 119.4022 124.3863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78.6076 -48.5828 -161.2504 2.8247 -178.7109 174.7114 -3.7255 -120.1428 65.4329 0.1613 -1.3362 -177.3005 179.5065 0.7678 -178.2454 59.5863 -56.2013 60.4661 -61.7021 -177.4897 -54.3202 -176.4884 67.724 68.208 -53.6312 -168.853 -170.393 67.7679 -47.454 -55.3948 -177.2339 67.5443 178.4963 56.5572 -58.9985 -59.5158 178.5451 62.9894 55.5394 -66.3997 178.0446 74.917 -164.4167 -48.4066 -163.1391 -42.4728 73.5373 -48.2142 72.4521 -171.5379 -178.4247 -56.2997 59.2891 -56.4264 65.6986 -178.7127 58.9462 -178.9288 -63.34 -164.0609 -39.4603 79.7516 74.485 -160.9143 -41.7024 -41.1991 83.4016 -157.3865 59.5398 -60.3855 179.5888 -62.5561 177.5186 57.4929 -178.2161 61.8586 -58.1671 -173.0015 2.7384 1.6138 177.3537 173.6403 -3.5277 -0.7236 -177.8916 -132.2539 48.0463 51.8705 -127.8293 -178.3881 3.8166 1.3102 -176.4851 178.1807 -0.7843 -1.526 179.509 -0.0473 -179.8432 177.7792 -2.0168 0.478 -179.2545 179.4417 -0.2908 -179.146 -0.4451 -1.9594 176.7415 -1.0106 179.4263 178.7841 -0.779 0.7952 -179.642 -179.4736 0.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2636.6745018605 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= 1.27D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.47D-07 NBFU= 702 Berny optimization. local minimum Step number 206 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00002 0.00061 0.00138 0.00239 0.00292 0.00418 0.00447 0.00665 0.00892 0.01035 0.01469 0.01535 0.01812 0.02005 0.02037 0.02133 0.02184 0.02216 0.02245 0.02269 0.02277 0.02353 0.02401 0.02584 0.02789 0.02795 0.03138 0.03342 0.03515 0.03685 0.03732 0.04122 0.04290 0.04432 0.04504 0.04743 0.04787 0.04873 0.04942 0.05192 0.05445 0.05563 0.06338 0.07394 0.07801 0.08140 0.08357 0.08471 0.08591 0.10341 0.10753 0.11089 0.11472 0.11754 0.12085 0.12585 0.13259 0.13369 0.13809 0.14453 0.14951 0.15488 0.15613 0.15645 0.15966 0.16021 0.16080 0.16176 0.16553 0.18324 0.19457 0.19724 0.20037 0.20826 0.21579 0.21610 0.22157 0.22415 0.22544 0.23609 0.24168 0.24251 0.24784 0.24812 0.25541 0.27063 0.27619 0.27986 0.28785 0.29410 0.29660 0.30250 0.30834 0.31844 0.32018 0.32665 0.33190 0.33440 0.33660 0.33920 0.34136 0.34226 0.34304 0.34307 0.34371 0.34460 0.34550 0.34586 0.34618 0.34701 0.34783 0.35316 0.35545 0.35706 0.35717 0.35751 0.35820 0.36021 0.36873 0.40155 0.41401 0.41647 0.43357 0.43602 0.44892 0.45902 0.47691 0.47964 0.48438 0.50069 0.54051 0.55023 0.56285 0.60225 0.78393 0.98774 3.64284 -7.91328137e-05 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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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000048 0.000559 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.287134e-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 1.7514 1.8462 1.764 1.3684 1.3799 1.2044 1.3318 1.3369 1.3179 1.5331 1.538 1.0966 1.0963 1.5309 1.098 1.0952 1.5385 1.0963 1.0969 1.5318 1.096 1.098 1.5297 1.0942 1.0923 1.5298 1.0962 1.0972 1.0885 1.093 1.0943 1.0956 1.0945 1.4108 1.3726 1.4805 1.4018 1.4013 1.392 1.0826 1.392 1.0829 1.3956 1.0809 1.3952 1.0843 1.3952 1.0843 1.0845 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 103.3178 119.9928 121.273 119.1883 114.0188 108.7958 109.1633 108.4833 110.174 105.8765 113.3153 109.1938 109.8371 109.4543 108.5781 106.2163 114.5766 108.7795 109.498 108.3937 109.0548 106.2025 113.389 109.0986 109.5536 109.1269 109.3545 106.0553 111.9916 109.8948 109.6676 108.7046 109.8537 106.5766 113.1455 109.1 109.2766 109.3553 109.6129 106.1071 113.6577 107.0255 103.5724 113.0476 111.217 107.7124 111.1243 111.0916 111.4685 107.742 107.5081 107.7256 112.4406 123.3042 124.2266 118.5752 121.4144 119.7474 119.9382 117.0172 123.0055 121.2772 119.467 119.2547 120.2878 120.2295 119.4627 120.2854 119.5458 120.1639 115.2649 122.0672 122.6464 120.1682 119.6135 120.2179 120.1786 119.6647 120.1564 119.8176 120.0688 120.1129 116.09 119.3294 124.5688 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 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-137.0195 -179.8949 1.7396 0.4802 -177.8852 179.4745 0.2758 -0.8938 179.9075 0.3337 -179.432 178.7116 -1.0541 0.4949 -179.3265 179.6885 -0.1328 -179.5913 -0.8924 -1.2445 177.4544 -0.739 179.5529 179.0253 -0.6828 0.3252 -179.9668 -179.8544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0621315743 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.844,1.0825,2.3469;1.1859,-3.5859,-.1382;.0042,-1.2906,.0317;-1.3455,-3.0878,.1431;-2.0131,1.4898,-.9771;-2.8223,1.6386,.0439;3.014,.6853,.6807;2.0571,1.1621,1.7682;3.8001,-.5712,1.0561;1.2488,2.3888,1.3676;2.9512,-1.8381,1.1688;.2678,2.8407,2.4421;2.5484,-2.3781,-.1981;-.5639,4.0428,2.0229;-.2522,-2.6141,.0457;-1.0155,-.3892,.0558;-1.1286,.5082,-1.0166;-.2252,.4665,-2.1817;-.0044,-.7106,-2.8949;.4262,1.6352,-2.571;-1.8543,-.2561,1.1283;.8772,-.7213,-3.9649;1.3102,1.6191,-3.6388;1.5439,.4399,-4.3324;-2.7534,.8013,1.0479;3.7238,1.488,.4585;2.4599,.5208,-.2501;2.6291,1.3839,2.6763;1.3635,.3605,2.0408;4.3046,-.4009,2.0118;4.5971,-.7364,.3242;.698,2.1735,.4453;1.9279,3.2137,1.1245;3.5099,-2.6135,1.6972;2.0686,-1.639,1.7791;-.3978,2.0096,2.6978;.817,3.0788,3.3586;2.2868,-1.5975,-.9112;3.3711,-2.9387,-.6464;-1.1508,3.8297,1.1269;.0669,4.9065,1.8019;-1.2622,4.3409,2.8066;-.5429,-1.6163,-2.6449;.2532,2.5548,-2.0266;-1.7948,-.8946,1.9989;1.0401,-1.6395,-4.5139;1.8204,2.5292,-3.926;2.2387,.4266,-5.1623; 0.000000 7.298610 0.000000 5.079442 2.587226 0.000000 5.337704 2.595234 2.250407 0.000000 3.816701 6.058093 3.580208 4.759778 0.000000 2.580122 6.587439 4.070568 4.952769 1.311249 0.000000 7.068695 4.717585 3.658413 5.790583 5.354162 5.947835 0.000000 5.929893 5.190022 3.639369 5.681549 4.920379 5.196966 1.525069 0.000000 7.926706 4.165183 3.996917 5.800357 6.494178 7.054321 1.528908 2.559160 0.000000 5.348075 6.161830 4.107467 6.182483 4.116507 4.346130 2.547493 1.522689 3.920116 0.000000 7.489533 2.807048 3.205883 4.590870 6.350151 6.832755 2.570920 3.187422 1.529134 4.561151 0.000000 4.472956 6.985831 4.790313 6.560163 4.326509 4.092141 3.910246 2.544260 5.102798 1.523534 5.541911 0.000000 7.701688 1.821786 2.776409 3.972774 6.031181 6.710973 3.220756 4.079265 2.530712 5.182997 1.523895 6.277539 0.000000 4.430222 8.119649 5.721211 7.415517 4.197319 3.846651 5.086829 3.902929 6.423984 2.539892 6.904356 1.520732 7.473079 0.000000 5.644662 1.745334 1.348246 1.195513 4.581429 4.969045 4.685878 4.749670 4.649233 5.387916 3.482184 5.980683 2.821090 6.951331 0.000000 3.926245 3.886252 1.361239 2.720170 2.364894 2.715976 4.216845 3.844364 4.921723 3.816384 4.367278 4.215854 4.089241 4.869837 2.352296 0.000000 4.360773 4.784367 2.370173 3.784607 1.321931 2.295877 4.480303 4.281462 5.454606 3.856548 5.189023 4.399246 4.745641 4.695794 3.412545 1.402878 0.000000 5.829472 4.752810 2.835283 4.392347 2.386322 3.615459 4.328199 4.614537 5.269042 4.297107 5.160101 5.221051 4.440664 5.530148 3.801589 2.522481 1.474848 0.000000 6.740503 4.157342 2.983482 4.083991 3.543272 4.700624 4.882990 5.431456 5.486654 5.417148 5.149788 6.416364 4.070623 6.862381 3.511639 3.135644 2.505467 1.393953 0.000000 6.536489 5.810023 3.938588 5.728215 2.917453 4.170146 4.262973 4.659699 5.422887 4.093600 5.694420 5.158517 5.122674 5.280218 5.036308 3.616183 2.470569 1.393488 2.406909 0.000000 2.689954 4.683391 2.393079 3.041049 2.739798 2.388120 4.978676 4.209453 5.663605 4.084378 5.059391 3.977429 5.064199 4.576677 3.049443 1.368057 2.389875 3.759259 4.451398 4.739513 0.000000 8.085921 4.790094 4.130207 5.236061 4.708465 5.943534 5.303320 6.148750 5.811682 6.184327 5.648310 7.355876 4.441468 7.786298 4.576336 4.456292 3.771908 2.409591 1.386434 2.774780 5.798119 0.000000 7.917233 6.273887 4.862518 6.596243 4.259774 5.535364 4.736299 5.477441 5.747917 5.065613 6.144744 6.289438 5.417471 6.437519 5.825501 4.805425 3.749385 2.410249 2.776510 1.386361 6.021309 2.402300 0.000000 8.605590 5.824711 4.940720 6.389363 5.001283 6.297051 5.229960 6.164631 5.928642 6.031234 6.118288 7.299813 5.103240 7.603547 5.632135 5.147295 4.259325 2.785045 2.405715 2.404322 6.469335 1.388505 1.387863 0.000000 1.719210 6.014406 3.607435 4.233979 2.263408 1.309174 5.780287 4.877463 6.695685 4.317407 6.286841 3.902661 6.306433 4.031293 4.350438 2.328528 2.643546 4.115121 5.038773 4.888979 1.390376 6.374039 6.256808 6.895390 0.000000 7.810414 5.704533 4.662410 6.836369 5.913787 6.560963 1.094334 2.144715 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0.2113821 0.1554431 0.1440459 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= 1.13D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.37D-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= 723 723 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 2.39571143e+00 -3.40474592e-01 2.08194322e+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 -0.009541994 0.002423741 0.011597307 0.002774530 -0.011080522 -0.002171063 0.013173915 0.005209462 0.000224674 -0.017701188 -0.007570975 0.001274004 0.001476916 0.008804755 -0.013765252 -0.012023088 0.010429508 0.004068169 0.000416695 0.001266713 -0.003083322 -0.000563004 -0.000980898 0.001825575 0.003593058 0.000231530 0.000585678 -0.000477104 0.000658483 -0.002434022 -0.000025731 -0.001093493 0.003280752 -0.000679052 -0.000622256 0.001892987 0.004226412 0.002786672 -0.003296689 -0.002499645 0.002484540 -0.000803156 0.007339938 -0.001886935 0.000231900 -0.006458969 0.004417826 -0.000115890 0.007278223 -0.004421819 -0.002487625 -0.001543364 -0.000013813 0.001074018 -0.002077722 -0.005016221 0.000418705 0.000535199 0.004992731 0.002219752 0.001743740 -0.003332111 0.005359775 0.000433163 -0.004183828 -0.002302939 0.002165770 0.004345948 -0.001109829 0.003312954 -0.000312440 -0.003992693 0.004867082 -0.005198330 0.000591424 0.000980978 0.001390552 -0.000037927 -0.000960278 -0.000435893 -0.000308237 0.000888787 0.000340480 0.001270058 -0.000961803 -0.001107382 -0.000477262 0.000446556 0.000399245 0.001649341 0.000988800 -0.000626142 -0.001346111 -0.000814227 -0.000586789 -0.000954057 0.000995857 0.001181910 -0.000178046 0.000856109 -0.001297026 0.000655632 -0.001464671 0.000694767 -0.000674149 -0.001204318 -0.001711115 -0.000065671 0.001166346 0.000222969 0.001450031 -0.002408080 0.000496682 0.000812432 0.000719983 -0.001126173 -0.000183106 -0.001075763 -0.000964780 -0.001714177 0.001805046 0.001572074 -0.000445054 -0.001616942 0.000481204 0.001733606 0.000010874 -0.000544928 0.002232278 -0.000390550 0.000179735 0.000801390 0.000427137 -0.000944668 -0.000813377 0.000153807 -0.001300970 -0.000868199 0.000769552 0.001347791 -0.000409216 0.000940064 0.000000186 -0.001212418 0.017701188 0.003804210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.58849509907 -1856.59638169090 -0.007886591829 -1856.59605787555 0.000323815348 -1856.59665417893 -0.000596303378 -1856.59666486739 -0.000010688461 -1856.59666578863 -0.000000921234 -1856.59666600746 -0.000000218832 -1856.59666603757 -0.000000030112 -1856.59666603885 -0.000000001284 -1856.59666603902 -0.000000000169 -1856.59666603893 0.000000000089 -1856.59666603916 -0.000000000225 -1856.59666604 12 1.850601101088e+03 -9.618523204952e+03 3.282515024793e+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) PT1058722.600S 2023-04-29T03:33:04.000 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 0.554834 0.269538 0.254764 -0.259090 -0.049804 0.107040 -0.029061 -0.352088 -0.798295 0.064167 -0.135770 -0.243484 -0.372861 -0.753420 -0.226354 -0.164984 -0.579585 1.353952 -0.745030 -0.596861 0.360143 -0.204347 -0.461204 -0.309414 -0.407954 0.147589 0.153545 0.141779 0.123081 0.155549 0.160869 0.142259 0.137225 0.167482 0.149621 0.138316 0.138612 0.242071 0.222594 0.153235 