Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization pyributicarb CONF60 water EM64L-G16RevC.01 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 646 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H22N2O2S)] C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 308.2697999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7281,-1.4748,.8945;1.1194,-.4255,-.9197;-1.4948,3.2779,-.2863;2.5305,1.013,-.0129;.5179,2.1874,-.1738;-2.6785,-2.3583,1.576;-1.6783,-2.3688,.4254;-2.4393,-1.1992,2.5419;-2.5596,-3.6715,2.3591;-4.0974,-2.2279,1.009;-.6854,-1.4051,.2999;-1.7482,-3.3647,-.5554;.2002,-1.4462,-.7677;-.859,-3.3914,-1.6161;.1354,-2.4266,-1.7345;2.0959,-.2541,-.0157;1.7657,2.0551,-.607;3.7296,1.3699,.7318;2.3412,2.8885,-1.5427;1.5535,3.9219,-2.0463;-.2247,3.1458,-.6819;.2504,4.0631,-1.6261;-2.0328,2.3022,.5983;-3.176,-1.2365,3.3458;-1.4512,-1.2439,3.0039;-2.5415,-.227,2.0546;-1.5592,-3.7926,2.7791;-3.2715,-3.6841,3.1871;-2.7677,-4.5418,1.7354;-4.3512,-3.0535,.3428;-4.8295,-2.2235,1.8193;-4.2154,-1.298,.4492;-.5894,-.6062,1.023;-2.5109,-4.1309,-.4957;-.9348,-4.1718,-2.362;.8338,-2.4381,-2.5611;4.5813,.7799,.3997;3.5859,1.2069,1.7994;3.9446,2.4216,.5683;3.3604,2.745,-1.8729;1.9627,4.6038,-2.7795;-.3889,4.8473,-2.0072;-2.0134,1.3047,.1565;-3.0667,2.5933,.7686;-1.5081,2.2821,1.5542; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106946/Gau-37176.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106946/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussian/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyributicarb CONF60 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 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 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 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 0 0 0 2 2 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 -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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6487 1.382 1.3417 1.3368 1.4226 1.3396 1.4226 1.4559 1.3275 1.3146 1.5246 1.5277 1.5335 1.5335 1.3894 1.3996 1.0911 1.0917 1.0922 1.0917 1.0921 1.0908 1.0908 1.0921 1.0918 1.3877 1.0819 1.3843 1.0828 1.3785 1.3906 1.0822 1.0822 1.3788 1.0881 1.0895 1.0858 1.3936 1.0809 1.3764 1.0817 1.3995 1.0812 1.0912 1.0875 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.2835 118.3989 121.1726 120.0077 118.4774 118.5192 112.3083 109.1858 109.1819 108.3404 108.3102 109.4761 122.1624 120.0671 117.7683 109.5208 112.2246 112.2456 107.3343 107.2136 108.0618 111.2595 110.2784 112.1148 107.7197 107.8331 107.4487 112.1339 110.2597 111.2273 107.4713 107.841 107.7227 120.3363 121.0113 118.6509 121.24 120.0008 118.7586 119.1605 118.6465 122.048 120.7457 119.8007 119.4535 117.8613 120.8621 121.2754 123.813 125.0853 110.9986 116.2325 120.1175 123.6113 110.8333 110.8502 108.8714 108.7386 108.9236 108.5736 117.2273 121.3696 121.403 120.0561 119.9059 120.0313 119.6218 117.2255 123.1506 117.3984 121.7706 120.8309 111.6184 105.8611 112.0677 108.9665 109.236 108.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 66.2797 -118.0066 28.0508 -155.4787 -4.9923 175.5157 -60.5338 -178.9611 62.3587 -166.7528 16.8309 6.4271 -169.9892 55.1271 -127.0562 -118.1545 59.6622 57.2787 -63.568 177.0656 -129.3591 109.7943 -9.5721 179.2658 1.5335 178.3207 -2.2188 -0.6331 179.9073 -120.8243 59.7161 119.5176 -59.942 -179.8631 -60.7626 61.1741 -59.1831 59.9175 -178.1458 59.482 178.5826 -59.4807 60.6984 -179.8348 -60.1524 -61.9016 57.5652 177.2476 -179.8254 -60.3586 59.3238 60.0198 179.7306 -60.8317 -177.4015 -57.6907 61.747 -59.4588 60.252 179.6897 -179.5949 -0.0457 -0.1235 179.4257 179.4965 -0.2196 0.0135 -179.7026 175.6 0.0383 -3.9597 -179.5214 0.1853 -179.9432 179.9048 -0.2237 -175.4271 4.1827 0.1566 179.7663 -0.2658 -179.8738 179.8622 0.2542 -177.4997 2.603 0.1486 -179.7487 -1.1898 179.7553 178.7075 -0.3474 0.5737 -179.2616 179.6275 -0.2079 -179.3425 0.4944 1.1849 -178.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 646 A 1018 669 2121.8516347083 45 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= 646 RedAO= T EigKep= 1.01D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.11D-07 NBFU= 644 Berny optimization. local minimum Step number 53 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00268 0.00333 0.00364 0.00476 0.00528 0.00775 0.00896 0.01314 0.01809 0.01986 0.02102 0.02147 0.02238 0.02245 0.02261 0.02264 0.02276 0.02298 0.02303 0.02307 0.02335 0.02415 0.02666 0.02863 0.03191 0.03439 0.03949 0.05156 0.05362 0.05412 0.05446 0.05527 0.05617 0.05666 0.05725 0.06158 0.06543 0.07535 0.07685 0.10230 0.10663 0.11509 0.12604 0.13594 0.14869 0.15566 0.15680 0.15701 0.15869 0.15901 0.15961 0.15986 0.15998 0.15999 0.16006 0.16014 0.16036 0.16054 0.16086 0.16125 0.16233 0.16276 0.16456 0.16598 0.16896 0.18118 0.21335 0.21659 0.22033 0.22918 0.23204 0.23660 0.24049 0.24448 0.24837 0.25636 0.26108 0.26594 0.28265 0.28852 0.29570 0.30862 0.31756 0.31852 0.33534 0.34381 0.34565 0.34591 0.34615 0.34644 0.34674 0.34692 0.34782 0.34860 0.34885 0.34975 0.35060 0.35104 0.35351 0.35709 0.35738 0.35761 0.35825 0.35840 0.35866 0.36001 0.36267 0.38167 0.39322 0.41442 0.42530 0.42632 0.43202 0.44199 0.45833 0.46841 0.47278 0.47932 0.48401 0.48819 0.49651 0.51277 0.52998 0.56311 0.58485 0.59503 0.64370 1.07388 -3.01141905e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.15945 2.64526 2.57914 2.56536 2.72902 2.54269 2.72118 2.77818 2.52822 2.50373 2.90312 2.90636 2.91780 2.91948 2.63829 2.65781 2.06612 2.06707 2.06517 2.06752 2.06773 2.06408 2.06542 2.06824 2.06795 2.63050 2.04032 2.62966 2.04691 2.61544 2.63911 2.04871 2.04631 2.61581 2.05988 2.06298 2.05445 2.64546 2.04415 2.61319 2.04750 2.65243 2.04461 2.06064 2.05678 2.06151 2.11258 2.05636 2.11000 2.10685 2.06210 2.05436 1.96074 1.91529 1.89707 1.88770 1.89223 1.91029 2.12936 2.09840 2.05498 1.90752 1.94841 1.95408 1.88195 1.87786 1.89134 1.93361 1.91740 1.95427 1.88753 1.88825 1.88073 1.94575 1.92093 1.93213 1.88576 1.88923 1.88839 2.09732 2.12075 2.06504 2.11734 2.09136 2.07445 2.09235 2.05106 2.13575 2.10601 2.09152 2.08566 2.05496 2.09881 2.12940 2.15197 2.19450 1.93366 2.02412 2.09496 2.16366 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0.00002 -0.00004 -0.00004 -0.00010 0.00009 -0.00005 0.00015 0.00001 0.00008 0.00007 0.00007 0.00003 0.00002 0.00002 -0.00012 0.00003 -0.00010 0.00005 -0.00019 -0.00016 -0.00020 -0.00017 -0.00020 -0.00017 -0.00006 -0.00007 -0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00006 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00008 0.00007 -0.00006 -0.00008 0.00003 0.00002 0.00004 0.00003 0.00003 0.00001 0.00005 0.00002 0.00006 0.00009 -0.00007 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00018 -0.00019 -0.00021 -0.00008 0.00002 -0.00001 0.00003 -0.00034 -0.00029 -0.00036 -0.00030 -0.00035 -0.00029 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00005 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 0.00004 0.00002 -0.00001 -0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00005 0.00002 0.00007 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00005 0.00002 -0.00004 -0.00007 0.00002 0.00002 0.00005 0.00005 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 3.15944 2.64524 2.57915 2.56535 2.72903 2.54270 2.72119 2.77817 2.52823 2.50374 2.90312 2.90637 2.91779 2.91949 2.63829 2.65780 2.06612 2.06708 2.06518 2.06753 2.06773 2.06408 2.06542 2.06824 2.06795 2.63050 2.04032 2.62967 2.04691 2.61545 2.63910 2.04871 2.04631 2.61581 2.05988 2.06298 2.05445 2.64546 2.04415 2.61319 2.04750 2.65244 2.04461 2.06063 2.05678 2.06152 2.11262 2.05637 2.10998 2.10686 2.06209 2.05435 1.96072 1.91532 1.89704 1.88770 1.89225 1.91029 2.12933 2.09843 2.05497 1.90752 1.94839 1.95410 1.88195 1.87785 1.89133 1.93362 1.91739 1.95429 1.88752 1.88825 1.88071 1.94572 1.92093 1.93213 1.88577 1.88924 1.88840 2.09733 2.12074 2.06504 2.11734 2.09137 2.07445 2.09235 2.05107 2.13574 2.10602 2.09151 2.08566 2.05495 2.09881 