0.144282 0.151697 0.186832 0.174124 0.210603 0.161280 0.160684 0.161839 -0.00000 -101.57284 -88.87911 -19.21150 -19.14584 -14.37138 -14.37106 -10.35296 -10.29107 -10.28669 -10.24904 -10.22520 -10.20688 -10.20050 -10.18637 -10.18427 -10.18262 -10.18136 -10.18076 -10.16875 -10.16190 -10.15599 -10.15488 -10.15345 -10.15248 -10.14697 -9.48757 -7.96549 -7.25223 -7.24248 -7.24185 -5.92942 -5.92479 -5.92002 -1.15384 -1.06899 -1.05081 -0.91016 -0.87798 -0.85616 -0.83025 -0.82077 -0.80167 -0.77744 -0.76275 -0.75730 -0.74110 -0.71547 -0.69091 -0.67832 -0.64479 -0.62242 -0.61356 -0.60939 -0.60058 -0.57240 -0.57061 -0.55920 -0.54294 -0.52377 -0.51770 -0.50141 -0.48663 -0.47833 -0.47474 -0.47008 -0.46326 -0.46048 -0.45177 -0.44073 -0.43716 -0.42957 -0.42880 -0.42490 -0.42135 -0.39840 -0.39488 -0.39051 -0.38530 -0.37742 -0.37001 -0.36941 -0.36385 -0.36014 -0.35440 -0.34713 -0.34247 -0.33594 -0.33550 -0.32982 -0.32258 -0.32023 -0.31681 -0.31458 -0.31150 -0.30219 -0.29905 -0.27194 -0.26937 -0.26466 -0.25682 -0.07876 -0.06643 -0.02601 -0.02165 -0.01124 -0.00442 0.00107 0.00511 0.01007 0.01296 0.01977 0.02417 0.03057 0.03169 0.03248 0.03654 0.04090 0.04812 0.05185 0.05506 0.05683 0.06107 0.06285 0.06682 0.07002 0.07456 0.07957 0.08273 0.08395 0.08566 0.08613 0.09076 0.09343 0.09699 0.09848 0.09964 0.10167 0.10787 0.11309 0.11581 0.11678 0.12083 0.12496 0.12545 0.12692 0.12794 0.12979 0.13320 0.13639 0.13920 0.14167 0.14383 0.14809 0.15092 0.15419 0.15969 0.16268 0.16361 0.16753 0.16845 0.17043 0.17055 0.17533 0.17864 0.18065 0.18330 0.18631 0.19083 0.19261 0.19367 0.19858 0.20166 0.20289 0.20426 0.20546 0.20693 0.20887 0.21172 0.21368 0.21645 0.21826 0.21926 0.22124 0.22262 0.22703 0.22905 0.23072 0.23401 0.23430 0.23667 0.24022 0.24132 0.24520 0.24651 0.24858 0.25176 0.25579 0.25641 0.25833 0.26052 0.26551 0.26794 0.26933 0.27094 0.27330 0.27726 0.28229 0.28553 0.28738 0.29124 0.29151 0.29359 0.29618 0.30132 0.30323 0.30589 0.30635 0.31246 0.31326 0.31718 0.31999 0.32360 0.32851 0.32928 0.33220 0.33318 0.33667 0.33970 0.34269 0.34885 0.35226 0.35747 0.36147 0.36376 0.36735 0.37223 0.37472 0.37852 0.38486 0.38804 0.39270 0.39931 0.40231 0.40800 0.41556 0.41832 0.42505 0.42917 0.43848 0.44189 0.44523 0.45194 0.45742 0.47095 0.47250 0.48029 0.48596 0.48874 0.49435 0.50147 0.50807 0.50873 0.51727 0.52165 0.52743 0.52926 0.54282 0.54407 0.55133 0.56087 0.56249 0.57106 0.57423 0.57733 0.58377 0.58693 0.58867 0.59374 0.59748 0.60093 0.60860 0.61939 0.62212 0.62790 0.63145 0.64088 0.64715 0.65482 0.65742 0.66156 0.66877 0.67399 0.67856 0.68186 0.68324 0.69074 0.69302 0.69721 0.70066 0.70349 0.70771 0.71138 0.71209 0.71761 0.72288 0.73165 0.73413 0.73565 0.73998 0.74379 0.74475 0.75493 0.76085 0.76367 0.76606 0.76947 0.77023 0.77553 0.77825 0.78324 0.78624 0.79472 0.80081 0.80522 0.80819 0.81925 0.82424 0.82947 0.83346 0.83821 0.84035 0.84918 0.85196 0.85568 0.86108 0.86346 0.87021 0.87769 0.88402 0.89015 0.89146 0.90271 0.91047 0.91332 0.91904 0.92536 0.92946 0.93346 0.93646 0.95032 0.95323 0.96457 0.96784 0.97482 0.98116 0.98488 0.98814 0.99667 1.01330 1.01672 1.02702 1.03126 1.03586 1.04927 1.05872 1.06241 1.06873 1.07311 1.08091 1.08904 1.09527 1.10982 1.11203 1.11469 1.12734 1.13171 1.13371 1.15189 1.16392 1.16549 1.16746 1.18415 1.18586 1.19489 1.20343 1.20797 1.21689 1.22982 1.23754 1.25059 1.26321 1.28206 1.28522 1.29374 1.30561 1.30786 1.32073 1.33587 1.34401 1.34895 1.35930 1.36982 1.39262 1.41049 1.41791 1.43151 1.43938 1.46747 1.47078 1.49534 1.49786 1.50333 1.50859 1.51476 1.52609 1.53842 1.54161 1.55260 1.55969 1.56679 1.56878 1.57479 1.57944 1.58357 1.58995 1.59475 1.59978 1.60448 1.61033 1.61458 1.61779 1.62197 1.62791 1.63191 1.64084 1.64755 1.65489 1.65874 1.66326 1.67347 1.67593 1.67684 1.68334 1.69836 1.70158 1.70567 1.72270 1.72585 1.72995 1.73452 1.74190 1.74643 1.75542 1.76081 1.76397 1.76629 1.76974 1.78099 1.78692 1.78969 1.79857 1.80478 1.81290 1.81598 1.81993 1.82786 1.83641 1.84052 1.85459 1.86634 1.87341 1.87837 1.88039 1.89198 1.90712 1.91051 1.91689 1.92471 1.93607 1.94600 1.96103 1.96363 1.97269 1.98772 1.99236 2.00134 2.00600 2.01570 2.02319 2.03549 2.03698 2.04739 2.06583 2.07519 2.07987 2.08335 2.09692 2.10655 2.11191 2.11982 2.12488 2.13377 2.15008 2.15562 2.18082 2.18794 2.21254 2.21978 2.22885 2.24334 2.26148 2.26948 2.28065 2.28835 2.29481 2.30446 2.30696 2.32740 2.34885 2.35319 2.35900 2.36197 2.37090 2.38326 2.40604 2.40843 2.41949 2.43333 2.44014 2.44478 2.45052 2.45971 2.46926 2.48554 2.49215 2.50778 2.52149 2.54815 2.55656 2.56444 2.57336 2.58495 2.59677 2.60042 2.60786 2.61380 2.62388 2.63700 2.63897 2.64456 2.65486 2.65833 2.66640 2.68330 2.69198 2.70047 2.70821 2.71284 2.71804 2.73023 2.73688 2.74103 2.75078 2.76069 2.76750 2.77032 2.77407 2.77961 2.78195 2.79137 2.80391 2.80963 2.81535 2.82063 2.82660 2.83142 2.83948 2.84552 2.85609 2.86971 2.87257 2.87843 2.88200 2.88975 2.89779 2.90197 2.91159 2.92476 2.93256 2.93985 2.94888 2.95923 2.97991 2.98235 2.98909 3.01120 3.01846 3.03296 3.04250 3.06184 3.07216 3.09142 3.10832 3.12921 3.13827 3.16033 3.17606 3.18138 3.20593 3.21115 3.23164 3.24579 3.27387 3.28534 3.31391 3.32996 3.36343 3.37566 3.38086 3.40972 3.42388 3.44494 3.50654 3.53720 3.54135 3.55892 3.58926 3.63225 3.66411 3.70972 3.74183 3.75944 3.78797 3.80324 3.81917 3.82296 3.85290 3.86240 3.88536 3.89857 3.90923 3.92711 3.99295 4.02483 4.03534 4.05074 4.05832 4.07279 4.08830 4.12169 4.16207 4.16954 4.17872 4.21757 4.23053 4.28125 4.34708 4.40627 4.43826 4.58806 4.62065 4.84578 5.07776 5.15913 5.21528 5.37650 5.55667 5.67177 5.89492 7.97734 9.78548 17.32990 17.48258 17.51511 23.62060 23.73617 23.80601 23.84934 23.88907 23.89842 23.91574 23.92761 23.93776 23.95396 23.96569 23.96981 23.97614 24.00231 24.01989 24.07099 24.09902 24.10405 24.18989 25.91429 26.08810 26.71745 35.56248 35.60866 49.93935 49.96894 189.15065 215.77966 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 0.573242 0.240475 0.246864 -0.250591 -0.065831 0.180382 -0.085653 -0.257991 -0.799475 -0.013599 -0.100833 -0.221576 -0.379865 -0.759558 -0.207409 -0.195397 -0.597203 1.526339 -0.836049 -0.607344 0.441939 -0.240261 -0.490681 -0.306199 -0.546104 0.146751 0.150036 0.140818 0.121416 0.159343 0.161205 0.132690 0.135612 0.167051 0.148417 0.157921 0.138225 0.241118 0.221231 0.155036 0.143070 0.152771 0.195107 0.179557 0.214975 0.163424 0.162365 0.164238 -0.00000 2.56062854e+00 2.45977645e-01 1.97513643e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5085 0.6252 5.0203 8.2434 -168.8672 -167.2575 -172.1610 11.7941 -4.5484 -5.8268 0.5614 2.1711 -2.7324 11.7941 -4.5484 -5.8268 116.9322 37.9085 29.5778 10.4809 -14.2203 24.8347 17.6793 -3.4504 33.5977 -30.5196 -5804.6407 -3550.0168 -3193.8643 113.9355 -64.6807 187.0703 -36.6194 7.1938 18.9028 -1545.2740 -1499.7336 -1242.2202 -46.1973 -2.6529 28.2123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.596666 9.468E-9 5.247E-5 -3.4885085,-7.5532169,11.0417254,0.8429805,-3.7266241,0.6134489 C01 [X(C19H23Cl1N2O2S1)] 3.1674915 -0.6214378 -0.3151196 -0.000049179 0.000005016 -0.000009497 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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:-3.6023,.9895,2.895;1.1976,-3.6829,-.0392;.0523,-1.344,.1721;-1.3358,-3.1348,.3812;-2.0313,1.5109,-.6033;-2.7603,1.6314,.5047;3.1461,.6347,.5715;2.1434,1.1746,1.598;3.8892,-.632,1.0286;1.4143,2.4358,1.1273;2.9964,-1.8747,1.1893;.379,2.9504,2.1322;2.565,-2.4486,-.1614;-.3968,4.1679,1.6261;-.2317,-2.6819,.2189;-.9644,-.4185,.2905;-1.1519,.5148,-.7506;-.376,.4837,-2.0111;-.1276,-.7211,-2.6832;.1141,1.6814,-2.5487;-1.707,-.3147,1.4402;.6064,-.7268,-3.8659;.855,1.6706,-3.7271;1.106,.4672,-4.3868;-2.608,.7506,1.4732;3.8871,1.4143,.3576;2.6262,.4471,-.3752;2.6684,1.3854,2.5391;1.3979,.4063,1.829;4.3752,-.4285,1.9901;4.6952,-.8593,.3203;.9163,2.2273,.1736;2.1461,3.2279,.921;3.5335,-2.6497,1.7445;2.1154,-1.6201,1.7827;-.3246,2.1433,2.3674;.882,3.2,3.0749;2.2421,-1.684,-.8657;3.3769,-3.0107,-.6298;-.9326,3.9372,.7002;.2767,5.0075,1.4217;-1.1363,4.5048,2.3593;-.5277,-1.6514,-2.3003;-.0763,2.615,-2.0342;-1.5791,-.996,2.2695;.7842,-1.6638,-4.3817;1.2387,2.6021,-4.1283;1.6838,.46,-5.3045; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization pyridate CONF419 octanol 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 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:-3.6023,.9895,2.895;1.1976,-3.6829,-.0392;.0523,-1.344,.1721;-1.3358,-3.1348,.3812;-2.0313,1.5109,-.6033;-2.7603,1.6314,.5047;3.1461,.6347,.5715;2.1434,1.1746,1.598;3.8892,-.632,1.0286;1.4143,2.4358,1.1273;2.9964,-1.8747,1.1893;.379,2.9504,2.1322;2.565,-2.4486,-.1614;-.3968,4.1679,1.6261;-.2317,-2.6819,.2189;-.9644,-.4185,.2905;-1.1519,.5148,-.7506;-.376,.4837,-2.0111;-.1276,-.7211,-2.6832;.1141,1.6814,-2.5487;-1.707,-.3147,1.4402;.6064,-.7268,-3.8659;.855,1.6706,-3.7271;1.106,.4672,-4.3868;-2.608,.7506,1.4732;3.8871,1.4143,.3576;2.6262,.4471,-.3752;2.6684,1.3854,2.5391;1.3979,.4063,1.829;4.3752,-.4285,1.9901;4.6952,-.8593,.3203;.9163,2.2273,.1736;2.1461,3.2279,.921;3.5335,-2.6497,1.7445;2.1154,-1.6201,1.7827;-.3246,2.1433,2.3674;.882,3.2,3.0749;2.2421,-1.684,-.8657;3.3769,-3.0107,-.6298;-.9326,3.9372,.7002;.2767,5.0075,1.4217;-1.1363,4.5048,2.3593;-.5277,-1.6514,-2.3003;-.0763,2.615,-2.0342;-1.5791,-.996,2.2695;.7842,-1.6638,-4.3817;1.2387,2.6021,-4.1283;1.6838,.46,-5.3045; Optimization pyridate CONF419 octanol 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/octanol/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 1.7514 1.8462 1.764 1.3684 1.3799 1.2044 1.3318 1.3369 1.3179 1.5331 1.538 1.0966 1.0963 1.5309 1.098 1.0952 1.5385 1.0963 1.0969 1.5318 1.096 1.098 1.5297 1.0942 1.0923 1.5298 1.0962 1.0972 1.0885 1.093 1.0943 1.0956 1.0945 1.4108 1.3726 1.4805 1.4018 1.4013 1.392 1.0826 1.392 1.0829 1.3956 1.0809 1.3952 1.0843 1.3952 1.0843 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 103.3178 119.9928 121.273 119.1883 114.0188 108.7958 109.1633 108.4833 110.174 105.8765 113.3153 109.1938 109.8371 109.4543 108.5781 106.2163 114.5766 108.7795 109.498 108.3937 109.0548 106.2025 113.389 109.0986 109.5536 109.1269 109.3545 106.0553 111.9916 109.8948 109.6676 108.7046 109.8537 106.5766 113.1455 109.1 109.2766 109.3553 109.6129 106.1071 113.6577 107.0255 103.5724 113.0476 111.217 107.7124 111.1243 111.0916 111.4685 107.742 107.5081 107.7256 112.4406 123.3042 124.2266 118.5752 121.4144 119.7474 119.9382 117.0172 123.0055 121.2772 119.467 119.2547 120.2878 120.2295 119.4627 120.2854 119.5458 120.1639 115.2649 122.0672 122.6464 120.1682 119.6135 120.2179 120.1786 119.6647 120.1564 119.8176 120.0688 120.1129 116.09 119.3294 124.5688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 76.6387 -48.8933 -162.5496 3.7119 -178.1591 176.8962 -1.2125 -122.2031 63.7051 0.0836 -1.2387 -179.0344 179.7743 1.0374 179.9415 57.662 -58.438 58.7234 -63.5561 -179.6561 -56.377 -178.6565 65.2435 66.2712 -55.1953 -170.8565 -172.3374 66.1962 -49.465 -56.8627 -178.3291 66.0097 178.1042 56.2642 -59.4299 -59.7613 178.3986 62.7045 55.781 -66.0591 178.2468 73.0776 -165.9946 -49.1515 -165.2449 -44.317 72.526 -50.0336 70.8943 -172.2627 -177.0323 -55.0633 60.5403 -55.2081 66.761 -177.6355 60.3915 -177.6394 -62.0359 -166.6814 -44.4203 76.9012 71.7044 -166.0345 -44.713 -44.5586 77.7025 -160.976 59.4043 -60.54 179.3053 -62.4216 177.634 57.4794 -178.3558 61.6999 -58.4548 -172.8592 4.7991 1.3337 178.992 173.7225 -4.6348 -0.3012 -178.6586 -138.9213 40.7028 43.3565 -137.0195 -179.8949 1.7396 0.4802 -177.8852 179.4745 0.2758 -0.8938 179.9075 0.3337 -179.432 178.7116 -1.0541 0.4949 -179.3265 179.6885 -0.1328 -179.5913 -0.8924 -1.2445 177.4544 -0.739 179.5529 179.0253 -0.6828 0.3252 -179.9668 -179.8544 -0.1463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00065 0.00239 0.00271 0.00368 0.00420 0.00475 0.00553 0.00625 0.01052 0.01201 0.01339 0.01573 0.01668 0.01781 0.01902 0.02145 0.02282 0.02393 0.02495 0.02595 0.02705 0.02801 0.02853 0.02953 0.03198 0.03400 0.03617 0.03697 0.03768 0.03795 0.03839 0.03877 0.03897 0.03939 0.04028 0.04069 0.04188 0.04332 0.04418 0.04518 0.04561 0.04703 0.06680 0.06929 0.07057 0.07159 0.07245 0.07322 0.07451 0.08148 0.09081 0.09924 0.10649 0.10848 0.11075 0.11171 0.11523 0.11856 0.12020 0.12042 0.12223 0.12542 0.12808 0.13372 0.13707 0.13748 0.15301 0.15734 0.15877 0.16024 0.17060 0.17533 0.18320 0.18641 0.18857 0.19259 0.19348 0.19412 0.19784 0.21015 0.21509 0.22046 0.22276 0.22613 0.22891 0.24562 0.24968 0.26426 0.26807 0.27458 0.27595 0.28105 0.28227 0.29237 0.29679 0.30225 0.31377 0.31636 0.31699 0.31947 0.32102 0.32143 0.32211 0.32493 0.32741 0.32777 0.32887 0.32996 0.33117 0.33258 0.33321 0.33600 0.33683 0.33934 0.34026 0.34644 0.35053 0.35556 0.35614 0.35773 0.36106 0.36705 0.36778 0.38075 0.40863 0.41253 0.42354 0.45219 0.45798 0.46179 0.49125 0.50263 0.50837 0.52947 0.56234 0.82753 0.83887 3.04362 Angle between quadratic step and forces= 81.57 degrees. 