2.12940 2.15199 2.19450 1.93364 2.02413 2.09494 2.16366 1.92513 1.92308 1.89166 1.90469 1.91324 1.90591 2.04835 2.10901 2.12582 2.09112 2.09475 2.09720 2.08493 2.04130 2.15694 2.05121 2.13628 2.09568 1.92912 1.83471 1.93510 1.92490 1.91755 1.92116 0.89920 -2.33643 0.72169 -2.49951 -0.10130 3.04699 -1.01892 -3.09579 1.11187 -2.92741 0.29615 0.11330 -2.94633 0.99784 -2.17484 -2.04539 1.06511 0.96518 -1.13882 3.05985 -2.27458 1.90460 -0.17992 -3.14051 0.03354 3.10619 -0.04257 -0.11242 3.06201 -2.21309 0.96134 1.98158 -1.12718 -3.11547 -1.03511 1.08888 -0.99890 1.08146 -3.07773 1.07094 -3.13188 -1.00788 1.04950 3.13391 -1.06021 -1.09494 0.98946 3.07853 3.12990 -1.06888 1.02019 1.04617 3.13841 -1.05796 -3.10098 -1.00874 1.07807 -1.04549 1.04675 3.13356 -3.11416 0.01425 -0.00461 3.12380 3.11523 -0.01871 0.00510 -3.12885 3.04423 0.00139 -0.08460 -3.12744 -0.00229 3.14068 3.13173 -0.00849 -3.04353 0.09205 0.00153 3.13711 -0.00107 -3.13654 3.13915 0.00368 -3.11241 0.03380 -0.00452 -3.14150 -0.01667 3.14154 3.12026 -0.00471 0.00855 -3.12629 3.13350 -0.00134 -3.12638 0.00862 0.02221 -3.12597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001698 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.827723e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6719 1.3998 1.3648 1.3575 1.4441 1.3455 1.44 1.4702 1.3379 1.3249 1.5363 1.538 1.544 1.5449 1.3961 1.4065 1.0933 1.0938 1.0928 1.0941 1.0942 1.0923 1.093 1.0945 1.0943 1.392 1.0797 1.3916 1.0832 1.384 1.3966 1.0841 1.0829 1.3842 1.09 1.0917 1.0872 1.3999 1.0817 1.3828 1.0835 1.4036 1.082 1.0904 1.0884 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.042 117.8209 120.8938 120.7136 118.1498 117.706 112.3421 109.7378 108.6941 108.1574 108.4169 109.4517 122.0034 120.2295 117.7416 109.2929 111.6357 111.9604 107.8277 107.5932 108.3656 110.788 109.8587 111.9715 108.1473 108.189 107.7576 111.483 110.0611 110.7029 108.0461 108.2446 108.1967 120.1676 121.51 118.3182 121.3148 119.8262 118.8575 119.8827 117.5171 122.3693 120.6657 119.835 119.4992 117.7403 120.2531 122.0057 123.2989 125.7355 110.7907 115.9737 120.0321 123.9683 110.3018 110.1842 108.3845 109.1306 109.6212 109.2 117.3616 120.8382 121.7996 119.8127 120.0197 120.1607 119.4578 116.9577 123.5833 117.5254 122.3994 120.0741 110.5299 105.1218 110.8734 110.2891 109.8669 110.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 51.5305 -133.8583 41.3417 -143.2188 -5.8033 174.5826 -58.3857 -177.3817 63.6991 -167.7318 16.9644 6.502 -168.8017 57.1688 -124.6072 -117.2094 61.0146 55.2977 -65.2524 175.3144 -130.3136 109.1363 -10.2969 -179.9335 1.9205 177.9723 -2.4405 -6.4213 175.4564 -126.78 55.0976 113.5562 -64.5662 -178.5023 -59.3058 62.3905 -57.2338 61.9627 -176.341 61.3594 -179.4441 -57.7478 60.1345 179.5622 -60.7425 -62.7331 56.6946 176.3899 179.334 -61.2383 58.457 59.9441 179.8209 -60.6141 -177.6684 -57.7917 61.7733 -59.8978 59.9789 179.5439 -178.4305 0.8154 -0.2635 178.9824 178.4929 -1.0692 0.2919 -179.2702 174.4189 0.0783 -4.8508 -179.1914 -0.1312 179.9474 179.435 -0.4863 -174.3792 5.2764 0.0884 179.7439 -0.0616 -179.7107 179.86 0.2109 -178.3311 1.935 -0.2563 -179.9902 -0.9562 179.9962 178.7749 -0.2727 0.4886 -179.1247 179.5348 -0.0785 -179.1281 0.4946 1.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0507432910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7281,-1.4748,.8946;1.1194,-.4255,-.9197;-1.4948,3.2779,-.2863;2.5305,1.013,-.0129;.5179,2.1874,-.1738;-2.6785,-2.3583,1.576;-1.6783,-2.3688,.4254;-2.4393,-1.1992,2.5419;-2.5596,-3.6714,2.3591;-4.0974,-2.2279,1.009;-.6854,-1.4051,.2999;-1.7482,-3.3647,-.5554;.2002,-1.4462,-.7677;-.859,-3.3914,-1.6161;.1355,-2.4266,-1.7345;2.0959,-.2541,-.0157;1.7657,2.0552,-.607;3.7296,1.3699,.7318;2.3412,2.8885,-1.5427;1.5535,3.9219,-2.0463;-.2247,3.1458,-.6819;.2504,4.0631,-1.6261;-2.0328,2.3022,.5983;-3.176,-1.2365,3.3458;-1.4512,-1.2439,3.0039;-2.5416,-.227,2.0546;-1.5592,-3.7926,2.7791;-3.2715,-3.6841,3.1872;-2.7677,-4.5418,1.7355;-4.3512,-3.0535,.3428;-4.8295,-2.2235,1.8193;-4.2155,-1.298,.4492;-.5894,-.6062,1.023;-2.5109,-4.1309,-.4957;-.9348,-4.1718,-2.3619;.8338,-2.4381,-2.5611;4.5813,.7798,.3997;3.5859,1.2069,1.7994;3.9446,2.4216,.5683;3.3604,2.745,-1.8729;1.9627,4.6038,-2.7795;-.3889,4.8473,-2.0072;-2.0134,1.3047,.1565;-3.0667,2.5933,.7686;-1.5081,2.2821,1.5542; 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3.470182 2.741940 2.809928 4.203562 4.129077 5.179471 5.168565 4.860664 5.272818 6.142185 6.574885 6.949588 4.770403 6.173277 2.918491 1.764091 1.773163 0.000000 5.502143 5.829312 7.612633 7.046841 6.995606 2.186361 2.769896 2.761914 1.094087 3.483553 3.645730 3.327292 4.694141 4.461966 5.063156 5.989297 7.611364 7.870544 8.941231 9.647751 7.832830 9.160598 6.347341 3.067888 2.581697 3.786193 0.000000 6.956643 6.936916 7.679320 8.096066 7.574251 2.174657 3.471781 2.698000 1.094194 2.764855 4.551420 4.060355 5.777080 5.408933 6.166083 7.194809 8.427013 8.963171 9.754638 10.264111 8.190645 9.559427 6.286889 2.430313 3.065968 3.702317 1.772008 0.000000 6.672638 6.367162 7.746502 7.932850 7.524191 2.199787 2.791717 3.468565 1.092263 2.773307 4.101386 2.769764 5.042403 4.052925 5.057664 6.869157 8.265306 8.966130 9.516336 10.044622 8.143464 9.425243 6.482223 3.693208 3.791527 4.344293 1.770911 1.766158 0.000000 7.355673 6.155420 6.120219 7.738325 6.604521 2.195030 2.758874 3.469805 2.778001 1.092972 3.981381 2.817630 4.916027 4.049459 4.978118 6.944070 7.606899 8.962982 8.721901 8.901411 6.821357 8.026152 4.914183 3.728753 4.341761 3.768702 3.784371 3.128774 2.581786 0.000000 7.634988 6.774804 6.084923 7.940802 6.705355 2.178222 3.462371 2.716070 2.757862 1.094466 4.469788 4.102534 5.694006 5.420196 6.122791 7.296389 7.823530 8.993535 9.024456 9.195010 6.925523 8.231929 4.702836 2.489382 3.736077 3.038488 3.767956 2.548866 3.102160 1.770192 0.000000 6.845656 5.484183 4.509999 6.713811 5.245581 2.186241 2.753233 2.758511 3.482936 1.094311 3.458756 3.437551 4.514918 4.507902 4.983969 6.175261 6.396202 7.899034 7.500777 7.572125 5.339855 6.588881 3.229115 3.113559 3.766760 2.547518 4.336488 3.767042 3.787534 1.772290 1.772964 0.000000 3.305505 2.616457 4.200614 3.464529 3.103719 2.800855 2.165772 2.495063 3.976456 3.815662 1.079693 3.395123 2.128213 3.858670 3.389495 2.760926 3.753153 4.529145 5.097318 5.778906 4.073387 5.367660 3.301052 3.565121 2.334163 2.210477 3.906623 4.697173 4.642971 4.486146 4.571944 3.619635 0.000000 6.264106 5.229193 6.918243 7.184948 6.693078 2.746230 2.160282 4.243066 2.842370 2.992511 3.386199 1.083180 3.833618 2.136504 3.394290 6.103950 7.341766 8.437939 8.419454 8.859537 7.194995 8.304691 5.920106 4.875490 4.630944 4.714877 3.326238 3.764908 2.221818 2.399106 3.870588 3.559942 4.304843 0.000000 5.923539 4.523188 7.234241 6.740241 6.625841 4.699544 3.416715 5.961182 5.022910 5.074952 3.864076 2.147758 3.366189 1.084133 2.148671 5.625391 6.908769 8.059528 7.717868 8.219256 7.145990 7.960835 6.656331 6.830420 6.123703 6.193607 5.160197 6.057555 4.515849 4.552824 6.094760 5.264105 4.942782 2.453720 0.000000 4.342729 2.596343 6.283782 4.739136 5.084314 5.453313 3.917466 6.216294 6.160698 6.099924 3.407555 3.414325 2.144362 2.173930 1.082859 3.740534 4.965905 6.033730 5.595246 6.275821 5.752774 6.356320 6.078860 7.269738 6.143436 6.160323 6.064325 7.227193 6.059624 5.971096 7.175822 5.971504 4.268064 4.299942 2.504445 0.000000 2.987746 3.920185 6.654478 2.112243 4.361850 7.893911 6.992263 7.335067 8.754696 8.978617 5.636962 7.744940 5.124935 7.371046 6.110392 2.732388 3.275066 1.090040 3.672717 5.043795 5.495786 5.838106 6.832519 8.244115 6.680717 6.950229 8.249621 9.494918 9.382965 9.577307 9.717882 8.653543 5.170232 8.803158 8.210659 6.072610 0.000000 3.033701 4.065023 5.900395 2.112021 3.779920 7.004782 6.404782 6.166616 7.904580 8.075708 5.101463 7.419824 5.038231 7.366434 6.274575 2.795903 3.145860 1.091680 3.968325 5.160828 4.958551 5.595288 5.872842 6.957264 5.501436 5.731029 7.444804 8.494895 8.683014 8.826165 