1 2 3 4 0.06806883 0.00267409 0.00000260 0.00000000 0.00073809 0.00000221 0.00000207 0.00000207 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 3.30962 3.48879 3.33338 2.58593 2.60771 2.27599 2.51671 2.52628 2.49051 2.89717 2.90647 2.07231 2.07170 2.89294 2.07501 2.06963 2.90739 2.07179 2.07279 2.89476 2.07106 2.07493 2.89071 2.06773 2.06417 2.89096 2.07153 2.07343 2.05699 2.06539 2.06800 2.07036 2.06838 2.66600 2.59385 2.79777 2.64893 2.64809 2.63049 2.04589 2.63055 2.04630 2.63723 2.04259 2.63647 2.04898 2.63652 2.04907 2.04938 1.80324 2.09427 2.11661 2.08023 1.99000 1.89884 1.90526 1.89339 1.92290 1.84789 1.97773 1.90579 1.91702 1.91034 1.89504 1.85382 1.99974 1.89856 1.91110 1.89183 1.90336 1.85358 1.97901 1.90413 1.91207 1.90462 1.90860 1.85101 1.95462 1.91803 1.91406 1.89725 1.91731 1.86011 1.97476 1.90415 1.90724 1.90861 1.91311 1.85192 1.98370 1.86795 1.80768 1.97305 1.94110 1.87994 1.93949 1.93891 1.94549 1.88045 1.87637 1.88017 1.96246 2.15206 2.16816 2.06953 2.11908 2.08999 2.09332 2.04234 2.14685 2.11669 2.08509 2.08139 2.09942 2.09840 2.08502 2.09938 2.08647 2.09726 2.01175 2.13048 2.14058 2.09733 2.08765 2.09820 2.09751 2.08854 2.09712 2.09121 2.09560 2.09637 2.02615 2.08269 2.17414 1.33760 -0.85335 -2.83703 0.06478 -3.10946 3.08742 -0.02116 -2.13285 1.11186 0.00146 -0.02162 -3.12474 3.13765 0.01811 3.14057 1.00639 -1.01994 1.02492 -1.10926 -3.13559 -0.98396 -3.11814 1.13871 1.15665 -0.96334 -2.98201 -3.00786 1.15534 -0.86333 -0.99244 -3.11243 1.15209 3.10851 0.98200 -1.03725 -1.04303 3.11364 1.09440 0.97356 -1.15295 3.11099 1.27544 -2.89715 -0.85786 -2.88407 -0.77348 1.26582 -0.87325 1.23734 -3.00655 -3.08980 -0.96104 1.05663 -0.96356 1.16520 -3.10032 1.05403 -3.10039 -1.08273 -2.90914 -0.77528 1.34218 1.25148 -2.89785 -0.78039 -0.77769 1.35616 -2.80956 1.03680 -1.05662 3.12947 -1.08946 3.10030 1.00320 -3.11290 1.07687 -1.02023 -3.01696 0.08376 0.02328 3.12400 3.03203 -0.08089 -0.00526 -3.11818 -2.42463 0.71040 0.75671 -2.39144 -3.13976 0.03036 0.00838 -3.10468 3.13242 0.00481 -0.01560 3.13998 0.00582 -3.13168 3.11911 -0.01840 0.00864 -3.12984 3.13616 -0.00232 -3.13446 -0.01558 -0.02172 3.09716 -0.01290 3.13379 3.12458 -0.01192 0.00568 -3.14101 -3.13905 -0.00255 0.00002 0.00008 0.00004 -0.00004 -0.00019 0.00013 0.00002 0.00007 0.00007 0.00008 0.00008 0.00002 0.00008 -0.00001 0.00004 0.00003 0.00005 -0.00000 0.00001 -0.00002 -0.00010 0.00001 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00000 0.00004 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-3.11382 -2.43824 0.70152 0.74985 -2.39358 -3.13580 0.03416 0.00763 -3.10559 3.12872 0.00121 -0.01467 3.14101 0.00625 -3.13196 3.11980 -0.01842 0.00784 -3.13008 3.13526 -0.00266 -3.13292 -0.01255 -0.02138 3.09899 -0.01319 3.13311 3.12500 -0.01188 0.00615 -3.14015 -3.13913 -0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000048 0.286237 0.068273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.783553e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2628.8767268848 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 -0.0634201217 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.313017 0.000000 5.120105 2.612836 0.000000 5.335381 2.625865 2.275340 0.000000 3.870156 6.141688 3.618465 4.799552 0.000000 2.614273 6.648503 4.107812 4.976015 1.331788 0.000000 7.146036 4.776175 3.694185 5.859428 5.380858 5.990297 0.000000 5.893236 5.212560 3.570680 5.670681 4.731486 5.044839 1.533117 0.000000 7.888916 4.206323 3.995321 5.829534 6.504396 7.043630 1.538037 2.575962 0.000000 5.512098 6.232706 4.129752 6.257104 3.965206 4.296792 2.559665 1.530877 3.942811 0.000000 7.392982 2.831051 3.159808 4.583567 6.320884 6.775007 2.588620 3.192602 1.538523 4.592032 0.000000 4.503074 7.027513 4.731892 6.560174 3.919763 3.774089 3.931294 2.559681 5.135422 1.531840 5.569645 0.000000 7.693991 1.846189 2.764955 3.997664 6.082641 6.741519 3.222026 4.049760 2.543548 5.180896 1.529695 6.260013 0.000000 4.689107 8.182360 5.718153 7.467324 3.834227 3.643862 5.113497 3.925972 6.462615 2.555229 6.943864 1.529833 7.466248 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4.939432 8.316293 7.003026 8.175619 4.128599 6.228417 6.172444 4.923306 4.847850 7.406115 8.181584 3.765370 3.804453 8.565745 6.958534 2.497141 2.507649 7.753491 9.262115 1.765297 1.768759 0.000000 6.589299 3.495275 2.558088 3.169231 3.891120 4.860972 5.193359 5.506184 5.624071 5.676750 4.964588 6.453355 3.843867 7.021255 2.737856 2.902273 2.735645 2.159888 1.082638 3.403068 4.143603 2.142952 3.870840 3.392746 4.933195 5.996109 4.249358 6.546519 4.999335 6.628829 5.896970 4.821773 6.429156 5.818097 4.863978 6.019018 7.376689 3.119489 4.459144 6.356028 7.670776 7.744777 0.000000 6.274679 6.728055 4.534093 6.362392 2.662376 3.823252 4.592958 4.493800 5.970641 3.499902 6.323711 4.204597 6.010240 3.988969 5.758186 3.923673 2.686091 2.152386 3.399011 1.082853 4.828412 3.871549 2.150610 3.397913 4.710295 4.782326 3.841242 5.473570 4.687803 6.728517 6.354649 2.451512 3.748058 7.417894 6.108048 4.433712 5.230936 5.022113 6.748665 3.155696 4.218010 4.898760 4.298411 0.000000 2.902920 4.501069 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1.084323 2.154596 7.042835 5.343050 4.544747 6.926678 6.351071 7.513778 6.612044 4.330223 5.168223 8.205899 7.316835 6.696887 7.236723 5.479228 6.950855 5.460009 6.124831 7.165900 4.955158 2.472797 7.862484 4.297541 0.000000 9.770147 6.717457 5.992487 7.373440 6.083424 7.407402 6.057782 6.954569 6.794451 6.733880 7.024466 7.950451 5.973896 8.130870 6.636854 6.252170 5.364945 3.884575 3.398155 3.398601 7.588786 2.153777 2.154271 1.084487 8.027541 6.150128 5.018567 7.959136 7.139410 7.825830 6.515158 5.807067 6.828758 7.923328 7.398773 8.107120 8.852351 4.960945 6.063352 7.415766 8.240222 9.113079 4.286478 4.293860 8.374536 2.484259 2.484004 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:-4.3118,-1.8113,-.863;2.9713,-2.4141,-.5944;.7383,-1.0628,-.474;.8121,-2.6897,-2.063;-1.933,1.1924,-1.4076;-3.0057,.41,-1.3033;1.3585,.5358,2.7982;-.1013,.0674,2.8074;2.3727,-.5694,3.1382;-1.0967,1.18,2.4684;2.4618,-1.6985,2.097;-2.5521,.7035,2.4319;3.1743,-1.2463,.8211;-3.5345,1.8023,2.0223;1.3307,-2.0908,-1.1558;-.5248,-.6361,-.8302;-.7024,.7147,-1.1964;.4205,1.6722,-1.316;1.6211,1.3112,-1.943;.2798,2.9675,-.8001;-1.6163,-1.4609,-.7193;2.6644,2.2273,-2.0421;1.3285,3.8781,-.8935;2.5241,3.5099,-1.5112;-2.8472,-.8587,-.9839;1.4733,1.3487,3.5252;1.5899,.9733,1.82;-.3406,-.349,3.7948;-.234,-.7498,2.0905;2.1029,-1.0107,4.1049;3.3669,-.1256,3.2712;-.8354,1.6106,1.4951;-.9989,1.9953,3.1973;3.0032,-2.5512,2.5178;1.4582,-2.0554,1.8548;-2.6367,-.138,1.7344;-2.8294,.3105,3.4181;2.8486,-.2669,.4755;4.2568,-1.2047,.9661;-3.2977,2.1924,1.0276;-3.5034,2.6414,2.7261;-4.5632,1.4295,1.9934;1.7344,.326,-2.3773;-.6462,3.2518,-.3162;-1.5256,-2.4958,-.4208;3.585,1.9395,-2.5375;1.2126,4.8742,-.4812;3.3406,4.22,-1.583; 0.2113821 0.1554431 0.1440459 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= 1.13D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.37D-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= 723 723 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59666603917 -1856.59666603926 -0.000000000091 -1856.59666604 2 1.850601102074e+03 -9.618523208270e+03 3.282515027126e+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= 9.8629, EpsInf= 2.0435) 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= 3.56D+02 6.87D+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= 6.21D+01 1.51D+00. 144 vectors produced by pass 2 Test12= 6.02D-14 1.00D-09 XBig12= 5.73D-01 6.58D-02. 144 vectors produced by pass 3 Test12= 6.02D-14 1.00D-09 XBig12= 2.83D-03 3.59D-03. 144 vectors produced by pass 4 Test12= 6.02D-14 1.00D-09 XBig12= 7.82D-06 1.85D-04. 119 vectors produced by pass 5 Test12= 6.02D-14 1.00D-09 XBig12= 1.52D-08 8.50D-06. 43 vectors produced by pass 6 Test12= 6.02D-14 1.00D-09 XBig12= 2.62D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 6.02D-14 1.00D-09 XBig12= 3.80D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.261 35.060 392.885 -5.203 11.470 298.699 492.416 35.983 446.963 -3.475 15.980 332.284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57068.800S 2023-04-29T05:32:10.000 -101.57284 -88.87911 -19.21150 -19.14584 -14.37138 -14.37106 -10.35296 -10.29107 -10.28669 -10.24904 -10.22520 -10.20688 -10.20050 -10.18637 -10.18427 -10.18262 -10.18136 -10.18076 -10.16875 -10.16190 -10.15599 -10.15488 -10.15345 -10.15248 -10.14697 -9.48757 -7.96549 -7.25223 -7.24248 -7.24185 -5.92942 -5.92479 -5.92002 -1.15384 -1.06899 -1.05081 -0.91016 -0.87798 -0.85616 -0.83025 -0.82077 -0.80167 -0.77744 -0.76275 -0.75730 -0.74110 -0.71547 -0.69091 -0.67832 -0.64479 -0.62242 -0.61356 -0.60939 -0.60058 -0.57240 -0.57061 -0.55920 -0.54294 -0.52377 -0.51770 -0.50141 -0.48663 -0.47833 -0.47474 -0.47008 -0.46326 -0.46048 -0.45177 -0.44073 -0.43716 -0.42957 -0.42880 -0.42490 -0.42135 -0.39840 -0.39488 -0.39051 -0.38530 -0.37742 -0.37001 -0.36941 -0.36385 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189.15065 215.77966 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 0.573242 0.240475 0.246864 -0.250591 -0.065831 0.180381 -0.085653 -0.257991 -0.799475 -0.013599 -0.100833 -0.221576 -0.379865 -0.759558 -0.207409 -0.195397 -0.597203 1.526338 -0.836049 -0.607344 0.441940 -0.240261 -0.490681 -0.306199 -0.546104 0.146751 0.150036 0.140818 0.121416 0.159343 0.161205 0.132690 0.135612 0.167051 0.148417 0.157921 0.138225 0.241118 0.221231 0.155036 0.143070 0.152771 0.195107 0.179557 0.214975 0.163424 0.162365 0.164238 -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 0.573242 0.240475 0.246864 -0.250591 -0.065831 0.180381 0.211134 0.004243 -0.478927 0.254704 0.214635 0.074569 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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=n-Octanol) 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 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oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyridate CONF419 octanol 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 2628.8767268848 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 -0.0634201217 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.313017 0.000000 5.120105 2.612836 0.000000 5.335381 2.625865 2.275340 0.000000 3.870156 6.141688 3.618465 4.799552 0.000000 2.614273 6.648503 4.107812 4.976015 1.331788 0.000000 7.146036 4.776175 3.694185 5.859428 5.380858 5.990297 0.000000 5.893236 5.212560 3.570680 5.670681 4.731486 5.044839 1.533117 0.000000 7.888916 4.206323 3.995321 5.829534 6.504396 7.043630 1.538037 2.575962 0.000000 5.512098 6.232706 4.129752 6.257104 3.965206 4.296792 2.559665 1.530877 3.942811 0.000000 7.392982 2.831051 3.159808 4.583567 6.320884 6.775007 2.588620 3.192602 1.538523 4.592032 0.000000 4.503074 7.027513 4.731892 6.560174 3.919763 3.774089 3.931294 2.559681 5.135422 1.531840 5.569645 0.000000 7.693991 1.846189 2.764955 3.997664 6.082641 6.741519 3.222026 4.049760 2.543548 5.180896 1.529695 6.260013 0.000000 4.689107 8.182360 5.718153 7.467324 3.834227 3.643862 5.113497 3.925972 6.462615 2.555229 6.943864 1.529833 7.466248 0.000000 5.657030 1.763951 1.368415 1.204401 4.636172 5.007953 4.746943 4.734504 4.673228 5.452067 3.466114 5.979629 2.832007 6.994777 0.000000 3.965385 3.929301 1.379939 2.743020 2.379072 2.733699 4.252641 3.729124 4.914044 3.808675 4.314680 4.067701 4.096581 4.810553 2.380065 0.000000 4.418160 4.862903 2.399355 3.825512 1.336852 2.325792 4.498417 4.100067 5.467510 3.715176 5.165448 4.072629 4.790021 4.423108 3.464912 1.410787 0.000000 5.893639 4.870862 2.879280 4.442694 2.403594 3.651242 4.370105 4.455331 5.354990 4.106784 5.213179 4.880738 4.546248 5.177174 3.874797 2.541211 1.480516 0.000000 6.790897 4.185641 2.928001 4.083638 3.596119 4.756902 4.811309 5.203810 5.469915 5.183023 5.107491 6.076567 4.073500 6.522647 3.503900 3.104022 2.512322 1.401751 0.000000 6.627526 6.020610 4.069365 5.820810 2.901077 4.193794 4.474879 4.644318 5.692108 3.971517 5.909812 4.857099 5.363051 4.885961 5.178484 3.692431 2.489326 1.401309 2.418354 0.000000 2.722014 4.687287 2.400584 3.035216 2.759357 2.402429 5.020846 4.131440 5.620267 4.172023 4.961738 3.935830 5.036736 4.673829 3.045004 1.372609 2.407494 3.784280 4.434253 4.817906 0.000000 8.146742 4.871608 4.122365 5.254392 4.754969 5.999859 5.291022 5.985979 5.894253 5.965523 5.708346 7.039260 4.530330 7.424751 4.605448 4.454079 3.786651 2.422962 1.391996 2.788700 5.803221 0.000000 8.011486 6.509931 4.993651 6.691022 4.256097 5.565994 4.980023 5.501118 6.093044 4.946098 6.428521 6.016307 5.710158 6.038215 5.974585 4.880206 3.771368 2.422574 2.788486 1.392025 6.099743 2.414285 0.000000 8.687112 6.011148 5.017427 6.455251 5.024644 6.342770 5.364248 6.115066 6.187159 5.863125 6.336465 7.013736 5.337033 7.218642 5.737409 5.191215 4.280484 2.800096 2.415789 2.415966 6.517585 1.395158 1.395187 0.000000 1.751376 6.035381 3.627277 4.231687 2.285283 1.317920 5.825468 4.771923 6.657483 4.374762 6.195305 3.767671 6.298092 4.073173 4.359123 2.338118 2.668509 4.146493 5.059039 4.944852 1.395564 6.404790 6.315207 6.943607 0.000000 7.918989 5.776900 4.727447 6.926268 5.996658 6.652571 1.096617 2.153229 2.153497 2.783982 3.507454 4.220877 4.115685 5.248175 5.810495 5.186624 5.237260 4.964893 5.470261 4.770028 5.954456 5.760637 5.093495 5.580350 6.623527 0.000000 7.055704 4.383092 3.183252 5.394418 4.782872 5.584896 1.096297 2.157723 2.174957 2.771466 2.824110 4.195642 2.904227 5.194984 4.279133 3.753034 3.797340 3.419109 3.778206 3.543719 4.759518 4.200315 3.983602 4.289991 5.559256 1.749917 0.000000 6.293233 5.873533 4.460530 6.412619 5.654835 5.802552 2.159412 1.098047 2.800287 2.160789 3.543630 2.802855 4.690677 4.239251 5.507819 4.637599 5.116119 5.548436 6.287046 5.700656 4.820943 7.052467 6.529538 7.159053 5.420222 2.499056 3.061921 0.000000 5.145779 4.500220 2.760386 4.701985 4.346921 4.532696 2.165522 1.095200 2.815113 2.147412 2.857814 2.757265 3.670674 4.172753 3.845103 2.937331 3.628751 4.230689 4.894684 4.736872 3.211165 5.860234 5.723918 6.222918 4.036385 3.062194 2.523649 1.754094 0.000000 8.152905 4.980579 4.778154 6.521314 7.178417 7.573916 2.157128 2.775680 1.096343 4.208912 2.152559 5.235112 3.462124 6.635587 5.425657 5.603556 6.240999 6.278099 6.496142 6.573333 6.108040 6.970312 7.034484 7.221775 7.100822 2.509816 3.069250 2.550438 3.096250 0.000000 8.882364 4.509505 4.670555 6.446293 7.191452 7.862712 2.166765 3.504413 1.096876 4.719437 2.161499 6.035439 2.701060 7.273686 5.254168 5.676870 6.101174 5.740710 5.683265 5.972673 6.522234 5.853232 6.126104 6.066180 7.566878 2.413216 2.543892 3.750974 3.840571 1.753912 0.000000 5.418143 5.920724 3.674350 5.819519 3.131324 3.739303 2.768856 2.154674 4.212381 1.095956 4.710011 2.155882 4.969263 2.756835 5.041771 3.248265 2.839773 3.079446 4.236029 2.890054 3.866233 5.014014 3.940689 4.891945 4.036120 3.085485 2.528574 3.061696 2.507609 4.724002 4.881431 0.000000 6.477050 7.041435 5.084102 7.273204 4.766812 5.176444 2.801224 2.162027 4.236583 1.098004 5.179897 2.160323 5.793917 2.801305 6.408790 4.834243 4.586113 4.742253 5.809888 4.308087 5.259894 6.397273 5.069198 6.072568 5.389235 2.576363 3.105377 2.507201 3.057101 4.413724 4.854276 1.752812 0.000000 8.092391 3.115319 4.036805 5.079710 7.334111 7.712054 3.508989 4.071731 2.170267 5.543784 1.094198 6.439075 2.147271 7.870225 4.062600 5.227138 6.180009 6.261441 6.060270 6.991520 5.745208 6.613745 7.468420 7.293807 7.025148 4.308641 3.860900 4.202559 3.729165 2.387979 2.565824 5.753399 6.095006 0.000000 6.382746 2.901164 2.631873 4.021076 5.717648 5.998146 2.759290 2.800999 2.165969 4.167908 1.092314 4.901706 2.160571 6.311649 3.013563 3.627075 4.653081 5.002569 5.077749 5.802257 4.053665 5.914579 6.540318 6.590792 5.293979 3.791798 3.031712 3.148164 2.150186 2.563125 3.061561 4.339288 4.924147 1.752826 0.000000 3.514704 6.484896 4.137986 5.729398 3.483920 3.108749 4.188897 2.760712 5.220190 2.155723 5.344262 1.096208 5.985798 2.157236 5.282727 3.359439 3.613632 4.682746 5.809660 4.957175 2.968565 6.925216 6.225562 7.104585 2.820125 4.723264 4.371054 3.092206 2.504838 5.370693 6.197164 2.521833 3.061542 6.184295 4.523148 0.000000 5.002774 7.561165 5.455498 7.232135 4.986880 4.725737 4.239500 2.806138 5.283361 2.158735 5.811871 1.097211 6.723962 2.161276 6.632721 4.924979 5.097159 5.901487 7.039124 5.875368 4.661298 7.979343 6.971804 7.949499 4.554645 4.427514 4.745871 2.602086 3.102095 5.152152 6.213358 3.060161 2.497595 6.558858 5.140450 1.752975 0.000000 7.446372 2.402099 2.447095 4.057230 5.342157 6.155823 2.873920 3.775099 2.721796 4.650843 2.197402 5.825512 1.088510 6.886078 2.879538 3.635992 4.045720 3.586784 3.137812 4.322809 4.773722 3.548651 4.622240 4.279734 5.909438 3.715076 2.220340 4.603881 3.513340 3.779134 2.846839 4.258640 5.227685 3.068104 2.652263 5.629355 6.421174 0.000000 8.782647 2.355849 3.804442 4.821468 7.049377 7.778205 3.845184 4.899111 2.944700 6.050061 2.178220 7.221525 1.092957 8.417948 3.721534 5.139364 5.740538 5.310547 4.662562 6.028517 6.115511 4.833598 6.153652 5.600608 7.374832 4.562420 3.547517 5.465299 4.651636 3.811603 2.696173 5.842584 6.545226 2.406701 3.057028 7.017682 7.649921 1.761622 0.000000 4.542354 7.946733 5.398148 7.090622 2.965279 2.948794 5.249659 4.230792 6.650910 2.818646 7.032340 2.178225 7.331647 1.094336 6.673420 4.375044 3.723623 4.425805 5.813360 4.091409 4.384675 6.706045 5.285263 6.486508 3.682192 5.450871 5.099219 4.781226 4.378641 6.992515 7.404252 2.572881 3.167104 8.026384 6.430053 2.523284 3.078169 6.642956 8.283310 0.000000 5.775968 8.860330 6.477157 8.365369 4.653315 4.632772 5.298795 4.266890 6.708775 2.827428 7.403675 2.178758 7.958306 1.095585 7.799432 5.679931 5.190736 5.716178 7.059045 5.182001 5.679860 7.807009 6.162691 7.418925 5.142497 5.203660 5.435575 4.481980 4.753290 6.831546 7.426645 3.113897 2.629105 8.327216 6.887388 3.075604 2.523169 7.339687 8.838006 1.768781 0.000000 4.327318 8.845311 6.356562 7.894093 4.305983 3.785988 6.042624 4.735682 7.308428 3.507783 7.690664 2.182675 8.270627 1.094537 7.553049 5.343126 5.058846 5.987343 7.331771 5.798604 4.939432 8.316293 7.003026 8.175619 4.128599 6.228417 6.172444 4.923306 4.847850 7.406115 8.181584 3.765370 3.804453 8.565745 6.958534 2.497141 2.507649 7.753491 9.262115 1.765297 1.768759 0.000000 6.589299 3.495275 2.558088 3.169231 3.891120 4.860972 5.193359 5.506184 5.624071 5.676750 4.964588 6.453355 3.843867 7.021255 2.737856 2.902273 2.735645 2.159888 1.082638 3.403068 4.143603 2.142952 3.870840 3.392746 4.933195 5.996109 4.249358 6.546519 4.999335 6.628829 5.896970 4.821773 6.429156 5.818097 4.863978 6.019018 7.376689 3.119489 4.459144 6.356028 7.670776 7.744777 0.000000 6.274679 6.728055 4.534093 6.362392 2.662376 3.823252 4.592958 4.493800 5.970641 3.499902 6.323711 4.204597 6.010240 3.988969 5.758186 3.923673 2.686091 2.152386 3.399011 1.082853 4.828412 3.871549 2.150610 3.397913 4.710295 4.782326 3.841242 5.473570 4.687803 6.728517 6.354649 2.451512 3.748058 7.417894 6.108048 4.433712 5.230936 5.022113 6.748665 3.155696 4.218010 4.898760 4.298411 0.000000 2.902920 4.501069 2.679856 2.863455 3.839593 3.378308 5.279232 4.361200 5.619115 4.694967 4.782714 4.407620 5.019242 5.336487 2.977064 2.151221 3.403883 4.686234 5.168371 5.766339 1.080891 6.518662 6.999687 7.325136 2.177935 6.272531 5.173209 4.876957 3.320148 5.987783 6.571565 4.583642 5.791197 5.398948 3.778323 3.382144 4.930731 4.990505 6.084963 5.216994 6.340747 5.519387 4.734822 5.815461 0.000000 8.901228 4.806807 4.623324 5.416917 5.681749 6.877403 5.949501 6.757269 6.322763 6.895903 5.997883 7.992885 4.647346 8.455615 4.820100 5.141801 4.656172 3.402567 2.145911 3.872906 6.474665 1.084272 3.398857 2.155179 7.184422 6.446970 4.888867 7.793919 6.575296 7.417593 6.168646 5.992395 7.341839 6.786772 6.306660 7.827763 8.903158 3.806300 4.755239 7.755291 8.856804 9.337124 2.460349 4.955753 7.090127 0.000000 8.681150 7.498308 5.955933 7.737904 4.930405 6.196687 5.440370 5.970467 6.639169 5.261218 7.169949 6.328871 6.557781 6.183825 6.998560 5.788265 4.634702 3.402545 3.872801 2.146525 6.942139 3.398537 1.084323 2.154596 7.042835 5.343050 4.544747 6.926678 6.351071 7.513778 6.612044 4.330223 5.168223 8.205899 7.316835 6.696887 7.236723 5.479228 6.950855 5.460009 6.124831 7.165900 4.955158 2.472797 7.862484 4.297541 0.000000 9.770147 6.717457 5.992487 7.373440 6.083424 7.407402 6.057782 6.954569 6.794451 6.733880 7.024466 7.950451 5.973896 8.130870 6.636854 6.252170 5.364945 3.884575 3.398155 3.398601 7.588786 2.153777 2.154271 1.084487 8.027541 6.150128 5.018567 7.959136 7.139410 7.825830 6.515158 5.807067 6.828758 7.923328 7.398773 8.107120 8.852351 4.960945 6.063352 7.415766 8.240222 9.113079 4.286478 4.293860 8.374536 2.484259 2.484004 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:-4.3118,-1.8113,-.863;2.9713,-2.4141,-.5944;.7383,-1.0628,-.474;.8121,-2.6897,-2.063;-1.933,1.1924,-1.4076;-3.0057,.41,-1.3033;1.3585,.5358,2.7982;-.1013,.0674,2.8074;2.3727,-.5694,3.1382;-1.0967,1.18,2.4684;2.4618,-1.6985,2.097;-2.5521,.7035,2.4319;3.1743,-1.2463,.8211;-3.5345,1.8023,2.0223;1.3307,-2.0908,-1.1558;-.5248,-.6361,-.8302;-.7024,.7147,-1.1964;.4205,1.6722,-1.316;1.6211,1.3112,-1.943;.2798,2.9675,-.8001;-1.6163,-1.4609,-.7193;2.6644,2.2273,-2.0421;1.3285,3.8781,-.8935;2.5241,3.5099,-1.5112;-2.8472,-.8587,-.9839;1.4733,1.3487,3.5252;1.5899,.9733,1.82;-.3406,-.349,3.7948;-.234,-.7498,2.0905;2.1029,-1.0107,4.1049;3.3669,-.1256,3.2712;-.8354,1.6106,1.4951;-.9989,1.9953,3.1973;3.0032,-2.5512,2.5178;1.4582,-2.0554,1.8548;-2.6367,-.138,1.7344;-2.8294,.3105,3.4181;2.8486,-.2669,.4755;4.2568,-1.2047,.9661;-3.2977,2.1924,1.0276;-3.5034,2.6414,2.7261;-4.5632,1.4295,1.9934;1.7344,.326,-2.3773;-.6462,3.2518,-.3162;-1.5256,-2.4958,-.4208;3.585,1.9395,-2.5375;1.2126,4.8742,-.4812;3.3406,4.22,-1.583; 0.2113821 0.1554431 0.1440459 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= 1.13D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.37D-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= 723 723 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59666603919 -1856.59666603908 0.000000000113 -1856.59666604 2 1.850601101884e+03 -9.618523205942e+03 3.282515024988e+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. PT741.600S 2023-04-29T05:33:47.000 -101.57284 -88.87911 -19.21150 -19.14584 -14.37138 -14.37106 -10.35296 -10.29107 -10.28669 -10.24904 -10.22520 -10.20688 -10.20050 -10.18637 -10.18427 -10.18262 -10.18136 -10.18076 -10.16875 -10.16190 -10.15599 -10.15488 -10.15345 -10.15248 -10.14697 -9.48757 -7.96549 -7.25223 -7.24248 -7.24185 -5.92942 -5.92479 -5.92002 -1.15384 -1.06899 -1.05081 -0.91016 -0.87798 -0.85616 -0.83025 -0.82077 -0.80167 -0.77744 -0.76275 -0.75730 -0.74110 -0.71547 -0.69091 -0.67832 -0.64479 -0.62242 -0.61356 -0.60939 -0.60058 -0.57240 -0.57061 -0.55920 -0.54294 -0.52377 -0.51770 -0.50141 -0.48663 -0.47833 -0.47474 -0.47008 -0.46326 -0.46048 -0.45177 -0.44073 -0.43716 -0.42957 -0.42880 -0.42490 -0.42135 -0.39840 -0.39488 -0.39051 -0.38530 -0.37742 -0.37001 -0.36941 -0.36385 -0.36014 -0.35440 -0.34713 -0.34247 -0.33594 -0.33550 -0.32982 -0.32258 -0.32023 -0.31681 -0.31458 -0.31150 -0.30219 -0.29905 -0.27194 -0.26937 -0.26466 -0.25682 -0.07876 -0.06643 -0.02601 -0.02165 -0.01124 -0.00442 0.00107 0.00511 0.01007 0.01296 0.01977 0.02417 0.03057 0.03169 0.03248 0.03654 0.04090 0.04812 0.05185 0.05506 0.05683 0.06107 0.06285 0.06682 0.07002 0.07456 0.07957 0.08273 0.08395 0.08566 0.08613 0.09076 0.09343 0.09699 0.09848 0.09964 0.10167 0.10787 0.11309 0.11581 0.11678 0.12083 0.12496 0.12545 0.12692 0.12794 0.12979 0.13320 0.13639 0.13920 0.14167 0.14383 0.14809 0.15092 0.15419 0.15969 0.16268 0.16361 0.16753 0.16845 0.17043 0.17055 0.17533 0.17864 0.18065 0.18330 0.18631 0.19083 0.19261 0.19367 0.19858 0.20166 0.20289 0.20426 0.20546 0.20693 0.20887 0.21172 0.21368 0.21645 0.21826 0.21926 0.22124 0.22262 0.22703 0.22905 0.23072 0.23401 0.23430 0.23667 0.24022 0.24132 0.24520 0.24651 0.24858 0.25176 0.25579 0.25641 0.25833 0.26052 0.26551 0.26794 0.26933 0.27094 0.27330 0.27726 0.28229 0.28553 0.28738 0.29124 0.29151 0.29359 0.29618 0.30132 0.30323 0.30589 0.30635 0.31246 0.31326 0.31718 0.31999 0.32360 0.32851 0.32928 0.33220 0.33318 0.33667 0.33970 0.34269 0.34885 0.35226 0.35747 0.36147 0.36376 0.36735 0.37223 0.37472 0.37852 0.38486 0.38804 0.39270 0.39931 0.40231 0.40800 0.41556 0.41832 0.42505 0.42917 0.43848 0.44189 0.44523 0.45194 0.45742 0.47095 0.47250 0.48029 0.48596 0.48874 0.49435 0.50147 0.50807 0.50873 0.51727 0.52165 0.52743 0.52926 0.54282 0.54407 0.55133 0.56087 0.56249 0.57106 0.57423 0.57733 0.58377 0.58693 0.58867 0.59374 0.59748 0.60093 0.60860 0.61939 0.62212 0.62790 0.63145 0.64088 0.64715 0.65482 0.65742 0.66156 0.66877 0.67399 0.67856 0.68186 0.68324 0.69074 0.69302 0.69721 0.70066 0.70349 0.70771 0.71138 0.71209 0.71761 0.72288 0.73165 0.73413 0.73565 0.73998 0.74379 0.74475 0.75493 0.76085 0.76367 0.76606 0.76947 0.77023 0.77553 0.77825 0.78324 0.78624 0.79472 0.80081 0.80522 0.80819 0.81925 0.82424 0.82947 0.83346 0.83821 0.84035 0.84918 0.85196 0.85568 0.86108 0.86346 0.87021 0.87769 0.88402 0.89015 0.89146 0.90271 0.91047 0.91332 0.91904 0.92536 0.92946 0.93346 0.93646 0.95032 0.95323 0.96457 0.96784 0.97482 0.98116 0.98488 0.98814 0.99667 1.01330 1.01672 1.02702 1.03126 1.03586 1.04927 1.05872 1.06241 1.06873 1.07311 1.08091 1.08904 1.09527 1.10982 1.11203 1.11469 1.12734 1.13171 1.13371 1.15189 1.16392 1.16549 1.16746 1.18415 1.18586 1.19489 1.20343 1.20797 1.21689 1.22982 1.23754 1.25059 1.26321 1.28206 1.28522 1.29374 1.30561 1.30786 1.32073 1.33587 1.34401 1.34895 1.35930 1.36982 1.39262 1.41049 1.41791 1.43151 1.43938 1.46747 1.47078 1.49534 1.49786 1.50333 1.50859 1.51476 1.52609 1.53842 1.54161 1.55260 1.55969 1.56679 1.56878 1.57479 1.57944 1.58357 1.58995 1.59475 1.59978 1.60448 1.61033 1.61458 1.61779 1.62197 1.62791 1.63191 1.64084 1.64755 1.65489 1.65874 1.66326 1.67347 1.67593 1.67684 1.68334 1.69836 1.70158 1.70567 1.72270 1.72585 1.72995 1.73452 1.74190 1.74643 1.75542 1.76081 1.76397 1.76629 1.76974 1.78099 1.78692 1.78969 1.79857 1.80478 1.81290 1.81598 1.81993 1.82786 1.83641 1.84052 1.85459 1.86634 1.87341 1.87837 1.88039 1.89198 1.90712 1.91051 1.91689 1.92471 1.93607 1.94600 1.96103 1.96363 1.97269 1.98772 1.99236 2.00134 2.00600 2.01570 2.02319 2.03549 2.03698 2.04739 2.06583 2.07519 2.07987 2.08335 2.09692 2.10655 2.11191 2.11982 2.12488 2.13377 2.15008 2.15562 2.18082 2.18794 2.21254 2.21978 2.22885 2.24334 2.26148 2.26948 2.28065 2.28835 2.29481 2.30446 2.30696 2.32740 2.34885 2.35319 2.35900 2.36197 2.37090 2.38326 2.40604 2.40843 2.41949 2.43333 2.44014 2.44478 2.45052 2.45971 2.46926 2.48554 2.49215 2.50778 2.52149 2.54815 2.55656 2.56444 2.57336 2.58495 2.59677 2.60042 2.60786 2.61380 2.62388 2.63700 2.63897 2.64456 2.65486 2.65833 2.66640 2.68330 2.69198 2.70047 2.70821 2.71284 2.71804 2.73023 2.73688 2.74103 2.75078 2.76069 2.76750 2.77032 2.77407 2.77961 2.78195 2.79137 2.80391 2.80963 2.81535 2.82063 2.82660 2.83142 2.83948 2.84552 2.85609 2.86971 2.87257 2.87843 2.88200 2.88975 2.89779 2.90197 2.91159 2.92476 2.93256 2.93985 2.94888 2.95923 2.97991 2.98235 2.98909 3.01120 3.01846 3.03296 3.04250 3.06184 3.07216 3.09142 3.10832 3.12921 3.13827 3.16033 3.17606 3.18138 3.20593 3.21115 3.23164 3.24579 3.27387 3.28534 3.31391 3.32996 3.36343 3.37566 3.38086 3.40972 3.42388 3.44494 3.50654 3.53720 3.54135 3.55892 3.58926 3.63225 3.66411 3.70972 3.74183 3.75944 3.78797 3.80324 3.81917 3.82296 3.85290 3.86240 3.88536 3.89857 3.90923 3.92711 3.99295 4.02483 4.03534 4.05074 4.05832 4.07279 4.08830 4.12169 4.16207 4.16954 4.17872 4.21757 4.23053 4.28125 4.34708 4.40627 4.43826 4.58806 4.62065 4.84578 5.07776 5.15913 5.21528 5.37650 5.55667 5.67177 5.89492 7.97734 9.78548 17.32990 17.48258 17.51511 23.62060 23.73617 23.80601 23.84934 23.88907 23.89842 23.91574 23.92761 23.93776 23.95396 23.96569 23.96981 23.97614 24.00231 24.01989 24.07099 24.09902 24.10405 24.18989 25.91429 26.08810 26.71745 35.56248 35.60866 49.93935 49.96894 189.15065 215.77966 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 0.573242 0.240475 0.246864 -0.250591 -0.065831 0.180381 -0.085653 -0.257991 -0.799475 -0.013599 -0.100833 -0.221576 -0.379865 -0.759558 -0.207409 -0.195397 -0.597203 1.526338 -0.836049 -0.607344 0.441940 -0.240261 -0.490681 -0.306199 -0.546104 0.146751 0.150036 0.140818 0.121416 0.159343 0.161205 0.132690 0.135612 0.167051 0.148417 0.157921 0.138225 0.241118 0.221231 0.155036 0.143070 0.152771 0.195107 0.179557 0.214975 0.163424 0.162365 0.164238 -0.00000 6.5085 0.6252 5.0203 8.2434 -168.8672 -167.2575 -172.1610 11.7942 -4.5484 -5.8268 0.5614 2.1711 -2.7324 11.7942 -4.5484 -5.8268 116.9322 37.9085 29.5778 10.4809 -14.2203 24.8347 17.6793 -3.4504 33.5977 -30.5196 -5804.6407 -3550.0167 -3193.8643 113.9356 -64.6807 187.0703 -36.6194 7.1938 18.9028 -1545.2740 -1499.7336 -1242.2202 -46.1973 -2.6529 28.2123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-29T00:00:00.000 0 Wavefunction pyridate CONF419 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.596666 RMSD=7.664e-10 Dipole=3.1674918,-0.6214382,-0.3151196 Quadrupole=-3.4885103,-7.5532189,11.0417292,0.842983,-3.7266264,0.6134483 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -3.602323231 0.9895046808 2.8949941772 0 1.1975941514 -3.6829471844 -0.0391513041 0 0.0522561548 -1.3440407126 0.1721114333 0 -1.3357867889 -3.1347942549 0.3811805424 0 -2.0312890106 1.5109314029 -0.6033014518 0 -2.7603027602 1.6313595293 0.5047128152 0 3.1461232972 0.6347062659 0.5715452239 0 2.1434300521 1.1746265176 1.5979659883 0 3.8891716136 -0.6319828157 1.0286415104 0 1.4143400902 2.4357885596 1.1273461215 0 2.9964231712 -1.8746553932 1.189320388 0 0.3789890051 2.9503740585 2.1322256055 0 2.5649816112 -2.4485565046 -0.1614067099 0 -0.3967966417 4.1679045612 1.6260989323 0 -0.2316655953 -2.6818611183 0.2188526476 0 -0.9644318767 -0.418539722 0.2905329817 0 -1.1519336331 0.5148348557 -0.7506080051 0 -0.3759516627 0.4836720024 -2.011087964 0 -0.1275763686 -0.7211030874 -2.6831992519 0 0.1140973589 1.6813825068 -2.5486831846 0 -1.7070144596 -0.3146689748 1.4402447557 0 0.6064305573 -0.726793908 -3.8659312086 0 0.8550188544 1.6706423259 -3.7270943635 0 1.1060352015 0.467175265 -4.3867942608 0 -2.6079777745 0.7505903987 1.4731937062 0 3.8870972336 1.4142839167 0.3575690658 0 2.6261994866 0.447142005 -0.3752210315 0 2.6683555907 1.3853687097 2.5391079696 0 1.3979287067 0.4063003188 1.8289761723 0 4.3751614961 -0.4285006599 1.9900864743 0 4.695223403 -0.8592939299 0.3203007257 0 0.9163330787 2.2272641581 0.1736034408 0 2.146147746 3.2279283788 0.9209825072 0 3.5334596923 -2.6496838332 1.7444711815 0 2.1153769518 -1.6201317932 1.782721327 0 -0.3245968251 2.1433190599 2.3673868983 0 0.8820079528 3.1999745596 3.0748516152 0 2.2421334519 -1.6840060158 -0.8657405177 0 3.376853464 -3.0106840773 -0.6298423941 0 -0.9326184923 3.9371627664 0.7002346354 0 0.2767336711 5.0074740269 1.421682443 0 -1.1363190413 4.5048342849 2.3593089391 0 -0.5277205341 -1.6513739242 -2.3003339976 0 -0.0763067408 2.6149735386 -2.0341693152 0 -1.5791113496 -0.9960302569 2.2695287829 0 0.7841902727 -1.6638308322 -4.3816924009 0 1.2386637545 2.6020937252 -4.1283073269 0 1.6838487055 0.459980458 -5.3045038008 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=n-Octanol) 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:-3.6023,.9895,2.895;1.1976,-3.6829,-.0392;.0523,-1.344,.1721;-1.3358,-3.1348,.3812;-2.0313,1.5109,-.6033;-2.7603,1.6314,.5047;3.1461,.6347,.5715;2.1434,1.1746,1.598;3.8892,-.632,1.0286;1.4143,2.4358,1.1273;2.9964,-1.8747,1.1893;.379,2.9504,2.1322;2.565,-2.4486,-.1614;-.3968,4.1679,1.6261;-.2317,-2.6819,.2189;-.9644,-.4185,.2905;-1.1519,.5148,-.7506;-.376,.4837,-2.0111;-.1276,-.7211,-2.6832;.1141,1.6814,-2.5487;-1.707,-.3147,1.4402;.6064,-.7268,-3.8659;.855,1.6706,-3.7271;1.106,.4672,-4.3868;-2.608,.7506,1.4732;3.8871,1.4143,.3576;2.6262,.4471,-.3752;2.6684,1.3854,2.5391;1.3979,.4063,1.829;4.3752,-.4285,1.9901;4.6952,-.8593,.3203;.9163,2.2273,.1736;2.1461,3.2279,.921;3.5335,-2.6497,1.7445;2.1154,-1.6201,1.7827;-.3246,2.1433,2.3674;.882,3.2,3.0749;2.2421,-1.684,-.8657;3.3769,-3.0107,-.6298;-.9326,3.9372,.7002;.2767,5.0075,1.4217;-1.1363,4.5048,2.3593;-.5277,-1.6514,-2.3003;-.0763,2.615,-2.0342;-1.5791,-.996,2.2695;.7842,-1.6638,-4.3817;1.2387,2.6021,-4.1283;1.6838,.46,-5.3045; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 octanol 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 2628.8767268848 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 -0.0634201217 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.313017 0.000000 5.120105 2.612836 0.000000 5.335381 2.625865 2.275340 0.000000 3.870156 6.141688 3.618465 4.799552 0.000000 2.614273 6.648503 4.107812 4.976015 1.331788 0.000000 7.146036 4.776175 3.694185 5.859428 5.380858 5.990297 0.000000 5.893236 5.212560 3.570680 5.670681 4.731486 5.044839 1.533117 0.000000 7.888916 4.206323 3.995321 5.829534 6.504396 7.043630 1.538037 2.575962 0.000000 5.512098 6.232706 4.129752 6.257104 3.965206 4.296792 2.559665 1.530877 3.942811 0.000000 7.392982 2.831051 3.159808 4.583567 6.320884 6.775007 2.588620 3.192602 1.538523 4.592032 0.000000 4.503074 7.027513 4.731892 6.560174 3.919763 3.774089 3.931294 2.559681 5.135422 1.531840 5.569645 0.000000 7.693991 1.846189 2.764955 3.997664 6.082641 6.741519 3.222026 4.049760 2.543548 5.180896 1.529695 6.260013 0.000000 4.689107 8.182360 5.718153 7.467324 3.834227 3.643862 5.113497 3.925972 6.462615 2.555229 6.943864 1.529833 7.466248 0.000000 5.657030 1.763951 1.368415 1.204401 4.636172 5.007953 4.746943 4.734504 4.673228 5.452067 3.466114 5.979629 2.832007 6.994777 0.000000 3.965385 3.929301 1.379939 