8.672021 7.750393 4.349633 8.428477 8.338716 6.533132 1.777615 0.000000 4.150810 4.300983 5.608989 2.086014 3.524382 8.019432 7.264202 7.296120 9.100555 8.891447 5.883717 8.160925 5.548511 7.911942 6.675868 3.321558 2.512136 1.087166 2.714348 3.879496 4.430342 4.626706 6.015013 8.137497 6.812508 6.677459 8.764824 9.746865 9.801198 9.584032 9.565400 8.385455 5.238360 9.216820 8.819834 6.733278 1.779326 1.776040 0.000000 5.103811 3.964061 5.165776 2.678601 3.372060 8.462325 7.416910 8.121218 9.686029 9.075312 6.075845 7.989041 5.320079 7.421902 6.094845 3.735823 2.149724 2.990620 1.081716 2.173892 3.808511 3.398872 5.982622 9.081404 7.880245 7.419259 9.520677 10.470649 10.174098 9.558243 9.914643 8.425322 5.779264 9.051780 8.152436 5.853999 3.271342 4.009160 2.549730 0.000000 7.185246 5.405446 4.491224 4.596214 3.861867 9.207279 8.289195 8.913007 10.620484 9.420376 7.116907 8.820620 6.509021 8.330274 7.176795 5.601506 3.368251 5.132335 2.156715 1.083491 3.375530 2.142843 5.756315 9.782179 8.960028 8.021746 10.699674 11.325167 11.061776 9.865688 10.207296 8.553913 6.844595 9.789584 8.999193 6.989974 5.666192 5.967717 4.499102 2.512069 0.000000 7.672737 5.588137 2.575813 5.243041 3.367038 8.046807 7.409212 7.758521 9.567309 7.911358 6.493008 8.023034 6.271896 7.839573 6.992063 6.033504 3.804588 6.084367 3.405418 2.164776 2.159353 1.081962 4.013253 8.482836 8.083914 6.758275 9.875697 10.129190 10.009388 8.382686 8.575344 6.911488 6.192313 8.850899 8.556915 7.110762 6.900512 6.626143 5.626947 4.321309 2.507061 0.000000 5.576196 3.771323 2.092631 4.552071 2.681568 3.633854 3.295439 3.520875 5.173085 3.545757 2.823173 4.196508 3.447637 4.640451 4.334251 4.409860 3.914867 5.772880 4.926175 4.938669 2.692786 3.983980 1.090442 4.289434 4.090370 2.651278 5.609546 5.698314 5.657821 4.166290 4.268378 2.657998 2.611381 4.905865 5.567754 5.092463 6.619771 5.819776 6.067660 5.909212 5.940810 4.445100 0.000000 7.158628 5.491863 2.022430 5.909972 3.749109 4.573388 4.720136 4.226689 6.071910 4.031658 4.488677 5.629866 5.232436 6.238478 6.076313 6.000679 5.082422 6.954096 5.920421 5.603966 3.262390 4.373109 1.088402 4.619080 4.990412 3.245888 6.668807 6.320496 6.602612 4.735154 4.383455 2.996144 4.126554 6.134278 7.098944 6.826762 7.914997 6.906171 7.058795 6.981091 6.509063 4.477338 1.787953 0.000000 5.806134 4.608212 2.097201 4.561265 2.679529 4.333928 4.400159 3.544564 5.794860 4.404863 3.784635 5.578610 4.585866 6.146387 5.732234 4.752888 3.960027 5.424845 5.009712 5.033592 2.734795 4.066432 1.090905 4.082308 3.975822 2.456775 6.121122 6.098470 6.526995 5.290078 4.797390 3.607803 3.057676 6.274769 7.148414 6.485267 6.422997 5.239974 5.576853 6.002649 6.050316 4.533046 1.785401 1.785997 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4057,-3.2078,-.865;-.7115,-1.2422,.9257;-1.4752,3.2087,-.1154;-2.3391,-1.3576,-.5956;-1.9436,.9526,-.3563;3.5757,.6754,-.729;2.7295,-.0392,.3356;2.8383,.8038,-2.0726;4.8824,-.1108,-.9705;3.9154,2.0944,-.2212;1.3959,-.3856,.1108;3.2779,-.3309,1.5975;.6548,-1.0033,1.1143;2.5224,-.9494,2.589;1.1898,-1.2967,2.3566;-1.1668,-1.8801,-.1917;-2.7758,-.0689,-.1243;-3.1459,-2.0297,-1.6246;-4.0083,.0622,.4919;-4.3922,1.3463,.8962;-2.3109,2.1541,.0642;-3.5396,2.4154,.6906;-.1595,2.9429,-.6481;3.4928,1.2936,-2.7986;2.563,-.1747,-2.4767;1.9317,1.4076,-1.9851;4.6666,-1.1248,-1.3201;5.4832,.3923,-1.7343;5.4885,-.1842,-.0648;4.4787,2.0603,.7148;4.5219,2.6234,-.9629;3.0024,2.6731,-.0507;.909,-.1752,-.8297;4.306,-.066,1.8124;2.9697,-1.164,3.5529;.5807,-1.7743,3.1139;-3.3532,-3.0586,-1.3304;-2.615,-2.0304,-2.5785;-4.0809,-1.4864,-1.7362;-4.6414,-.7997,.6545;-5.3483,1.4982,1.3827;-3.7877,3.4224,.9988;.3794,2.2456,-.0059;.342,3.9088,-.6611;-.2238,2.5408,-1.6602; 0.3304136 0.1791384 0.1450025 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 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= 646 RedAO= T EigKep= 1.00D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 3.71D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 -1.22428085e+00 1.49539947e+00 3.27327745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 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 0.006847076 -0.013893743 0.009619753 -0.001464430 0.005894659 -0.010415546 -0.011431090 0.007528516 -0.000749941 0.003376227 0.000254900 0.001492663 -0.004059516 -0.006786008 0.008738419 0.000296599 0.000606437 0.000520661 -0.000264359 -0.000032348 0.000251079 0.000065946 0.004423654 0.003746392 -0.000294091 -0.005037798 0.003010186 -0.005607028 0.000084649 -0.001741515 -0.000183440 0.005053116 0.003540638 -0.003460100 -0.003987710 -0.000185127 -0.006719245 -0.006692679 0.000372454 -0.000061828 -0.003718933 -0.003374617 0.002393484 -0.000106925 -0.004861974 0.001780006 0.004353013 0.000718415 0.003082120 0.003114619 -0.003496978 0.006962679 0.004359533 0.002934497 0.004631951 0.000592640 -0.002529889 0.002343983 0.002999960 -0.003842906 0.006750933 0.003888845 -0.006139014 -0.002381115 0.004084245 -0.002009987 -0.006960929 -0.008523721 0.007856112 -0.001289218 -0.000445887 0.001178138 0.001466395 -0.000504335 0.000199483 -0.000110007 0.000734863 -0.001050809 0.001843448 0.000404426 0.000222239 -0.001310807 0.000445564 0.001181029 -0.000285369 -0.000752279 -0.001267247 0.000246996 -0.001250604 -0.000774372 -0.000836445 -0.000025612 0.001613765 0.000573849 0.001556517 -0.000845217 0.001249172 -0.000327439 -0.001518119 -0.000279760 -0.000203347 0.000289516 -0.000071529 -0.001023882 -0.001022722 0.001045127 0.001042076 0.000118693 0.001039424 -0.001210863 -0.000636018 -0.000841830 -0.000471917 0.001540916 -0.000362773 0.001287743 -0.000673279 0.000637644 -0.000618347 0.000375877 0.000516839 0.000868574 -0.000986242 -0.001320504 -0.000046260 0.000511043 0.001590541 -0.000082167 -0.001395687 -0.000978378 0.001417191 -0.000550426 0.001833358 0.000747063 0.000035667 0.013893743 0.003534819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1357.64626489746 -1357.64626573086 -0.000000833400 -1357.64626573510 -0.000000004241 -1357.64626574004 -0.000000004941 -1357.64626574049 -0.000000000448 -1357.64626574044 0.000000000043 -1357.64626574045 -0.000000000008 -1357.64626574052 -0.000000000071 -1357.64626574052 0.000000000002 -1357.64626574 9 1.352853033367e+03 -7.431889220720e+03 2.595674058652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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) PT228716.200S Thu Jun 1 19:49:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N 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 -0.607604 0.206629 -0.223085 0.355261 -0.206114 0.785926 0.219399 -0.670821 -0.690252 -0.628295 -0.327355 -0.201460 -0.267842 -0.351670 0.081025 -0.037433 -0.722278 -0.285127 0.371747 -0.241657 -0.032703 0.015442 -0.272458 0.163878 0.153585 0.161388 0.150470 0.153780 0.156810 0.153963 0.153398 0.147227 0.183805 0.160476 0.165082 0.162763 0.196821 0.204966 0.187162 0.176798 0.179729 0.172250 0.185493 0.179996 0.180884 -0.00000 -88.80854 -19.18467 -19.16545 -14.37774 -14.32231 -10.32099 -10.27693 -10.26220 -10.24244 -10.21319 -10.20295 -10.19717 -10.18604 -10.18560 -10.18477 -10.18423 -10.17816 -10.17608 -10.17446 -10.17060 -10.15062 -10.15012 -10.14865 -7.89648 -5.86048 -5.85523 -5.85139 -1.11281 -1.08381 -0.99658 -0.94235 -0.86865 -0.81843 -0.81693 -0.79112 -0.76665 -0.74861 -0.73796 -0.71871 -0.70491 -0.68087 -0.67981 -0.65542 -0.63228 -0.62498 -0.62341 -0.58116 -0.57005 -0.53800 -0.53110 -0.50819 -0.50577 -0.49517 -0.48749 -0.48441 -0.47489 -0.46360 -0.45562 -0.44925 -0.43643 -0.43452 -0.43406 -0.42374 -0.41676 -0.40758 -0.40528 -0.40071 -0.39951 -0.39236 -0.38373 -0.37996 -0.37164 -0.36786 -0.36044 -0.35738 -0.35242 -0.34197 -0.32864 -0.32649 -0.31852 -0.31109 -0.29920 -0.29128 -0.26559 -0.25152 -0.24169 -0.23547 -0.23132 -0.05321 -0.02957 -0.01629 -0.01423 -0.01254 0.00167 0.01210 0.01679 0.02047 0.02692 0.03172 0.03350 0.03524 0.04213 0.04602 0.04729 0.04788 0.05222 0.05514 0.06042 0.06148 0.06982 0.07055 0.07524 0.07642 0.07812 0.08110 0.08654 0.08936 0.09454 0.09701 0.10252 0.10430 0.10672 0.10991 0.11232 0.11417 0.11704 0.12150 0.12478 0.12825 0.13011 0.13055 0.13634 0.13935 0.14107 0.14234 0.14840 0.14913 0.15296 0.15643 0.15778 0.16007 0.16501 0.16561 0.16854 0.17052 0.17539 0.17600 0.17740 0.18420 0.18566 0.18603 0.18936 0.19316 0.19434 0.19896 0.20234 0.20560 0.20677 0.20967 0.21007 0.21534 0.21567 0.21740 0.22197 0.22535 0.22646 0.22936 0.23075 0.23538 0.23822 0.24064 0.24160 0.24192 0.24325 0.24769 0.25009 0.25527 0.25580 0.26011 0.26223 0.26447 0.26745 0.27127 0.27296 0.27460 0.28016 0.28255 0.28357 0.29087 0.29370 0.29540 0.30026 0.30210 0.30337 0.30653 0.30963 0.31698 0.31899 0.32210 0.32348 0.32647 0.32730 0.32886 0.33518 0.34006 0.34465 0.34915 0.35567 0.35905 0.36434 0.36801 0.37440 0.37891 0.38064 0.38503 0.38875 0.39511 0.39794 0.40034 0.40921 0.41201 0.41817 0.42441 0.42975 0.43124 0.43959 0.44143 0.45520 0.45627 0.47045 0.47570 0.48453 0.49154 0.49608 0.49852 0.50162 0.51025 0.51226 0.52149 0.53347 0.53809 0.54072 0.55078 0.56010 0.56295 0.56977 0.57733 0.58015 0.58564 0.58730 0.59059 0.59352 0.60013 0.60670 0.61276 0.61675 0.62562 0.63424 0.64041 0.64425 0.65142 0.65470 0.66104 0.66408 0.66646 0.67420 0.67567 0.67950 0.68352 0.68429 0.69366 0.69840 0.70146 0.70454 0.70835 0.71250 0.71455 0.71993 0.72610 0.72998 0.73125 0.73583 0.73735 0.74393 0.75285 0.75414 0.75763 0.76063 0.76480 0.77221 0.78389 0.78550 0.79458 0.79920 0.80151 0.80590 0.81247 0.81843 0.83093 0.83602 0.84160 0.84380 0.85176 0.85629 0.86190 0.86948 0.87574 0.88180 0.90036 0.90237 0.91443 0.91775 0.92263 0.93142 0.94742 0.95064 0.95241 0.96100 0.96523 0.97224 0.98113 0.98852 0.99936 1.00283 1.01758 1.02016 1.02358 1.04077 1.04433 1.04812 1.05202 1.06699 1.07420 1.07520 1.07965 1.08361 1.09839 1.10367 1.11077 1.11397 1.12029 1.12978 1.14684 1.15814 1.16266 1.17492 1.18510 1.19771 1.20500 1.21928 1.24152 1.25676 1.25842 1.26996 1.28695 1.30345 1.31008 1.31603 1.33214 1.35762 1.36709 1.38729 1.39474 1.41194 1.41986 1.42648 1.44758 1.46272 1.46435 1.47218 1.47382 1.47623 1.48445 1.49118 1.50408 1.51417 1.52059 1.52138 1.52349 1.53508 1.54014 1.54428 1.54996 1.55258 1.55622 1.56384 1.57468 1.57861 1.58538 1.59087 1.59692 1.59873 1.60350 1.61648 1.62143 1.63053 1.64276 1.64747 1.65491 1.66310 1.66661 1.67204 1.68491 1.68753 1.69226 1.69278 1.69844 1.70642 1.71729 1.72826 1.74198 1.74654 1.74749 1.75461 1.76026 1.77092 1.77853 1.78383 1.78603 1.78948 1.79909 1.80567 1.80964 1.82000 1.82609 1.83339 1.84260 1.85748 1.86635 1.87387 1.89748 1.90373 1.91056 1.92010 1.93218 1.93581 1.94359 1.94673 1.95414 1.96097 1.96159 1.97069 1.97787 1.99400 1.99814 2.00736 2.01933 2.02610 2.03059 2.04395 2.04804 2.06077 2.06642 2.07422 2.08356 2.09588 2.09995 2.10772 2.13391 2.13700 2.15396 2.15629 2.16733 2.17555 2.19675 2.20618 2.21153 2.22046 2.23213 2.24767 2.25460 2.27523 2.28586 2.31752 2.32978 2.34722 2.35868 2.38424 2.40190 2.42430 2.43251 2.44136 2.44738 2.46362 2.47144 2.48280 2.49662 2.50202 2.51724 2.52676 2.52834 2.53869 2.54258 2.54588 2.55463 2.56151 2.56591 2.57446 2.57726 2.58405 2.59934 2.60689 2.61800 2.62092 2.62530 2.63081 2.63939 2.66689 2.67555 2.67858 2.68883 2.69778 2.71753 2.72096 2.72891 2.73560 2.74319 2.74867 2.75332 2.76433 2.76713 2.77268 2.77795 2.78805 2.79273 2.79743 2.81165 2.81455 2.82074 2.82320 2.82818 2.85108 2.86627 2.87321 2.88525 2.89056 2.89787 2.92092 2.93340 2.94693 2.95043 2.96516 2.97237 2.99795 3.02575 3.03429 3.04015 3.05779 3.06445 3.06985 3.09223 3.09910 3.12145 3.13433 3.15314 3.19798 3.20341 3.21130 3.22801 3.23486 3.25761 3.26210 3.27567 3.28953 3.30881 3.35408 3.39797 3.42500 3.42823 3.45697 3.46952 3.51872 3.55415 3.56525 3.59853 3.64402 3.64960 3.69507 3.74551 3.78381 3.78558 3.79580 3.79720 3.80856 3.81754 3.82578 3.84295 3.85814 3.86086 3.87705 3.91784 3.97542 4.00955 4.01173 4.03132 4.03757 4.04698 4.08144 4.14052 4.17308 4.19031 4.20635 4.28026 4.29167 4.43296 4.44802 4.54685 4.83663 4.86547 4.93998 5.03530 5.20381 5.23270 5.38564 5.45393 5.78920 5.83076 8.03656 17.37779 17.43719 17.57409 23.63007 23.66656 23.72384 23.82520 23.90012 23.93714 23.94986 23.95848 23.97548 23.98361 23.98897 24.00202 24.00971 24.08075 24.09206 24.10826 24.15147 24.19611 35.56221 35.70668 49.94205 49.96593 189.21754 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 S O O N N 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 -0.570145 0.180660 -0.238505 0.366345 -0.188438 0.737815 0.214978 -0.676732 -0.672302 -0.664980 -0.304506 -0.114617 -0.394563 -0.294802 0.015941 0.069206 -0.811128 -0.277863 0.433159 -0.264021 -0.069143 0.027787 -0.266574 0.164414 0.155535 0.146679 0.151913 0.153901 0.154698 0.156234 0.153677 0.143912 0.189553 0.161452 0.167193 0.167086 0.200051 0.209362 0.191632 0.179863 0.183255 0.174946 0.191617 0.181529 0.183927 -0.00000 -1.24962266e+00 1.81389873e+00 9.61168935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1762 4.6105 0.2443 5.6040 -108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246 28.4554 -24.9662 -3.4892 8.1006 0.1820 -3.8246 -123.8258 73.5006 12.6828 -17.4349 9.4208 20.1363 0.7508 -1.7233 7.3998 -24.5498 -5982.7589 -3300.5780 -1334.7172 35.2745 -58.7269 23.8915 -33.2433 63.2706 -57.0427 -1568.4187 -1265.5970 -738.2499 64.4462 -39.5295 -4.9295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1357.6462657 1.8E-9 2.693E-6 0.6562577,0.963964,-1.6202217,19.4131821,-7.9586156,-1.2619482 C01 [X(C18H22N2O2S1)] -0.7251015 2.0033799 -0.5672044 0.000000907 -0.000002531 0.000000465 -0.000003433 -0.000003174 -0.000001215 0.000006872 -0.000002809 0.000001698 0.000006634 0.000001505 0.000002723 -0.000000251 -0.000002059 0.000005214 -0.000001101 0.000000298 -0.000000225 -0.000001312 0.000003062 0.000002290 -0.000002161 -0.000000989 -0.000003197 -0.000003662 0.000003773 -0.000004203 -0.000000615 0.000000974 -0.000001428 -0.000005239 -0.000002456 0.000000793 -0.000003729 0.000000526 -0.000003033 0.000003128 0.000003224 -0.000002478 0.000000304 0.000000648 -0.000001848 -0.000002632 0.000000084 0.000000980 -0.000000234 -0.000007015 0.000005887 0.000000122 -0.000003642 -0.000005111 -0.000005124 -0.000003540 0.000003687 0.000002460 -0.000000911 0.000000153 0.000004030 0.000001230 0.000000435 -0.000002331 0.000004160 0.000004277 0.000005575 0.000000638 0.000000716 0.000003808 0.000003008 -0.000004644 -0.000001808 0.000001117 -0.000000539 -0.000001161 -0.000000234 -0.000000205 0.000001168 0.000001057 -0.000000236 -0.000003467 -0.000000403 -0.000001661 -0.000003880 0.000000644 -0.000002025 -0.000003957 0.000000596 -0.000001448 -0.000002153 0.000002059 -0.000002818 -0.000001461 0.000001854 -0.000001866 0.000000748 0.000005847 -0.000002686 -0.000003315 0.000000751 0.000000787 -0.000001120 0.000001258 -0.000002646 -0.000001969 0.000001187 -0.000001253 -0.000000581 -0.000000098 -0.000000986 0.000002177 -0.000002952 0.000002132 0.000001104 -0.000004024 0.000002053 0.000002287 -0.000003236 0.000002238 0.000003700 -0.000002323 0.000004257 0.000004130 -0.000000551 0.000002268 0.000004065 0.000000442 0.000000869 0.000000651 0.000000855 0.000000519 0.000000995 0.000001292 -0.000000492 0.000001830 0.000000859 0.000001802 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9088,-1.4818,.9853;1.3248,-.5497,-.9603;-1.6763,2.9514,-.4979;2.5395,1.0173,.0624;.4315,2.0283,-.229;-2.5623,-2.2327,1.6576;-1.6048,-2.2939,.4577;-2.0867,-1.2437,2.7352;-2.678,-3.63,2.3042;-3.9526,-1.7798,1.159;-.5169,-1.4277,.3343;-1.8294,-3.215,-.5811;.3075,-1.4952,-.7853;-.9945,-3.2688,-1.6931;.0942,-2.4019,-1.809;2.2232,-.2902,.0338;1.7153,1.9921,-.6038;3.6632,1.5003,.8781;2.2716,2.8451,-1.5414;1.427,3.7947,-2.1286;-.3584,2.9119,-.8212;.0903,3.8367,-1.7769;-2.1828,1.9332,.3921;-2.7874,-1.2594,3.5743;-1.098,-1.5107,3.1194;-2.0446,-.2185,2.359;-1.7017,-3.9775,2.6551;-3.3535,-3.5869,3.1639;-3.0734,-4.3717,1.6067;-4.3575,-2.4735,.4178;-4.6547,-1.7315,1.9972;-3.8956,-.7865,.7034;-.2978,-.686,1.0877;-2.6708,-3.8949,-.5257;-1.1895,-3.9891,-2.4796;.755,-2.4218,-2.6666;4.5777,.9686,.6149;3.4525,1.3466,1.9382;3.7918,2.5632,.6896;3.3176,2.7708,-1.807;1.8174,4.484,-2.8677;-.6023,4.5435,-2.2144;-2.011,.9405,-.0252;-3.2503,2.1301,.4706;-1.7149,2.0082,1.3748; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization pyributicarb CONF60 water EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9088,-1.4818,.9853;1.3248,-.5497,-.9603;-1.6763,2.9514,-.4979;2.5396,1.0173,.0624;.4315,2.0283,-.229;-2.5623,-2.2327,1.6576;-1.6048,-2.2939,.4577;-2.0867,-1.2437,2.7352;-2.678,-3.63,2.3042;-3.9526,-1.7798,1.159;-.5169,-1.4277,.3343;-1.8294,-3.215,-.5811;.3075,-1.4952,-.7853;-.9945,-3.2688,-1.6931;.0942,-2.4019,-1.809;2.2232,-.2902,.0338;1.7153,1.9921,-.6038;3.6632,1.5003,.8781;2.2716,2.8451,-1.5414;1.427,3.7947,-2.1286;-.3584,2.9119,-.8212;.0903,3.8367,-1.7769;-2.1828,1.9332,.3921;-2.7874,-1.2594,3.5743;-1.098,-1.5107,3.1194;-2.0446,-.2185,2.359;-1.7017,-3.9775,2.6551;-3.3535,-3.5869,3.1639;-3.0734,-4.3717,1.6067;-4.3575,-2.4735,.4178;-4.6547,-1.7315,1.9972;-3.8956,-.7865,.7034;-.2978,-.686,1.0877;-2.6708,-3.8949,-.5257;-1.1895,-3.9891,-2.4796;.755,-2.4218,-2.6666;4.5777,.9686,.6149;3.4525,1.3466,1.9382;3.7918,2.5632,.6896;3.3176,2.7708,-1.807;1.8174,4.484,-2.8677;-.6023,4.5435,-2.2144;-2.011,.9405,-.0252;-3.2503,2.1301,.4706;-1.7149,2.0082,1.3748; Optimization pyributicarb CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 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 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 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 0 0 0 2 2 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 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 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/unknown_herbicides/pyributicarb/gaussian/water/CONF60/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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6719 1.3998 1.3648 1.3575 1.4441 1.3455 1.44 1.4702 1.3379 1.3249 1.5363 1.538 1.544 1.5449 1.3961 1.4065 1.0933 1.0938 1.0928 1.0941 1.0942 1.0923 1.093 1.0945 1.0943 1.392 1.0797 1.3916 1.0832 1.384 1.3966 1.0841 1.0829 1.3842 1.09 1.0917 1.0872 1.3999 1.0817 1.3828 1.0835 1.4036 1.082 1.0904 1.0884 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.042 117.8209 120.8938 120.7136 118.1498 117.706 112.3421 109.7378 108.6941 108.1574 108.4169 109.4517 122.0034 120.2295 117.7416 109.2929 111.6357 111.9604 107.8277 107.5932 108.3656 110.788 109.8587 111.9715 108.1473 108.189 107.7576 111.483 110.0611 110.7029 108.0461 108.2446 108.1967 120.1676 121.51 118.3182 121.3148 119.8262 118.8575 119.8827 117.5171 122.3693 120.6657 119.835 119.4992 117.7403 120.2531 122.0057 123.2989 125.7355 110.7907 115.9737 120.0321 123.9683 110.3018 110.1842 108.3845 109.1306 109.6212 109.2 117.3616 120.8382 121.7996 119.8127 120.0197 120.1607 119.4578 116.9577 123.5833 117.5254 122.3994 120.0741 110.5299 105.1218 110.8734 110.2891 109.8669 110.0745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 51.5305 -133.8583 41.3417 -143.2188 -5.8033 174.5826 -58.3857 -177.3817 63.6991 -167.7318 16.9644 6.502 -168.8017 57.1688 -124.6072 -117.2094 61.0146 55.2977 -65.2524 175.3144 -130.3136 109.1363 -10.2969 -179.9335 1.9205 177.9723 -2.4405 -6.4213 175.4564 -126.78 55.0976 113.5562 -64.5662 -178.5023 -59.3058 62.3905 -57.2338 61.9627 -176.341 61.3594 -179.4441 -57.7478 60.1345 179.5622 -60.7425 -62.7331 56.6946 176.3899 179.334 -61.2383 58.457 59.9441 179.8209 -60.6141 -177.6684 -57.7917 61.7733 -59.8978 59.9789 179.5439 -178.4305 0.8154 -0.2635 178.9824 178.4929 -1.0692 0.2919 -179.2702 174.4189 0.0783 -4.8508 -179.1914 -0.1312 179.9474 179.435 -0.4863 -174.3792 5.2764 0.0884 179.7439 -0.0616 -179.7107 179.86 0.2109 -178.3311 1.935 -0.2563 -179.9902 -0.9562 179.9962 178.7749 -0.2727 0.4886 -179.1247 179.5348 -0.0785 -179.1281 0.4946 1.2752 -179.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00262 0.00293 0.00393 0.00452 0.00496 0.00638 0.00665 0.00818 0.01355 0.01629 0.01670 0.01739 0.01751 0.01817 0.02157 0.02193 0.02282 0.02351 0.02463 0.02569 0.02596 0.02665 0.02953 0.02989 0.03060 0.03605 0.04484 0.04502 0.04538 0.04561 0.04579 0.04623 0.04692 0.04862 0.05332 0.05924 0.06009 0.06070 0.08128 0.08236 0.08398 0.10319 0.10521 0.10687 0.11398 0.11705 0.11793 0.11832 0.11917 0.11965 0.12312 0.12493 0.12554 0.12736 0.13164 0.13736 0.14551 0.14580 0.14806 0.15613 0.16531 0.17654 0.17745 0.17978 0.18109 0.18244 0.18349 0.18560 0.18671 0.19123 0.19219 0.19693 0.20426 0.20815 0.22322 0.23020 0.23342 0.24550 0.25449 0.26420 0.26937 0.26999 0.27647 0.28648 0.31534 0.32367 0.32733 0.32813 0.32945 0.33063 0.33136 0.33252 0.33394 0.33449 0.33489 0.33758 0.33830 0.34001 0.34028 0.34185 0.34400 0.34460 0.34999 0.35506 0.35604 0.35648 0.35820 0.35992 0.36308 0.36382 0.36445 0.36509 0.37013 0.37637 0.40051 0.42192 0.43224 0.43477 0.46223 0.46830 0.47265 0.47585 0.47965 0.51307 0.52163 0.54646 0.57542 1.00650 Angle between quadratic step and forces= 69.89 degrees. 1 2 0.00065109 0.00000019 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.15945 2.64526 2.57914 2.56536 2.72902 2.54269 2.72118 2.77818 2.52822 2.50373 2.90312 2.90636 2.91780 2.91948 2.63829 2.65781 2.06612 2.06707 2.06517 2.06752 2.06773 2.06408 2.06542 2.06824 2.06795 2.63050 2.04032 2.62966 2.04691 2.61544 2.63911 2.04871 2.04631 2.61581 2.05988 2.06298 2.05445 2.64546 2.04415 2.61319 2.04750 2.65243 2.04461 2.06064 2.05678 2.06151 2.11258 2.05636 2.11000 2.10685 2.06210 2.05436 1.96074 1.91529 1.89707 1.88770 1.89223 1.91029 2.12936 2.09840 2.05498 1.90752 1.94841 1.95408 1.88195 1.87786 1.89134 1.93361 1.91740 1.95427 1.88753 1.88825 1.88073 1.94575 1.92093 1.93213 1.88576 1.88923 1.88839 2.09732 2.12075 2.06504 2.11734 2.09136 2.07445 2.09235 2.05106 2.13575 2.10601 2.09152 2.08566 2.05496 2.09881 2.12940 2.15197 2.19450 1.93366 2.02412 2.09496 2.16366 1.92513 1.92308 1.89167 1.90469 1.91325 1.90590 2.04835 2.10902 2.12580 2.09113 2.09474 2.09720 2.08493 2.04130 2.15694 2.05121 2.13627 2.09569 1.92911 1.83472 1.93511 1.92491 1.91754 1.92116 0.89938 -2.33627 0.72155 -2.49964 -0.10129 3.04704 -1.01902 -3.09590 1.11176 -2.92747 0.29608 0.11348 -2.94615 0.99778 -2.17481 -2.04569 1.06491 0.96513 -1.13887 3.05981 -2.27440 1.90479 -0.17971 -3.14043 0.03352 3.10620 -0.04260 -0.11207 3.06229 -2.21273 0.96163 1.98193 -1.12689 -3.11545 -1.03508 1.08892 -0.99892 1.08145 -3.07773 1.07092 -3.13189 -1.00789 1.04954 3.13395 -1.06016 -1.09490 0.98951 3.07858 3.12997 -1.06881 1.02027 1.04622 3.13847 -1.05792 -3.10090 -1.00865 1.07815 -1.04541 1.04683 3.13363 -3.11420 0.01423 -0.00460 3.12383 3.11529 -0.01866 0.00509 -3.12885 3.04418 0.00137 -0.08466 -3.12748 -0.00229 3.14068 3.13173 -0.00849 -3.04349 0.09209 0.00154 3.13712 -0.00108 -3.13654 3.13915 0.00368 -3.11247 0.03377 -0.00447 -3.14142 -0.01669 3.14153 3.12021 -0.00476 0.00853 -3.12632 3.13347 -0.00137 -3.12638 0.00863 0.02226 -3.12592 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00004 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 -0.00033 0.00040 0.00037 0.00000 -0.00002 0.00009 0.00009 0.00009 -0.00010 -0.00006 -0.00021 -0.00017 0.00025 0.00018 0.00036 0.00029 0.00013 0.00013 0.00011 0.00002 0.00002 -0.00000 -0.00007 0.00001 -0.00001 0.00002 -0.00058 -0.00047 -0.00059 -0.00048 -0.00060 -0.00049 0.00000 0.00001 -0.00001 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 -0.00010 -0.00011 -0.00012 -0.00009 -0.00010 -0.00012 -0.00012 -0.00012 -0.00014 -0.00004 -0.00005 -0.00003 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 0.00009 0.00003 -0.00002 -0.00007 -0.00008 -0.00008 0.00003 0.00003 0.00000 -0.00000 0.00006 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00007 0.00002 0.00001 0.00006 0.00005 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 -0.00033 0.00040 0.00037 0.00000 -0.00002 0.00009 0.00009 0.00009 -0.00010 -0.00006 -0.00021 -0.00017 0.00025 0.00018 0.00036 0.00029 0.00013 0.00013 0.00011 0.00002 0.00002 -0.00000 -0.00007 0.00001 -0.00001 0.00002 -0.00058 -0.00047 -0.00059 -0.00048 -0.00060 -0.00049 0.00000 0.00001 -0.00001 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 -0.00010 -0.00011 -0.00012 -0.00009 -0.00010 -0.00012 -0.00012 -0.00012 -0.00014 -0.00004 -0.00005 -0.00003 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 0.00009 0.00003 -0.00002 -0.00007 -0.00008 -0.00008 0.00003 0.00003 0.00000 -0.00000 0.00006 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00007 0.00002 0.00001 0.00006 0.00005 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00003 3.15945 2.64524 2.57918 2.56534 2.72901 2.54268 2.72120 2.77817 2.52822 2.50374 2.90312 2.90637 2.91779 2.91948 2.63829 2.65781 2.06612 2.06708 2.06517 2.06753 2.06773 2.06408 2.06542 2.06824 2.06795 2.63050 2.04032 2.62966 2.04691 2.61545 2.63910 2.04871 2.04631 2.61580 2.05988 2.06298 2.05445 2.64546 2.04415 2.61319 2.04750 2.65244 2.04461 2.06063 2.05678 2.06152 2.11257 2.05637 2.10998 2.10687 2.06208 2.05434 1.96072 1.91534 1.89703 1.88769 1.89225 1.91029 2.12932 2.09844 2.05498 1.90753 1.94839 1.95410 1.88196 1.87785 1.89132 1.93362 1.91739 1.95431 1.88752 1.88825 1.88070 1.94572 1.92093 1.93213 1.88577 1.88923 1.88840 2.09734 2.12073 2.06505 2.11734 2.09138 2.07444 2.09237 2.05106 2.13573 2.10602 2.09151 2.08566 2.05496 2.09882 2.12939 2.15197 2.19451 1.93365 2.02412 2.09494 2.16367 1.92514 1.92308 1.89166 1.90468 1.91323 1.90592 2.04835 2.10901 2.12582 2.09111 2.09475 2.09720 2.08492 2.04130 2.15694 2.05122 2.13627 2.09568 1.92912 1.83472 1.93511 1.92490 1.91754 1.92116 0.89904 -2.33660 0.72195 -2.49927 -0.10128 3.04702 -1.01893 -3.09581 1.11185 -2.92757 0.29602 0.11327 -2.94632 0.99804 -2.17463 -2.04533 1.06519 0.96525 -1.13874 3.05992 -2.27438 1.90481 -0.17972 -3.14050 0.03353 3.10619 -0.04258 -0.11265 3.06182 -2.21332 0.96116 1.98133 -1.12738 -3.11545 -1.03507 1.08891 -0.99887 1.08151 -3.07770 1.07098 -3.13183 -1.00785 1.04945 3.13385 -1.06028 -1.09499 0.98940 3.07847 3.12985 -1.06893 1.02013 1.04618 3.13842 -1.05795 -3.10098 -1.00874 1.07807 -1.04550 1.04674 3.13355 -3.11412 0.01426 -0.00462 3.12376 3.11521 -0.01874 0.00512 -3.12883 3.04419 0.00137 -0.08461 -3.12743 -0.00231 3.14066 3.13171 -0.00850 -3.04348 0.09209 0.00156 3.13712 -0.00108 -3.13654 3.13914 0.00368 -3.11241 0.03378 -0.00450 -3.14149 -0.01667 3.14154 3.12027 -0.00471 0.00853 -3.12630 3.13349 -0.00135 -3.12637 0.00863 0.02223 -3.12595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003063 0.000651 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.342787e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2125.7560845836 45 45 45 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 -0.0522398863 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.676481 0.000000 6.548047 4.634442 0.000000 2.689515 2.230895 4.672083 0.000000 4.464595 2.824685 2.316752 2.356047 0.000000 5.563166 4.979477 5.683818 6.255825 5.538767 0.000000 4.616376 3.692677 5.332150 5.319398 4.826999 1.536267 0.000000 5.298486 5.077073 5.312309 5.801554 5.082718 1.537982 2.553789 0.000000 6.129160 6.013962 7.222891 7.337935 6.935596 1.544034 2.519190 2.495891 0.000000 6.870136 5.818587 5.505574 7.153643 5.970679 1.544923 2.503665 2.500701 2.521819 0.000000 3.487441 2.416353 4.605814 3.923464 3.627786 2.565670 1.396126 2.874424 3.660732 3.550845 0.000000 5.282888 4.146921 6.168895 6.116726 5.720878 2.552231 1.406452 3.866524 3.036040 3.097722 2.399023 0.000000 3.146732 1.399811 4.877552 3.465963 3.569307 3.840205 2.416625 4.264865 4.797455 4.691500 1.392001 2.750648 0.000000 5.060004 3.648287 6.370601 5.825982 5.677754 3.841675 2.439048 4.990331 4.352366 4.370578 2.779976 1.391554 2.380186 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4.608212 2.097201 4.561265 2.679529 4.333928 4.400159 3.544564 5.794860 4.404863 3.784635 5.578610 4.585866 6.146387 5.732234 4.752888 3.960027 5.424845 5.009712 5.033592 2.734795 4.066432 1.090905 4.082308 3.975822 2.456775 6.121122 6.098470 6.526995 5.290078 4.797390 3.607803 3.057676 6.274769 7.148414 6.485267 6.422997 5.239974 5.576853 6.002649 6.050316 4.533046 1.785401 1.785997 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4057,-3.2078,-.865;-.7115,-1.2422,.9257;-1.4752,3.2087,-.1154;-2.3391,-1.3576,-.5956;-1.9436,.9526,-.3563;3.5757,.6754,-.729;2.7295,-.0392,.3356;2.8383,.8038,-2.0726;4.8824,-.1108,-.9705;3.9154,2.0944,-.2212;1.3959,-.3856,.1108;3.2779,-.3309,1.5975;.6548,-1.0033,1.1143;2.5224,-.9494,2.589;1.1898,-1.2967,2.3566;-1.1668,-1.8801,-.1917;-2.7758,-.0689,-.1243;-3.1459,-2.0297,-1.6246;-4.0083,.0622,.4919;-4.3922,1.3463,.8962;-2.3109,2.1541,.0642;-3.5396,2.4154,.6906;-.1595,2.9429,-.6481;3.4928,1.2936,-2.7986;2.563,-.1747,-2.4767;1.9317,1.4076,-1.9851;4.6666,-1.1248,-1.3201;5.4832,.3923,-1.7343;5.4885,-.1842,-.0648;4.4787,2.0603,.7148;4.5219,2.6234,-.9629;3.0024,2.6731,-.0507;.909,-.1752,-.8297;4.306,-.066,1.8124;2.9697,-1.164,3.5529;.5807,-1.7743,3.1139;-3.3532,-3.0586,-1.3304;-2.615,-2.0304,-2.5785;-4.0809,-1.4864,-1.7362;-4.6414,-.7997,.6545;-5.3483,1.4982,1.3827;-3.7877,3.4224,.9988;.3794,2.2456,-.0059;.342,3.9088,-.6611;-.2238,2.5408,-1.6602; 0.3304136 0.1791384 0.1450025 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= 646 RedAO= T EigKep= 1.00D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 3.71D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.64626574053 -1357.64626574050 0.000000000033 -1357.64626574 2 1.352853033436e+03 -7.431889222095e+03 2.595674059958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13915 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= 800000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.89D-14 1.00D-09 XBig12= 3.06D+02 7.41D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.89D-14 1.00D-09 XBig12= 5.07D+01 1.06D+00. 135 vectors produced by pass 2 Test12= 4.89D-14 1.00D-09 XBig12= 4.28D-01 5.59D-02. 135 vectors produced by pass 3 Test12= 4.89D-14 1.00D-09 XBig12= 1.83D-03 3.49D-03. 135 vectors produced by pass 4 Test12= 4.89D-14 1.00D-09 XBig12= 3.94D-06 1.33D-04. 117 vectors produced by pass 5 Test12= 4.89D-14 1.00D-09 XBig12= 6.38D-09 4.62D-06. 44 vectors produced by pass 6 Test12= 4.89D-14 1.00D-09 XBig12= 1.17D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 4.89D-14 1.00D-09 XBig12= 2.07D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 839 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.511 5.298 385.613 -12.618 6.312 336.625 428.993 2.255 401.368 -20.108 8.781 351.095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT46772.300S Thu Jun 1 21:27:25 2023 -88.80854 -19.18467 -19.16545 -14.37774 -14.32231 -10.32099 -10.27693 -10.26220 -10.24244 -10.21319 -10.20295 -10.19717 -10.18604 -10.18560 -10.18477 -10.18423 -10.17816 -10.17608 -10.17446 -10.17060 -10.15062 -10.15012 -10.14865 -7.89648 -5.86048 -5.85523 -5.85139 -1.11281 -1.08381 -0.99658 -0.94235 -0.86865 -0.81843 -0.81693 -0.79112 -0.76665 -0.74861 -0.73796 -0.71871 -0.70491 -0.68087 -0.67981 -0.65542 -0.63228 -0.62498 -0.62341 -0.58116 -0.57005 -0.53800 -0.53110 -0.50819 -0.50577 -0.49517 -0.48749 -0.48441 -0.47489 -0.46360 -0.45562 -0.44925 -0.43643 -0.43452 -0.43406 -0.42374 -0.41676 -0.40758 -0.40528 -0.40071 -0.39951 -0.39236 -0.38373 -0.37996 -0.37164 -0.36786 -0.36044 -0.35738 -0.35242 -0.34197 -0.32864 -0.32649 -0.31852 -0.31109 -0.29920 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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 S O O N N 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 -0.570145 0.180660 -0.238505 0.366345 -0.188438 0.737815 0.214978 -0.676732 -0.672302 -0.664980 -0.304506 -0.114617 -0.394563 -0.294802 0.015941 0.069206 -0.811128 -0.277863 0.433159 -0.264021 -0.069143 0.027787 -0.266574 0.164414 0.155535 0.146679 0.151913 0.153901 0.154698 0.156234 0.153677 0.143912 0.189553 0.161452 0.167193 0.167086 0.200051 0.209362 0.191632 0.179863 0.183255 0.174946 0.191617 0.181529 0.183927 -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 