2.743020 2.379072 2.733699 4.252641 3.729124 4.914044 3.808675 4.314680 4.067701 4.096581 4.810553 2.380065 0.000000 4.418160 4.862903 2.399355 3.825512 1.336852 2.325792 4.498417 4.100067 5.467510 3.715176 5.165448 4.072629 4.790021 4.423108 3.464912 1.410787 0.000000 5.893639 4.870862 2.879280 4.442694 2.403594 3.651242 4.370105 4.455331 5.354990 4.106784 5.213179 4.880738 4.546248 5.177174 3.874797 2.541211 1.480516 0.000000 6.790897 4.185641 2.928001 4.083638 3.596119 4.756902 4.811309 5.203810 5.469915 5.183023 5.107491 6.076567 4.073500 6.522647 3.503900 3.104022 2.512322 1.401751 0.000000 6.627526 6.020610 4.069365 5.820810 2.901077 4.193794 4.474879 4.644318 5.692108 3.971517 5.909812 4.857099 5.363051 4.885961 5.178484 3.692431 2.489326 1.401309 2.418354 0.000000 2.722014 4.687287 2.400584 3.035216 2.759357 2.402429 5.020846 4.131440 5.620267 4.172023 4.961738 3.935830 5.036736 4.673829 3.045004 1.372609 2.407494 3.784280 4.434253 4.817906 0.000000 8.146742 4.871608 4.122365 5.254392 4.754969 5.999859 5.291022 5.985979 5.894253 5.965523 5.708346 7.039260 4.530330 7.424751 4.605448 4.454079 3.786651 2.422962 1.391996 2.788700 5.803221 0.000000 8.011486 6.509931 4.993651 6.691022 4.256097 5.565994 4.980023 5.501118 6.093044 4.946098 6.428521 6.016307 5.710158 6.038215 5.974585 4.880206 3.771368 2.422574 2.788486 1.392025 6.099743 2.414285 0.000000 8.687112 6.011148 5.017427 6.455251 5.024644 6.342770 5.364248 6.115066 6.187159 5.863125 6.336465 7.013736 5.337033 7.218642 5.737409 5.191215 4.280484 2.800096 2.415789 2.415966 6.517585 1.395158 1.395187 0.000000 1.751376 6.035381 3.627277 4.231687 2.285283 1.317920 5.825468 4.771923 6.657483 4.374762 6.195305 3.767671 6.298092 4.073173 4.359123 2.338118 2.668509 4.146493 5.059039 4.944852 1.395564 6.404790 6.315207 6.943607 0.000000 7.918989 5.776900 4.727447 6.926268 5.996658 6.652571 1.096617 2.153229 2.153497 2.783982 3.507454 4.220877 4.115685 5.248175 5.810495 5.186624 5.237260 4.964893 5.470261 4.770028 5.954456 5.760637 5.093495 5.580350 6.623527 0.000000 7.055704 4.383092 3.183252 5.394418 4.782872 5.584896 1.096297 2.157723 2.174957 2.771466 2.824110 4.195642 2.904227 5.194984 4.279133 3.753034 3.797340 3.419109 3.778206 3.543719 4.759518 4.200315 3.983602 4.289991 5.559256 1.749917 0.000000 6.293233 5.873533 4.460530 6.412619 5.654835 5.802552 2.159412 1.098047 2.800287 2.160789 3.543630 2.802855 4.690677 4.239251 5.507819 4.637599 5.116119 5.548436 6.287046 5.700656 4.820943 7.052467 6.529538 7.159053 5.420222 2.499056 3.061921 0.000000 5.145779 4.500220 2.760386 4.701985 4.346921 4.532696 2.165522 1.095200 2.815113 2.147412 2.857814 2.757265 3.670674 4.172753 3.845103 2.937331 3.628751 4.230689 4.894684 4.736872 3.211165 5.860234 5.723918 6.222918 4.036385 3.062194 2.523649 1.754094 0.000000 8.152905 4.980579 4.778154 6.521314 7.178417 7.573916 2.157128 2.775680 1.096343 4.208912 2.152559 5.235112 3.462124 6.635587 5.425657 5.603556 6.240999 6.278099 6.496142 6.573333 6.108040 6.970312 7.034484 7.221775 7.100822 2.509816 3.069250 2.550438 3.096250 0.000000 8.882364 4.509505 4.670555 6.446293 7.191452 7.862712 2.166765 3.504413 1.096876 4.719437 2.161499 6.035439 2.701060 7.273686 5.254168 5.676870 6.101174 5.740710 5.683265 5.972673 6.522234 5.853232 6.126104 6.066180 7.566878 2.413216 2.543892 3.750974 3.840571 1.753912 0.000000 5.418143 5.920724 3.674350 5.819519 3.131324 3.739303 2.768856 2.154674 4.212381 1.095956 4.710011 2.155882 4.969263 2.756835 5.041771 3.248265 2.839773 3.079446 4.236029 2.890054 3.866233 5.014014 3.940689 4.891945 4.036120 3.085485 2.528574 3.061696 2.507609 4.724002 4.881431 0.000000 6.477050 7.041435 5.084102 7.273204 4.766812 5.176444 2.801224 2.162027 4.236583 1.098004 5.179897 2.160323 5.793917 2.801305 6.408790 4.834243 4.586113 4.742253 5.809888 4.308087 5.259894 6.397273 5.069198 6.072568 5.389235 2.576363 3.105377 2.507201 3.057101 4.413724 4.854276 1.752812 0.000000 8.092391 3.115319 4.036805 5.079710 7.334111 7.712054 3.508989 4.071731 2.170267 5.543784 1.094198 6.439075 2.147271 7.870225 4.062600 5.227138 6.180009 6.261441 6.060270 6.991520 5.745208 6.613745 7.468420 7.293807 7.025148 4.308641 3.860900 4.202559 3.729165 2.387979 2.565824 5.753399 6.095006 0.000000 6.382746 2.901164 2.631873 4.021076 5.717648 5.998146 2.759290 2.800999 2.165969 4.167908 1.092314 4.901706 2.160571 6.311649 3.013563 3.627075 4.653081 5.002569 5.077749 5.802257 4.053665 5.914579 6.540318 6.590792 5.293979 3.791798 3.031712 3.148164 2.150186 2.563125 3.061561 4.339288 4.924147 1.752826 0.000000 3.514704 6.484896 4.137986 5.729398 3.483920 3.108749 4.188897 2.760712 5.220190 2.155723 5.344262 1.096208 5.985798 2.157236 5.282727 3.359439 3.613632 4.682746 5.809660 4.957175 2.968565 6.925216 6.225562 7.104585 2.820125 4.723264 4.371054 3.092206 2.504838 5.370693 6.197164 2.521833 3.061542 6.184295 4.523148 0.000000 5.002774 7.561165 5.455498 7.232135 4.986880 4.725737 4.239500 2.806138 5.283361 2.158735 5.811871 1.097211 6.723962 2.161276 6.632721 4.924979 5.097159 5.901487 7.039124 5.875368 4.661298 7.979343 6.971804 7.949499 4.554645 4.427514 4.745871 2.602086 3.102095 5.152152 6.213358 3.060161 2.497595 6.558858 5.140450 1.752975 0.000000 7.446372 2.402099 2.447095 4.057230 5.342157 6.155823 2.873920 3.775099 2.721796 4.650843 2.197402 5.825512 1.088510 6.886078 2.879538 3.635992 4.045720 3.586784 3.137812 4.322809 4.773722 3.548651 4.622240 4.279734 5.909438 3.715076 2.220340 4.603881 3.513340 3.779134 2.846839 4.258640 5.227685 3.068104 2.652263 5.629355 6.421174 0.000000 8.782647 2.355849 3.804442 4.821468 7.049377 7.778205 3.845184 4.899111 2.944700 6.050061 2.178220 7.221525 1.092957 8.417948 3.721534 5.139364 5.740538 5.310547 4.662562 6.028517 6.115511 4.833598 6.153652 5.600608 7.374832 4.562420 3.547517 5.465299 4.651636 3.811603 2.696173 5.842584 6.545226 2.406701 3.057028 7.017682 7.649921 1.761622 0.000000 4.542354 7.946733 5.398148 7.090622 2.965279 2.948794 5.249659 4.230792 6.650910 2.818646 7.032340 2.178225 7.331647 1.094336 6.673420 4.375044 3.723623 4.425805 5.813360 4.091409 4.384675 6.706045 5.285263 6.486508 3.682192 5.450871 5.099219 4.781226 4.378641 6.992515 7.404252 2.572881 3.167104 8.026384 6.430053 2.523284 3.078169 6.642956 8.283310 0.000000 5.775968 8.860330 6.477157 8.365369 4.653315 4.632772 5.298795 4.266890 6.708775 2.827428 7.403675 2.178758 7.958306 1.095585 7.799432 5.679931 5.190736 5.716178 7.059045 5.182001 5.679860 7.807009 6.162691 7.418925 5.142497 5.203660 5.435575 4.481980 4.753290 6.831546 7.426645 3.113897 2.629105 8.327216 6.887388 3.075604 2.523169 7.339687 8.838006 1.768781 0.000000 4.327318 8.845311 6.356562 7.894093 4.305983 3.785988 6.042624 4.735682 7.308428 3.507783 7.690664 2.182675 8.270627 1.094537 7.553049 5.343126 5.058846 5.987343 7.331771 5.798604 4.939432 8.316293 7.003026 8.175619 4.128599 6.228417 6.172444 4.923306 4.847850 7.406115 8.181584 3.765370 3.804453 8.565745 6.958534 2.497141 2.507649 7.753491 9.262115 1.765297 1.768759 0.000000 6.589299 3.495275 2.558088 3.169231 3.891120 4.860972 5.193359 5.506184 5.624071 5.676750 4.964588 6.453355 3.843867 7.021255 2.737856 2.902273 2.735645 2.159888 1.082638 3.403068 4.143603 2.142952 3.870840 3.392746 4.933195 5.996109 4.249358 6.546519 4.999335 6.628829 5.896970 4.821773 6.429156 5.818097 4.863978 6.019018 7.376689 3.119489 4.459144 6.356028 7.670776 7.744777 0.000000 6.274679 6.728055 4.534093 6.362392 2.662376 3.823252 4.592958 4.493800 5.970641 3.499902 6.323711 4.204597 6.010240 3.988969 5.758186 3.923673 2.686091 2.152386 3.399011 1.082853 4.828412 3.871549 2.150610 3.397913 4.710295 4.782326 3.841242 5.473570 4.687803 6.728517 6.354649 2.451512 3.748058 7.417894 6.108048 4.433712 5.230936 5.022113 6.748665 3.155696 4.218010 4.898760 4.298411 0.000000 2.902920 4.501069 2.679856 2.863455 3.839593 3.378308 5.279232 4.361200 5.619115 4.694967 4.782714 4.407620 5.019242 5.336487 2.977064 2.151221 3.403883 4.686234 5.168371 5.766339 1.080891 6.518662 6.999687 7.325136 2.177935 6.272531 5.173209 4.876957 3.320148 5.987783 6.571565 4.583642 5.791197 5.398948 3.778323 3.382144 4.930731 4.990505 6.084963 5.216994 6.340747 5.519387 4.734822 5.815461 0.000000 8.901228 4.806807 4.623324 5.416917 5.681749 6.877403 5.949501 6.757269 6.322763 6.895903 5.997883 7.992885 4.647346 8.455615 4.820100 5.141801 4.656172 3.402567 2.145911 3.872906 6.474665 1.084272 3.398857 2.155179 7.184422 6.446970 4.888867 7.793919 6.575296 7.417593 6.168646 5.992395 7.341839 6.786772 6.306660 7.827763 8.903158 3.806300 4.755239 7.755291 8.856804 9.337124 2.460349 4.955753 7.090127 0.000000 8.681150 7.498308 5.955933 7.737904 4.930405 6.196687 5.440370 5.970467 6.639169 5.261218 7.169949 6.328871 6.557781 6.183825 6.998560 5.788265 4.634702 3.402545 3.872801 2.146525 6.942139 3.398537 1.084323 2.154596 7.042835 5.343050 4.544747 6.926678 6.351071 7.513778 6.612044 4.330223 5.168223 8.205899 7.316835 6.696887 7.236723 5.479228 6.950855 5.460009 6.124831 7.165900 4.955158 2.472797 7.862484 4.297541 0.000000 9.770147 6.717457 5.992487 7.373440 6.083424 7.407402 6.057782 6.954569 6.794451 6.733880 7.024466 7.950451 5.973896 8.130870 6.636854 6.252170 5.364945 3.884575 3.398155 3.398601 7.588786 2.153777 2.154271 1.084487 8.027541 6.150128 5.018567 7.959136 7.139410 7.825830 6.515158 5.807067 6.828758 7.923328 7.398773 8.107120 8.852351 4.960945 6.063352 7.415766 8.240222 9.113079 4.286478 4.293860 8.374536 2.484259 2.484004 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:-4.3118,-1.8113,-.863;2.9713,-2.4141,-.5944;.7383,-1.0628,-.474;.8121,-2.6897,-2.063;-1.933,1.1924,-1.4076;-3.0057,.41,-1.3033;1.3585,.5358,2.7982;-.1013,.0674,2.8074;2.3727,-.5694,3.1382;-1.0967,1.18,2.4684;2.4618,-1.6985,2.097;-2.5521,.7035,2.4319;3.1743,-1.2463,.8211;-3.5345,1.8023,2.0223;1.3307,-2.0908,-1.1558;-.5248,-.6361,-.8302;-.7024,.7147,-1.1964;.4205,1.6722,-1.316;1.6211,1.3112,-1.943;.2798,2.9675,-.8001;-1.6163,-1.4609,-.7193;2.6644,2.2273,-2.0421;1.3285,3.8781,-.8935;2.5241,3.5099,-1.5112;-2.8472,-.8587,-.9839;1.4733,1.3487,3.5252;1.5899,.9733,1.82;-.3406,-.349,3.7948;-.234,-.7498,2.0905;2.1029,-1.0107,4.1049;3.3669,-.1256,3.2712;-.8354,1.6106,1.4951;-.9989,1.9953,3.1973;3.0032,-2.5512,2.5178;1.4582,-2.0554,1.8548;-2.6367,-.138,1.7344;-2.8294,.3105,3.4181;2.8486,-.2669,.4755;4.2568,-1.2047,.9661;-3.2977,2.1924,1.0276;-3.5034,2.6414,2.7261;-4.5632,1.4295,1.9934;1.7344,.326,-2.3773;-.6462,3.2518,-.3162;-1.5256,-2.4958,-.4208;3.585,1.9395,-2.5375;1.2126,4.8742,-.4812;3.3406,4.22,-1.583; 0.2113821 0.1554431 0.1440459 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= 1.13D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 5.37D-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= 723 723 723 723 723 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59666603919 -1856.59666604 1 1.850601101861e+03 -9.618523206426e+03 3.282515025495e+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 3.8922 318.54 0.0061 0.000 97 101 0.46728 98 101 -0.33998 99 101 0.39343 -1856.45362952 2 Singlet-A 4.1953 295.53 0.0566 0.000 100 101 0.68820 3 Singlet-A 4.3517 284.91 0.0064 0.000 97 102 0.44498 98 102 -0.32454 99 102 0.41918 4 Singlet-A 4.4353 279.54 0.0045 0.000 97 101 -0.27662 98 101 0.28830 99 101 0.57097 5 Singlet-A 4.5941 269.88 0.2570 0.000 97 101 -0.26114 98 101 -0.28449 100 102 0.57982 6 Singlet-A 4.6345 267.52 0.1610 0.000 97 101 0.35724 98 101 0.46580 100 102 0.38463 7 Singlet-A 4.7384 261.66 0.0094 0.000 97 102 -0.28748 98 102 0.28736 99 102 0.52785 100 104 0.19276 8 Singlet-A 4.9677 249.58 0.0327 0.000 97 102 0.44392 98 102 0.54166 9 Singlet-A 5.2471 236.29 0.0175 0.000 93 102 -0.10347 94 101 -0.10841 94 102 -0.12666 95 101 -0.14411 96 101 0.62676 96 102 -0.12768 10 Singlet-A 5.4501 227.49 0.0017 0.000 95 101 0.68273 96 101 0.16999 PT19286.700S 2023-04-29T06:14:03.000 -101.57284 -88.87911 -19.21150 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0.37852 0.38486 0.38804 0.39270 0.39931 0.40231 0.40800 0.41556 0.41832 0.42505 0.42917 0.43848 0.44189 0.44523 0.45194 0.45742 0.47095 0.47250 0.48029 0.48596 0.48874 0.49435 0.50147 0.50807 0.50873 0.51727 0.52165 0.52743 0.52926 0.54282 0.54407 0.55133 0.56087 0.56249 0.57106 0.57423 0.57733 0.58377 0.58693 0.58867 0.59374 0.59748 0.60093 0.60860 0.61939 0.62212 0.62790 0.63145 0.64088 0.64715 0.65482 0.65742 0.66156 0.66877 0.67399 0.67856 0.68186 0.68324 0.69074 0.69302 0.69721 0.70066 0.70349 0.70771 0.71138 0.71209 0.71761 0.72288 0.73165 0.73413 0.73565 0.73998 0.74379 0.74475 0.75493 0.76085 0.76367 0.76606 0.76947 0.77023 0.77553 0.77825 0.78324 0.78624 0.79472 0.80081 0.80522 0.80819 0.81925 0.82424 0.82947 0.83346 0.83821 0.84035 0.84918 0.85196 0.85568 0.86108 0.86346 0.87021 0.87769 0.88402 0.89015 0.89146 0.90271 0.91047 0.91332 0.91904 0.92536 0.92946 0.93346 0.93646 0.95032 0.95323 0.96457 0.96784 0.97482 0.98116 0.98488 0.98814 0.99667 1.01330 1.01672 1.02702 1.03126 1.03586 1.04927 1.05872 1.06241 1.06873 1.07311 1.08091 1.08904 1.09527 1.10982 1.11203 1.11469 1.12734 1.13171 1.13371 1.15189 1.16392 1.16549 1.16746 1.18415 1.18586 1.19489 1.20343 1.20797 1.21689 1.22982 1.23754 1.25059 1.26321 1.28206 1.28522 1.29374 1.30561 1.30786 1.32073 1.33587 1.34401 1.34895 1.35930 1.36982 1.39262 1.41049 1.41791 1.43151 1.43938 1.46747 1.47078 1.49534 1.49786 1.50333 1.50859 1.51476 1.52609 1.53842 1.54161 1.55260 1.55969 1.56679 1.56878 1.57479 1.57944 1.58357 1.58995 1.59475 1.59978 1.60448 1.61033 1.61458 1.61779 1.62197 1.62791 1.63191 1.64084 1.64755 1.65489 1.65874 1.66326 1.67347 1.67593 1.67684 1.68334 1.69836 1.70158 1.70567 1.72270 1.72585 1.72995 1.73452 1.74190 1.74643 1.75542 1.76081 1.76397 1.76629 1.76974 1.78099 1.78692 1.78969 1.79857 1.80478 1.81290 1.81598 1.81993 1.82786 1.83641 1.84052 1.85459 1.86634 1.87341 1.87837 1.88039 1.89198 1.90712 1.91051 1.91689 1.92471 1.93607 1.94600 1.96103 1.96363 1.97269 1.98772 1.99236 2.00134 2.00600 2.01570 2.02319 2.03549 2.03698 2.04739 2.06583 2.07519 2.07987 2.08335 2.09692 2.10655 2.11191 2.11982 2.12488 2.13377 2.15008 2.15562 2.18082 2.18794 2.21254 2.21978 2.22885 2.24334 2.26148 2.26948 2.28065 2.28835 2.29481 2.30446 2.30696 2.32740 2.34885 2.35319 2.35900 2.36197 2.37090 2.38326 2.40604 2.40843 2.41949 2.43333 2.44014 2.44478 2.45052 2.45971 2.46926 2.48554 2.49215 2.50778 2.52149 2.54815 2.55656 2.56444 2.57336 2.58495 2.59677 2.60042 2.60786 2.61380 2.62388 2.63700 2.63897 2.64456 2.65486 2.65833 2.66640 2.68330 2.69198 2.70047 2.70821 2.71284 2.71804 2.73023 2.73688 2.74103 2.75078 2.76069 2.76750 2.77032 2.77407 2.77961 2.78195 2.79137 2.80391 2.80963 2.81535 2.82063 2.82660 2.83142 2.83948 2.84552 2.85609 2.86971 2.87257 2.87843 2.88200 2.88975 2.89779 2.90197 2.91159 2.92476 2.93256 2.93985 2.94888 2.95923 2.97991 2.98235 2.98909 3.01120 3.01846 3.03296 3.04250 3.06184 3.07216 3.09142 3.10832 3.12921 3.13827 3.16033 3.17606 3.18138 3.20593 3.21115 3.23164 3.24579 3.27387 3.28534 3.31391 3.32996 3.36343 3.37566 3.38086 3.40972 3.42388 3.44494 3.50654 3.53720 3.54135 3.55892 3.58926 3.63225 3.66411 3.70972 3.74183 3.75944 3.78797 3.80324 3.81917 3.82296 3.85290 3.86240 3.88536 3.89857 3.90923 3.92711 3.99295 4.02483 4.03534 4.05074 4.05832 4.07279 4.08830 4.12169 4.16207 4.16954 4.17872 4.21757 4.23053 4.28125 4.34708 4.40627 4.43826 4.58806 4.62065 4.84578 5.07776 5.15913 5.21528 5.37650 5.55667 5.67177 5.89492 7.97734 9.78548 17.32990 17.48258 17.51511 23.62060 23.73617 23.80601 23.84934 23.88907 23.89842 23.91574 23.92761 23.93776 23.95396 23.96569 23.96981 23.97614 24.00231 24.01989 24.07099 24.09902 24.10405 24.18989 25.91429 26.08810 26.71745 35.56248 35.60866 49.93935 49.96894 189.15065 215.77966 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 0.573242 0.240475 0.246864 -0.250591 -0.065831 0.180381 -0.085653 -0.257991 -0.799475 -0.013599 -0.100833 -0.221576 -0.379865 -0.759558 -0.207409 -0.195397 -0.597203 1.526338 -0.836049 -0.607344 0.441940 -0.240261 -0.490681 -0.306199 -0.546104 0.146751 0.150036 0.140818 0.121416 0.159343 0.161205 0.132690 0.135612 0.167051 0.148417 0.157921 0.138225 0.241118 0.221231 0.155036 0.143070 0.152771 0.195107 0.179557 0.214975 0.163424 0.162365 0.164238 -0.00000 6.5085 0.6252 5.0203 8.2434 -168.8672 -167.2575 -172.1610 11.7942 -4.5484 -5.8268 0.5614 2.1711 -2.7324 11.7942 -4.5484 -5.8268 116.9322 37.9085 29.5778 10.4809 -14.2203 24.8347 17.6793 -3.4504 33.5977 -30.5196 -5804.6407 -3550.0167 -3193.8643 113.9356 -64.6807 187.0703 -36.6194 7.1938 18.9028 -1545.2740 -1499.7336 -1242.2202 -46.1973 -2.6529 28.2123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-29T00:00:00.000 0 Electronic spectrum pyridate CONF419 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.596666 RMSD=6.840e-09 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -3.602323231 0.9895046808 2.8949941772 0 1.1975941514 -3.6829471844 -0.0391513041 0 0.0522561548 -1.3440407126 0.1721114333 0 -1.3357867889 -3.1347942549 0.3811805424 0 -2.0312890106 1.5109314029 -0.6033014518 0 -2.7603027602 1.6313595293 0.5047128152 0 3.1461232972 0.6347062659 0.5715452239 0 2.1434300521 1.1746265176 1.5979659883 0 3.8891716136 -0.6319828157 1.0286415104 0 1.4143400902 2.4357885596 1.1273461215 0 2.9964231712 -1.8746553932 1.189320388 0 0.3789890051 2.9503740585 2.1322256055 0 2.5649816112 -2.4485565046 -0.1614067099 0 -0.3967966417 4.1679045612 1.6260989323 0 -0.2316655953 -2.6818611183 0.2188526476 0 -0.9644318767 -0.418539722 0.2905329817 0 -1.1519336331 0.5148348557 -0.7506080051 0 -0.3759516627 0.4836720024 -2.011087964 0 -0.1275763686 -0.7211030874 -2.6831992519 0 0.1140973589 1.6813825068 -2.5486831846 0 -1.7070144596 -0.3146689748 1.4402447557 0 0.6064305573 -0.726793908 -3.8659312086 0 0.8550188544 1.6706423259 -3.7270943635 0 1.1060352015 0.467175265 -4.3867942608 0 -2.6079777745 0.7505903987 1.4731937062 0 3.8870972336 1.4142839167 0.3575690658 0 2.6261994866 0.447142005 -0.3752210315 0 2.6683555907 1.3853687097 2.5391079696 0 1.3979287067 0.4063003188 1.8289761723 0 4.3751614961 -0.4285006599 1.9900864743 0 4.695223403 -0.8592939299 0.3203007257 0 0.9163330787 2.2272641581 0.1736034408 0 2.146147746 3.2279283788 0.9209825072 0 3.5334596923 -2.6496838332 1.7444711815 0 2.1153769518 -1.6201317932 1.782721327 0 -0.3245968251 2.1433190599 2.3673868983 0 0.8820079528 3.1999745596 3.0748516152 0 2.2421334519 -1.6840060158 -0.8657405177 0 3.376853464 -3.0106840773 -0.6298423941 0 -0.9326184923 3.9371627664 0.7002346354 0 0.2767336711 5.0074740269 1.421682443 0 -1.1363190413 4.5048342849 2.3593089391 0 -0.5277205341 -1.6513739242 -2.3003339976 0 -0.0763067408 2.6149735386 -2.0341693152 0 -1.5791113496 -0.9960302569 2.2695287829 0 0.7841902727 -1.6638308322 -4.3816924009 0 1.2386637545 2.6020937252 -4.1283073269 0 1.6838487055 0.459980458 -5.3045038008 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=n-Octanol) 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:-3.6023,.9895,2.895;1.1976,-3.6829,-.0392;.0523,-1.344,.1721;-1.3358,-3.1348,.3812;-2.0313,1.5109,-.6033;-2.7603,1.6314,.5047;3.1461,.6347,.5715;2.1434,1.1746,1.598;3.8892,-.632,1.0286;1.4143,2.4358,1.1273;2.9964,-1.8747,1.1893;.379,2.9504,2.1322;2.565,-2.4486,-.1614;-.3968,4.1679,1.6261;-.2317,-2.6819,.2189;-.9644,-.4185,.2905;-1.1519,.5148,-.7506;-.376,.4837,-2.0111;-.1276,-.7211,-2.6832;.1141,1.6814,-2.5487;-1.707,-.3147,1.4402;.6064,-.7268,-3.8659;.855,1.6706,-3.7271;1.106,.4672,-4.3868;-2.608,.7506,1.4732;3.8871,1.4143,.3576;2.6262,.4471,-.3752;2.6684,1.3854,2.5391;1.3979,.4063,1.829;4.3752,-.4285,1.9901;4.6952,-.8593,.3203;.9163,2.2273,.1736;2.1461,3.2279,.921;3.5335,-2.6497,1.7445;2.1154,-1.6201,1.7827;-.3246,2.1433,2.3674;.882,3.2,3.0749;2.2421,-1.684,-.8657;3.3769,-3.0107,-.6298;-.9326,3.9372,.7002;.2767,5.0075,1.4217;-1.1363,4.5048,2.3593;-.5277,-1.6514,-2.3003;-.0763,2.615,-2.0342;-1.5791,-.996,2.2695;.7842,-1.6638,-4.3817;1.2387,2.6021,-4.1283;1.6838,.46,-5.3045; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyridate CONF419 octanol 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 2628.8767268848 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 -0.0634201217 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.313017 0.000000 5.120105 2.612836 0.000000 5.335381 2.625865 2.275340 0.000000 3.870156 6.141688 3.618465 4.799552 0.000000 2.614273 6.648503 4.107812 4.976015 1.331788 0.000000 7.146036 4.776175 3.694185 5.859428 5.380858 5.990297 0.000000 5.893236 5.212560 3.570680 5.670681 4.731486 5.044839 1.533117 0.000000 7.888916 4.206323 3.995321 5.829534 6.504396 7.043630 1.538037 2.575962 0.000000 5.512098 6.232706 4.129752 6.257104 3.965206 4.296792 2.559665 1.530877 3.942811 0.000000 7.392982 2.831051 3.159808 4.583567 6.320884 6.775007 2.588620 3.192602 1.538523 4.592032 0.000000 4.503074 7.027513 4.731892 6.560174 3.919763 3.774089 3.931294 2.559681 5.135422 1.531840 5.569645 0.000000 7.693991 1.846189 2.764955 3.997664 6.082641 6.741519 3.222026 4.049760 2.543548 5.180896 1.529695 6.260013 0.000000 4.689107 8.182360 5.718153 7.467324 3.834227 3.643862 5.113497 3.925972 6.462615 2.555229 6.943864 1.529833 7.466248 0.000000 5.657030 1.763951 1.368415 1.204401 4.636172 5.007953 4.746943 4.734504 4.673228 5.452067 3.466114 5.979629 2.832007 6.994777 0.000000 3.965385 3.929301 1.379939 2.743020 2.379072 2.733699 4.252641 3.729124 4.914044 3.808675 4.314680 4.067701 4.096581 4.810553 2.380065 0.000000 4.418160 4.862903 2.399355 3.825512 1.336852 2.325792 4.498417 4.100067 5.467510 3.715176 5.165448 4.072629 4.790021 4.423108 3.464912 1.410787 0.000000 5.893639 4.870862 2.879280 4.442694 2.403594 3.651242 4.370105 4.455331 5.354990 4.106784 5.213179 4.880738 4.546248 5.177174 3.874797 2.541211 1.480516 0.000000 6.790897 4.185641 2.928001 4.083638 3.596119 4.756902 4.811309 5.203810 5.469915 5.183023 5.107491 6.076567 4.073500 6.522647 3.503900 3.104022 2.512322 1.401751 0.000000 6.627526 6.020610 4.069365 5.820810 2.901077 4.193794 4.474879 4.644318 5.692108 3.971517 5.909812 4.857099 5.363051 4.885961 5.178484 3.692431 2.489326 1.401309 2.418354 0.000000 2.722014 4.687287 2.400584 3.035216 2.759357 2.402429 5.020846 4.131440 5.620267 4.172023 4.961738 3.935830 5.036736 4.673829 3.045004 1.372609 2.407494 3.784280 4.434253 4.817906 0.000000 8.146742 4.871608 4.122365 5.254392 4.754969 5.999859 5.291022 5.985979 5.894253 5.965523 5.708346 7.039260 4.530330 7.424751 4.605448 4.454079 3.786651 2.422962 1.391996 2.788700 5.803221 0.000000 8.011486 6.509931 4.993651 6.691022 4.256097 5.565994 4.980023 5.501118 6.093044 4.946098 6.428521 6.016307 5.710158 6.038215 5.974585 4.880206 3.771368 2.422574 2.788486 1.392025 6.099743 2.414285 0.000000 8.687112 6.011148 5.017427 6.455251 5.024644 6.342770 5.364248 6.115066 6.187159 5.863125 6.336465 7.013736 5.337033 7.218642 5.737409 5.191215 4.280484 2.800096 2.415789 2.415966 6.517585 1.395158 1.395187 0.000000 1.751376 6.035381 3.627277 4.231687 2.285283 1.317920 5.825468 4.771923 6.657483 4.374762 6.195305 3.767671 6.298092 4.073173 4.359123 2.338118 2.668509 4.146493 5.059039 4.944852 1.395564 6.404790 6.315207 6.943607 0.000000 7.918989 5.776900 4.727447 6.926268 5.996658 6.652571 1.096617 2.153229 2.153497 2.783982 3.507454 4.220877 4.115685 5.248175 5.810495 5.186624 5.237260 4.964893 5.470261 4.770028 5.954456 5.760637 5.093495 5.580350 6.623527 0.000000 