S O O N N C C C C C C C C C C C C C C C C C C -0.570145 0.180660 -0.238505 0.366345 -0.188438 0.737815 0.214978 -0.210104 -0.211791 -0.211156 -0.114953 0.046834 -0.394563 -0.127609 0.183026 0.069206 -0.811128 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9088,-1.4818,.9853;1.3248,-.5497,-.9603;-1.6763,2.9514,-.4979;2.5395,1.0173,.0624;.4315,2.0283,-.229;-2.5623,-2.2327,1.6576;-1.6048,-2.2939,.4577;-2.0867,-1.2437,2.7352;-2.678,-3.63,2.3042;-3.9526,-1.7798,1.159;-.5169,-1.4277,.3343;-1.8294,-3.215,-.5811;.3075,-1.4952,-.7853;-.9945,-3.2688,-1.6931;.0942,-2.4019,-1.809;2.2232,-.2902,.0338;1.7153,1.9921,-.6038;3.6632,1.5003,.8781;2.2716,2.8451,-1.5414;1.427,3.7947,-2.1286;-.3584,2.9119,-.8212;.0903,3.8367,-1.7769;-2.1828,1.9332,.3921;-2.7874,-1.2594,3.5743;-1.098,-1.5107,3.1194;-2.0446,-.2185,2.359;-1.7017,-3.9775,2.6551;-3.3535,-3.5869,3.1639;-3.0734,-4.3717,1.6067;-4.3575,-2.4735,.4178;-4.6547,-1.7315,1.9972;-3.8956,-.7865,.7034;-.2978,-.686,1.0877;-2.6708,-3.8949,-.5257;-1.1895,-3.9891,-2.4796;.755,-2.4218,-2.6666;4.5777,.9686,.6149;3.4525,1.3466,1.9382;3.7918,2.5632,.6896;3.3176,2.7708,-1.807;1.8174,4.484,-2.8677;-.6023,4.5435,-2.2144;-2.011,.9405,-.0252;-3.2503,2.1301,.4706;-1.7149,2.0082,1.3748; Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9088,-1.4818,.9853;1.3248,-.5497,-.9603;-1.6763,2.9514,-.4979;2.5396,1.0173,.0624;.4315,2.0283,-.229;-2.5623,-2.2327,1.6576;-1.6048,-2.2939,.4577;-2.0867,-1.2437,2.7352;-2.678,-3.63,2.3042;-3.9526,-1.7798,1.159;-.5169,-1.4277,.3343;-1.8294,-3.215,-.5811;.3075,-1.4952,-.7853;-.9945,-3.2688,-1.6931;.0942,-2.4019,-1.809;2.2232,-.2902,.0338;1.7153,1.9921,-.6038;3.6632,1.5003,.8781;2.2716,2.8451,-1.5414;1.427,3.7947,-2.1286;-.3584,2.9119,-.8212;.0903,3.8367,-1.7769;-2.1828,1.9332,.3921;-2.7874,-1.2594,3.5743;-1.098,-1.5107,3.1194;-2.0446,-.2185,2.359;-1.7017,-3.9775,2.6551;-3.3535,-3.5869,3.1639;-3.0734,-4.3717,1.6067;-4.3575,-2.4735,.4178;-4.6547,-1.7315,1.9972;-3.8956,-.7865,.7034;-.2978,-.686,1.0877;-2.6708,-3.8949,-.5257;-1.1895,-3.9891,-2.4796;.755,-2.4218,-2.6666;4.5777,.9686,.6149;3.4525,1.3466,1.9382;3.7918,2.5632,.6896;3.3176,2.7708,-1.807;1.8174,4.484,-2.8677;-.6023,4.5435,-2.2144;-2.011,.9405,-.0252;-3.2503,2.1301,.4706;-1.7149,2.0082,1.3748; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussia #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyributicarb CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 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 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 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 0 0 0 2 2 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 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 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 669 A 646 A 646 1018 669 88 88 2125.7560845836 45 45 45 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 -0.0522398863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.676481 0.000000 6.548047 4.634442 0.000000 2.689515 2.230895 4.672083 0.000000 4.464595 2.824685 2.316752 2.356047 0.000000 5.563166 4.979477 5.683818 6.255825 5.538767 0.000000 4.616376 3.692677 5.332150 5.319398 4.826999 1.536267 0.000000 5.298486 5.077073 5.312309 5.801554 5.082718 1.537982 2.553789 0.000000 6.129160 6.013962 7.222891 7.337935 6.935596 1.544034 2.519190 2.495891 0.000000 6.870136 5.818587 5.505574 7.153643 5.970679 1.544923 2.503665 2.500701 2.521819 0.000000 3.487441 2.416353 4.605814 3.923464 3.627786 2.565670 1.396126 2.874424 3.660732 3.550845 0.000000 5.282888 4.146921 6.168895 6.116726 5.720878 2.552231 1.406452 3.866524 3.036040 3.097722 2.399023 0.000000 3.146732 1.399811 4.877552 3.465963 3.569307 3.840205 2.416625 4.264865 4.797455 4.691500 1.392001 2.750648 0.000000 5.060004 3.648287 6.370601 5.825982 5.677754 3.841675 2.439048 4.990331 4.352366 4.370578 2.779976 1.391554 2.380186 0.000000 4.071427 2.380170 5.788921 4.601332 4.715601 4.370637 2.834828 5.171735 5.109946 5.056953 2.432300 2.422633 1.384032 1.396556 0.000000 1.671911 1.364823 5.098733 1.345533 2.941911 5.413899 4.341434 5.175087 6.350592 6.451790 2.981959 5.035495 2.406776 4.712534 3.519577 0.000000 4.002251 2.596221 3.526257 1.439987 1.337878 6.423432 5.524511 6.006233 7.704914 7.032811 4.190220 6.299208 3.765125 6.017255 4.836090 2.423569 0.000000 3.077877 3.612539 5.701721 1.470150 3.456638 7.300602 6.505731 6.636204 8.280307 8.296900 5.132426 7.384604 4.795862 7.144934 5.931702 2.447948 2.496480 0.000000 5.050973 3.571926 4.084879 2.446395 2.403221 7.706078 6.740380 7.348632 9.011876 8.211154 5.436066 7.380095 4.823646 6.933319 5.687159 3.509123 1.384226 3.098254 0.000000 6.303416 4.499846 3.605666 3.708354 2.778379 8.159552 7.276809 7.835033 9.572160 8.415676 6.092433 7.882575 5.571397 7.479752 6.346354 4.690007 2.378464 4.393733 1.399916 0.000000 5.765688 3.851673 1.357529 3.573319 1.324917 6.121119 5.503637 5.736203 7.612170 6.233122 4.493631 6.305651 4.457317 6.274303 5.423808 4.201136 2.278945 4.588426 2.727685 2.382515 0.000000 6.622752 4.629408 2.353847 4.163081 2.404758 7.461213 6.741813 7.135096 8.948248 7.517345 5.704412 7.405584 5.427715 7.188389 6.238730 4.985962 2.723851 5.027316 2.407677 1.382842 1.403608 0.000000 6.159416 4.505201 1.444135 4.821613 2.688745 4.370317 4.266936 3.948648 5.903401 4.184106 3.751551 5.251308 4.397929 5.728975 5.368676 4.948176 4.023730 5.882072 4.940821 4.780150 2.399653 3.673597 0.000000 6.260934 6.162534 5.962271 6.774443 5.969560 2.161469 3.490270 1.093345 2.691627 2.731787 3.959963 4.691494 5.351661 5.915917 6.211991 6.211301 6.950068 7.516305 8.283167 8.707918 6.528411 7.930172 4.548011 0.000000 4.539792 4.841253 5.773238 5.382163 5.106466 2.191448 2.820451 1.093849 2.766268 3.473459 2.846303 4.139300 4.149979 5.124653 5.148248 4.694740 5.834972 6.062829 7.214593 7.878075 5.969498 7.347208 4.524959 1.767543 0.000000 5.293373 4.741402 4.283273 5.274135 4.228184 2.194721 2.848805 1.092843 3.470182 2.741940 2.809928 4.203562 4.129077 5.179471 5.168565 4.860664 5.272818 6.142185 6.574885 6.949588 4.770403 6.173277 2.918491 1.764091 1.773163 0.000000 5.502143 5.829312 7.612633 7.046841 6.995606 2.186361 2.769896 2.761914 1.094087 3.483553 3.645730 3.327292 4.694141 4.461966 5.063156 5.989297 7.611364 7.870544 8.941231 9.647751 7.832830 9.160598 6.347341 3.067888 2.581697 3.786193 0.000000 6.956643 6.936916 7.679320 8.096066 7.574251 2.174657 3.471781 2.698000 1.094194 2.764855 4.551420 4.060355 5.777080 5.408933 6.166083 7.194809 8.427013 8.963171 9.754638 10.264111 8.190645 9.559427 6.286889 2.430313 3.065968 3.702317 1.772008 0.000000 6.672638 6.367162 7.746502 7.932850 7.524191 2.199787 2.791717 3.468565 1.092263 2.773307 4.101386 2.769764 5.042403 4.052925 5.057664 6.869157 8.265306 8.966130 9.516336 10.044622 8.143464 9.425243 6.482223 3.693208 3.791527 4.344293 1.770911 1.766158 0.000000 7.355673 6.155420 6.120219 7.738325 6.604521 2.195030 2.758874 3.469805 2.778001 1.092972 3.981381 2.817630 4.916027 4.049459 4.978118 6.944070 7.606899 8.962982 8.721901 8.901411 6.821357 8.026152 4.914183 3.728753 4.341761 3.768702 3.784371 3.128774 2.581786 0.000000 7.634988 6.774804 6.084923 7.940802 6.705355 2.178222 3.462371 2.716070 2.757862 1.094466 4.469788 4.102534 5.694006 5.420196 6.122791 7.296389 7.823530 8.993535 9.024456 9.195010 6.925523 8.231929 4.702836 2.489382 3.736077 3.038488 3.767956 2.548866 3.102160 1.770192 0.000000 6.845656 5.484183 4.509999 6.713811 5.245581 2.186241 2.753233 2.758511 3.482936 1.094311 3.458756 3.437551 4.514918 4.507902 4.983969 6.175261 6.396202 7.899034 7.500777 7.572125 5.339855 6.588881 3.229115 3.113559 3.766760 2.547518 4.336488 3.767042 3.787534 1.772290 1.772964 0.000000 3.305505 2.616457 4.200614 3.464529 3.103719 2.800855 2.165772 2.495063 3.976456 3.815662 1.079693 3.395123 2.128213 3.858670 3.389495 2.760926 3.753153 4.529145 5.097318 5.778906 4.073387 5.367660 3.301052 3.565121 2.334163 2.210477 3.906623 4.697173 4.642971 4.486146 4.571944 