7.055704 4.383092 3.183252 5.394418 4.782872 5.584896 1.096297 2.157723 2.174957 2.771466 2.824110 4.195642 2.904227 5.194984 4.279133 3.753034 3.797340 3.419109 3.778206 3.543719 4.759518 4.200315 3.983602 4.289991 5.559256 1.749917 0.000000 6.293233 5.873533 4.460530 6.412619 5.654835 5.802552 2.159412 1.098047 2.800287 2.160789 3.543630 2.802855 4.690677 4.239251 5.507819 4.637599 5.116119 5.548436 6.287046 5.700656 4.820943 7.052467 6.529538 7.159053 5.420222 2.499056 3.061921 0.000000 5.145779 4.500220 2.760386 4.701985 4.346921 4.532696 2.165522 1.095200 2.815113 2.147412 2.857814 2.757265 3.670674 4.172753 3.845103 2.937331 3.628751 4.230689 4.894684 4.736872 3.211165 5.860234 5.723918 6.222918 4.036385 3.062194 2.523649 1.754094 0.000000 8.152905 4.980579 4.778154 6.521314 7.178417 7.573916 2.157128 2.775680 1.096343 4.208912 2.152559 5.235112 3.462124 6.635587 5.425657 5.603556 6.240999 6.278099 6.496142 6.573333 6.108040 6.970312 7.034484 7.221775 7.100822 2.509816 3.069250 2.550438 3.096250 0.000000 8.882364 4.509505 4.670555 6.446293 7.191452 7.862712 2.166765 3.504413 1.096876 4.719437 2.161499 6.035439 2.701060 7.273686 5.254168 5.676870 6.101174 5.740710 5.683265 5.972673 6.522234 5.853232 6.126104 6.066180 7.566878 2.413216 2.543892 3.750974 3.840571 1.753912 0.000000 5.418143 5.920724 3.674350 5.819519 3.131324 3.739303 2.768856 2.154674 4.212381 1.095956 4.710011 2.155882 4.969263 2.756835 5.041771 3.248265 2.839773 3.079446 4.236029 2.890054 3.866233 5.014014 3.940689 4.891945 4.036120 3.085485 2.528574 3.061696 2.507609 4.724002 4.881431 0.000000 6.477050 7.041435 5.084102 7.273204 4.766812 5.176444 2.801224 2.162027 4.236583 1.098004 5.179897 2.160323 5.793917 2.801305 6.408790 4.834243 4.586113 4.742253 5.809888 4.308087 5.259894 6.397273 5.069198 6.072568 5.389235 2.576363 3.105377 2.507201 3.057101 4.413724 4.854276 1.752812 0.000000 8.092391 3.115319 4.036805 5.079710 7.334111 7.712054 3.508989 4.071731 2.170267 5.543784 1.094198 6.439075 2.147271 7.870225 4.062600 5.227138 6.180009 6.261441 6.060270 6.991520 5.745208 6.613745 7.468420 7.293807 7.025148 4.308641 3.860900 4.202559 3.729165 2.387979 2.565824 5.753399 6.095006 0.000000 6.382746 2.901164 2.631873 4.021076 5.717648 5.998146 2.759290 2.800999 2.165969 4.167908 1.092314 4.901706 2.160571 6.311649 3.013563 3.627075 4.653081 5.002569 5.077749 5.802257 4.053665 5.914579 6.540318 6.590792 5.293979 3.791798 3.031712 3.148164 2.150186 2.563125 3.061561 4.339288 4.924147 1.752826 0.000000 3.514704 6.484896 4.137986 5.729398 3.483920 3.108749 4.188897 2.760712 5.220190 2.155723 5.344262 1.096208 5.985798 2.157236 5.282727 3.359439 3.613632 4.682746 5.809660 4.957175 2.968565 6.925216 6.225562 7.104585 2.820125 4.723264 4.371054 3.092206 2.504838 5.370693 6.197164 2.521833 3.061542 6.184295 4.523148 0.000000 5.002774 7.561165 5.455498 7.232135 4.986880 4.725737 4.239500 2.806138 5.283361 2.158735 5.811871 1.097211 6.723962 2.161276 6.632721 4.924979 5.097159 5.901487 7.039124 5.875368 4.661298 7.979343 6.971804 7.949499 4.554645 4.427514 4.745871 2.602086 3.102095 5.152152 6.213358 3.060161 2.497595 6.558858 5.140450 1.752975 0.000000 7.446372 2.402099 2.447095 4.057230 5.342157 6.155823 2.873920 3.775099 2.721796 4.650843 2.197402 5.825512 1.088510 6.886078 2.879538 3.635992 4.045720 3.586784 3.137812 4.322809 4.773722 3.548651 4.622240 4.279734 5.909438 3.715076 2.220340 4.603881 3.513340 3.779134 2.846839 4.258640 5.227685 3.068104 2.652263 5.629355 6.421174 0.000000 8.782647 2.355849 3.804442 4.821468 7.049377 7.778205 3.845184 4.899111 2.944700 6.050061 2.178220 7.221525 1.092957 8.417948 3.721534 5.139364 5.740538 5.310547 4.662562 6.028517 6.115511 4.833598 6.153652 5.600608 7.374832 4.562420 3.547517 5.465299 4.651636 3.811603 2.696173 5.842584 6.545226 2.406701 3.057028 7.017682 7.649921 1.761622 0.000000 4.542354 7.946733 5.398148 7.090622 2.965279 2.948794 5.249659 4.230792 6.650910 2.818646 7.032340 2.178225 7.331647 1.094336 6.673420 4.375044 3.723623 4.425805 5.813360 4.091409 4.384675 6.706045 5.285263 6.486508 3.682192 5.450871 5.099219 4.781226 4.378641 6.992515 7.404252 2.572881 3.167104 8.026384 6.430053 2.523284 3.078169 6.642956 8.283310 0.000000 5.775968 8.860330 6.477157 8.365369 4.653315 4.632772 5.298795 4.266890 6.708775 2.827428 7.403675 2.178758 7.958306 1.095585 7.799432 5.679931 5.190736 5.716178 7.059045 5.182001 5.679860 7.807009 6.162691 7.418925 5.142497 5.203660 5.435575 4.481980 4.753290 6.831546 7.426645 3.113897 2.629105 8.327216 6.887388 3.075604 2.523169 7.339687 8.838006 1.768781 0.000000 4.327318 8.845311 6.356562 7.894093 4.305983 3.785988 6.042624 4.735682 7.308428 3.507783 7.690664 2.182675 8.270627 1.094537 7.553049 5.343126 5.058846 5.987343 7.331771 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3.398537 1.084323 2.154596 7.042835 5.343050 4.544747 6.926678 6.351071 7.513778 6.612044 4.330223 5.168223 8.205899 7.316835 6.696887 7.236723 5.479228 6.950855 5.460009 6.124831 7.165900 4.955158 2.472797 7.862484 4.297541 0.000000 9.770147 6.717457 5.992487 7.373440 6.083424 7.407402 6.057782 6.954569 6.794451 6.733880 7.024466 7.950451 5.973896 8.130870 6.636854 6.252170 5.364945 3.884575 3.398155 3.398601 7.588786 2.153777 2.154271 1.084487 8.027541 6.150128 5.018567 7.959136 7.139410 7.825830 6.515158 5.807067 6.828758 7.923328 7.398773 8.107120 8.852351 4.960945 6.063352 7.415766 8.240222 9.113079 4.286478 4.293860 8.374536 2.484259 2.484004 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:-4.3118,-1.8113,-.863;2.9713,-2.4141,-.5944;.7383,-1.0628,-.474;.8121,-2.6897,-2.063;-1.933,1.1924,-1.4076;-3.0057,.41,-1.3033;1.3585,.5358,2.7982;-.1013,.0674,2.8074;2.3727,-.5694,3.1382;-1.0967,1.18,2.4684;2.4618,-1.6985,2.097;-2.5521,.7035,2.4319;3.1743,-1.2463,.8211;-3.5345,1.8023,2.0223;1.3307,-2.0908,-1.1558;-.5248,-.6361,-.8302;-.7024,.7147,-1.1964;.4205,1.6722,-1.316;1.6211,1.3112,-1.943;.2798,2.9675,-.8001;-1.6163,-1.4609,-.7193;2.6644,2.2273,-2.0421;1.3285,3.8781,-.8935;2.5241,3.5099,-1.5112;-2.8472,-.8587,-.9839;1.4733,1.3487,3.5252;1.5899,.9733,1.82;-.3406,-.349,3.7948;-.234,-.7498,2.0905;2.1029,-1.0107,4.1049;3.3669,-.1256,3.2712;-.8354,1.6106,1.4951;-.9989,1.9953,3.1973;3.0032,-2.5512,2.5178;1.4582,-2.0554,1.8548;-2.6367,-.138,1.7344;-2.8294,.3105,3.4181;2.8486,-.2669,.4755;4.2568,-1.2047,.9661;-3.2977,2.1924,1.0276;-3.5034,2.6414,2.7261;-4.5632,1.4295,1.9934;1.7344,.326,-2.3773;-.6462,3.2518,-.3162;-1.5256,-2.4958,-.4208;3.585,1.9395,-2.5375;1.2126,4.8742,-.4812;3.3406,4.22,-1.583; 0.2113821 0.1554431 0.1440459 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= 1.15D-06 NBF= 1198 NBsUse= 1194 1.00D-06 EigRej= 9.78D-07 NBFU= 1194 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= 1333 1328 1330 1330 1333 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.60234084420 -1856.67576119929 -0.073420355093 -1856.67562654050 0.000134658787 -1856.67623554044 -0.000608999936 -1856.67628536008 -0.000049819640 -1856.67629112066 -0.000005760582 -1856.67629194410 -0.000000823435 -1856.67629197633 -0.000000032230 -1856.67629198882 -0.000000012498 -1856.67629198939 -0.000000000567 -1856.67629198957 -0.000000000178 -1856.67629198971 -0.000000000139 -1856.67629199 12 1.850287392474e+03 -9.618769816674e+03 3.282995719179e+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. 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5.02057 5.06391 5.08631 5.10447 5.13145 5.13966 5.15829 5.17868 5.18806 5.20580 5.26070 5.26711 5.28603 5.30706 5.33232 5.33803 5.35379 5.36877 5.38720 5.40541 5.42641 5.44440 5.46302 5.48808 5.50752 5.52078 5.56380 5.58152 5.58382 5.58879 5.60406 5.61169 5.61545 5.62887 5.64697 5.66918 5.68597 5.71999 5.79266 5.81645 5.82036 5.82688 5.84127 5.84604 5.86617 5.86974 5.89016 5.89737 5.90550 5.91480 5.92415 5.93463 5.96448 5.96515 5.98585 5.99286 6.06979 6.10059 6.11126 6.26618 6.29865 6.37386 6.46432 6.64001 6.68013 6.90106 6.97572 7.04751 7.10196 7.11697 7.13472 7.15923 7.17954 7.18359 7.19167 7.20010 7.20484 7.21161 7.21765 7.22797 7.23444 7.25708 7.26063 7.27401 7.29709 7.30542 7.30971 7.31946 7.33349 7.35277 7.36023 7.36236 7.38139 7.39343 7.40605 7.41504 7.42415 7.42788 7.43201 7.45371 7.46232 7.47445 7.48518 7.49611 7.50420 7.53395 7.53763 7.55497 7.58876 7.60813 7.62769 7.64265 7.67324 7.68882 7.69396 7.70004 7.71300 7.72713 7.75991 7.77732 7.79068 7.81086 7.83686 7.86247 7.87337 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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 -0.626067 -0.399794 -0.046701 -0.676516 -0.770003 -0.549236 -0.323095 -0.423438 -0.309606 -0.343408 -0.137362 -0.201001 -0.407650 -0.729748 0.772384 0.555208 0.861113 1.071168 -0.277374 -0.388687 0.311337 -0.332412 -0.519930 -0.430894 0.263022 0.134840 0.241289 0.135459 0.194955 0.145217 0.146921 0.287231 0.143620 0.141946 0.179535 0.226492 0.132042 0.283687 0.180025 0.173423 0.151274 0.152866 0.172391 0.182740 0.190864 0.154074 0.153085 0.154713 -0.00000 6.4737 0.6402 5.0103 8.2110 -168.0365 -166.8470 -171.4115 11.3532 -4.2064 -6.0111 0.7285 1.9180 -2.6465 11.3532 -4.2064 -6.0111 114.7714 35.6730 28.6207 10.5127 -15.3211 24.1176 17.1302 -3.5538 32.6994 -30.1219 -5784.5987 -3547.4635 -3184.7041 107.6443 -58.3108 180.8396 -37.2906 8.9373 18.2153 -1541.8501 -1494.9348 -1237.0536 -45.4869 -0.6232 27.8329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-29T00:00:00.000 0 Single Point pyridate CONF419 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.676292 RMSD=4.863e-09 Dipole=3.1566014,-0.6105158,-0.3147633 Quadrupole=-3.2532775,-7.5014887,10.7547662,0.5376008,-3.4939664,0.5850768 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -3.602323231 0.9895046808 2.8949941772 0 1.1975941514 -3.6829471844 -0.0391513041 0 0.0522561548 -1.3440407126 0.1721114333 0 -1.3357867889 -3.1347942549 0.3811805424 0 -2.0312890106 1.5109314029 -0.6033014518 0 -2.7603027602 1.6313595293 0.5047128152 0 3.1461232972 0.6347062659 0.5715452239 0 2.1434300521 1.1746265176 1.5979659883 0 3.8891716136 -0.6319828157 1.0286415104 0 1.4143400902 2.4357885596 1.1273461215 0 2.9964231712 -1.8746553932 1.189320388 0 0.3789890051 2.9503740585 2.1322256055 0 2.5649816112 -2.4485565046 -0.1614067099 0 -0.3967966417 4.1679045612 1.6260989323 0 -0.2316655953 -2.6818611183 0.2188526476 0 -0.9644318767 -0.418539722 0.2905329817 0 -1.1519336331 0.5148348557 -0.7506080051 0 -0.3759516627 0.4836720024 -2.011087964 0 -0.1275763686 -0.7211030874 -2.6831992519 0 0.1140973589 1.6813825068 -2.5486831846 0 -1.7070144596 -0.3146689748 1.4402447557 0 0.6064305573 -0.726793908 -3.8659312086 0 0.8550188544 1.6706423259 -3.7270943635 0 1.1060352015 0.467175265 -4.3867942608 0 -2.6079777745 0.7505903987 1.4731937062 0 3.8870972336 1.4142839167 0.3575690658 0 2.6261994866 0.447142005 -0.3752210315 0 2.6683555907 1.3853687097 2.5391079696 0 1.3979287067 0.4063003188 1.8289761723 0 4.3751614961 -0.4285006599 1.9900864743 0 4.695223403 -0.8592939299 0.3203007257 0 0.9163330787 2.2272641581 0.1736034408 0 2.146147746 3.2279283788 0.9209825072 0 3.5334596923 -2.6496838332 1.7444711815 0 2.1153769518 -1.6201317932 1.782721327 0 -0.3245968251 2.1433190599 2.3673868983 0 0.8820079528 3.1999745596 3.0748516152 0 2.2421334519 -1.6840060158 -0.8657405177 0 3.376853464 -3.0106840773 -0.6298423941 0 -0.9326184923 3.9371627664 0.7002346354 0 0.2767336711 5.0074740269 1.421682443 0 -1.1363190413 4.5048342849 2.3593089391 0 -0.5277205341 -1.6513739242 -2.3003339976 0 -0.0763067408 2.6149735386 -2.0341693152 0 -1.5791113496 -0.9960302569 2.2695287829 0 0.7841902727 -1.6638308322 -4.3816924009 0 1.2386637545 2.6020937252 -4.1283073269 0 1.6838487055 0.459980458 -5.3045038008