3.619635 0.000000 6.264106 5.229193 6.918243 7.184948 6.693078 2.746230 2.160282 4.243066 2.842370 2.992511 3.386199 1.083180 3.833618 2.136504 3.394290 6.103950 7.341766 8.437939 8.419454 8.859537 7.194995 8.304691 5.920106 4.875490 4.630944 4.714877 3.326238 3.764908 2.221818 2.399106 3.870588 3.559942 4.304843 0.000000 5.923539 4.523188 7.234241 6.740241 6.625841 4.699544 3.416715 5.961182 5.022910 5.074952 3.864076 2.147758 3.366189 1.084133 2.148671 5.625391 6.908769 8.059528 7.717868 8.219256 7.145990 7.960835 6.656331 6.830420 6.123703 6.193607 5.160197 6.057555 4.515849 4.552824 6.094760 5.264105 4.942782 2.453720 0.000000 4.342729 2.596343 6.283782 4.739136 5.084314 5.453313 3.917466 6.216294 6.160698 6.099924 3.407555 3.414325 2.144362 2.173930 1.082859 3.740534 4.965905 6.033730 5.595246 6.275821 5.752774 6.356320 6.078860 7.269738 6.143436 6.160323 6.064325 7.227193 6.059624 5.971096 7.175822 5.971504 4.268064 4.299942 2.504445 0.000000 2.987746 3.920185 6.654478 2.112243 4.361850 7.893911 6.992263 7.335067 8.754696 8.978617 5.636962 7.744940 5.124935 7.371046 6.110392 2.732388 3.275066 1.090040 3.672717 5.043795 5.495786 5.838106 6.832519 8.244115 6.680717 6.950229 8.249621 9.494918 9.382965 9.577307 9.717882 8.653543 5.170232 8.803158 8.210659 6.072610 0.000000 3.033701 4.065023 5.900395 2.112021 3.779920 7.004782 6.404782 6.166616 7.904580 8.075708 5.101463 7.419824 5.038231 7.366434 6.274575 2.795903 3.145860 1.091680 3.968325 5.160828 4.958551 5.595288 5.872842 6.957264 5.501436 5.731029 7.444804 8.494895 8.683014 8.826165 8.672021 7.750393 4.349633 8.428477 8.338716 6.533132 1.777615 0.000000 4.150810 4.300983 5.608989 2.086014 3.524382 8.019432 7.264202 7.296120 9.100555 8.891447 5.883717 8.160925 5.548511 7.911942 6.675868 3.321558 2.512136 1.087166 2.714348 3.879496 4.430342 4.626706 6.015013 8.137497 6.812508 6.677459 8.764824 9.746865 9.801198 9.584032 9.565400 8.385455 5.238360 9.216820 8.819834 6.733278 1.779326 1.776040 0.000000 5.103811 3.964061 5.165776 2.678601 3.372060 8.462325 7.416910 8.121218 9.686029 9.075312 6.075845 7.989041 5.320079 7.421902 6.094845 3.735823 2.149724 2.990620 1.081716 2.173892 3.808511 3.398872 5.982622 9.081404 7.880245 7.419259 9.520677 10.470649 10.174098 9.558243 9.914643 8.425322 5.779264 9.051780 8.152436 5.853999 3.271342 4.009160 2.549730 0.000000 7.185246 5.405446 4.491224 4.596214 3.861867 9.207279 8.289195 8.913007 10.620484 9.420376 7.116907 8.820620 6.509021 8.330274 7.176795 5.601506 3.368251 5.132335 2.156715 1.083491 3.375530 2.142843 5.756315 9.782179 8.960028 8.021746 10.699674 11.325167 11.061776 9.865688 10.207296 8.553913 6.844595 9.789584 8.999193 6.989974 5.666192 5.967717 4.499102 2.512069 0.000000 7.672737 5.588137 2.575813 5.243041 3.367038 8.046807 7.409212 7.758521 9.567309 7.911358 6.493008 8.023034 6.271896 7.839573 6.992063 6.033504 3.804588 6.084367 3.405418 2.164776 2.159353 1.081962 4.013253 8.482836 8.083914 6.758275 9.875697 10.129190 10.009388 8.382686 8.575344 6.911488 6.192313 8.850899 8.556915 7.110762 6.900512 6.626143 5.626947 4.321309 2.507061 0.000000 5.576196 3.771323 2.092631 4.552071 2.681568 3.633854 3.295439 3.520875 5.173085 3.545757 2.823173 4.196508 3.447637 4.640451 4.334251 4.409860 3.914867 5.772880 4.926175 4.938669 2.692786 3.983980 1.090442 4.289434 4.090370 2.651278 5.609546 5.698314 5.657821 4.166290 4.268378 2.657998 2.611381 4.905865 5.567754 5.092463 6.619771 5.819776 6.067660 5.909212 5.940810 4.445100 0.000000 7.158628 5.491863 2.022430 5.909972 3.749109 4.573388 4.720136 4.226689 6.071910 4.031658 4.488677 5.629866 5.232436 6.238478 6.076313 6.000679 5.082422 6.954096 5.920421 5.603966 3.262390 4.373109 1.088402 4.619080 4.990412 3.245888 6.668807 6.320496 6.602612 4.735154 4.383455 2.996144 4.126554 6.134278 7.098944 6.826762 7.914997 6.906171 7.058795 6.981091 6.509063 4.477338 1.787953 0.000000 5.806134 4.608212 2.097201 4.561265 2.679529 4.333928 4.400159 3.544564 5.794860 4.404863 3.784635 5.578610 4.585866 6.146387 5.732234 4.752888 3.960027 5.424845 5.009712 5.033592 2.734795 4.066432 1.090905 4.082308 3.975822 2.456775 6.121122 6.098470 6.526995 5.290078 4.797390 3.607803 3.057676 6.274769 7.148414 6.485267 6.422997 5.239974 5.576853 6.002649 6.050316 4.533046 1.785401 1.785997 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4057,-3.2078,-.865;-.7115,-1.2422,.9257;-1.4752,3.2087,-.1154;-2.3391,-1.3576,-.5956;-1.9436,.9526,-.3563;3.5757,.6754,-.729;2.7295,-.0392,.3356;2.8383,.8038,-2.0726;4.8824,-.1108,-.9705;3.9154,2.0944,-.2212;1.3959,-.3856,.1108;3.2779,-.3309,1.5975;.6548,-1.0033,1.1143;2.5224,-.9494,2.589;1.1898,-1.2967,2.3566;-1.1668,-1.8801,-.1917;-2.7758,-.0689,-.1243;-3.1459,-2.0297,-1.6246;-4.0083,.0622,.4919;-4.3922,1.3463,.8962;-2.3109,2.1541,.0642;-3.5396,2.4154,.6906;-.1595,2.9429,-.6481;3.4928,1.2936,-2.7986;2.563,-.1747,-2.4767;1.9317,1.4076,-1.9851;4.6666,-1.1248,-1.3201;5.4832,.3923,-1.7343;5.4885,-.1842,-.0648;4.4787,2.0603,.7148;4.5219,2.6234,-.9629;3.0024,2.6731,-.0507;.909,-.1752,-.8297;4.306,-.066,1.8124;2.9697,-1.164,3.5529;.5807,-1.7743,3.1139;-3.3532,-3.0586,-1.3304;-2.615,-2.0304,-2.5785;-4.0809,-1.4864,-1.7362;-4.6414,-.7997,.6545;-5.3483,1.4982,1.3827;-3.7877,3.4224,.9988;.3794,2.2456,-.0059;.342,3.9088,-.6611;-.2238,2.5408,-1.6602; 0.3304136 0.1791384 0.1450025 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= 646 RedAO= T EigKep= 1.00D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 3.71D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.64626574036 -1357.64626574 1 1.352853033390e+03 -7.431889222555e+03 2.595674060464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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. PT388S Thu Jun 1 21:28:20 2023 -88.80854 -19.18467 -19.16545 -14.37774 -14.32231 -10.32099 -10.27693 -10.26220 -10.24244 -10.21319 -10.20295 -10.19717 -10.18604 -10.18560 -10.18477 -10.18423 -10.17816 -10.17608 -10.17446 -10.17060 -10.15062 -10.15012 -10.14865 -7.89648 -5.86048 -5.85523 -5.85139 -1.11281 -1.08381 -0.99658 -0.94235 -0.86865 -0.81843 -0.81693 -0.79112 -0.76665 -0.74861 -0.73796 -0.71871 -0.70491 -0.68087 -0.67981 -0.65542 -0.63228 -0.62498 -0.62341 -0.58116 -0.57005 -0.53800 -0.53110 -0.50819 -0.50577 -0.49517 -0.48749 -0.48441 -0.47489 -0.46360 -0.45562 -0.44925 -0.43643 -0.43452 -0.43406 -0.42374 -0.41676 -0.40758 -0.40528 -0.40071 -0.39951 -0.39236 -0.38373 -0.37996 -0.37164 -0.36786 -0.36044 -0.35738 -0.35242 -0.34197 -0.32864 -0.32649 -0.31852 -0.31109 -0.29920 -0.29128 -0.26559 -0.25152 -0.24169 -0.23547 -0.23132 -0.05321 -0.02957 -0.01629 -0.01423 -0.01254 0.00167 0.01210 0.01679 0.02047 0.02692 0.03172 0.03350 0.03524 0.04213 0.04602 0.04729 0.04788 0.05222 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0.48453 0.49154 0.49608 0.49852 0.50162 0.51025 0.51226 0.52149 0.53347 0.53809 0.54072 0.55078 0.56010 0.56295 0.56977 0.57733 0.58015 0.58564 0.58730 0.59059 0.59352 0.60013 0.60670 0.61276 0.61675 0.62562 0.63424 0.64041 0.64425 0.65142 0.65470 0.66104 0.66408 0.66646 0.67420 0.67567 0.67950 0.68352 0.68429 0.69366 0.69840 0.70146 0.70454 0.70835 0.71250 0.71455 0.71993 0.72610 0.72998 0.73125 0.73583 0.73735 0.74393 0.75285 0.75414 0.75763 0.76063 0.76480 0.77221 0.78389 0.78550 0.79458 0.79920 0.80151 0.80590 0.81247 0.81843 0.83093 0.83602 0.84160 0.84380 0.85176 0.85629 0.86190 0.86948 0.87574 0.88180 0.90036 0.90237 0.91443 0.91775 0.92263 0.93142 0.94742 0.95064 0.95241 0.96100 0.96523 0.97224 0.98113 0.98852 0.99936 1.00283 1.01758 1.02016 1.02358 1.04077 1.04433 1.04812 1.05202 1.06699 1.07420 1.07520 1.07965 1.08361 1.09839 1.10367 1.11077 1.11397 1.12029 1.12978 1.14684 1.15814 1.16266 1.17492 1.18510 1.19771 1.20500 1.21928 1.24152 1.25676 1.25842 1.26996 1.28695 1.30345 1.31008 1.31603 1.33214 1.35762 1.36709 1.38729 1.39474 1.41194 1.41986 1.42648 1.44758 1.46272 1.46435 1.47218 1.47382 1.47623 1.48445 1.49118 1.50408 1.51417 1.52059 1.52138 1.52349 1.53508 1.54014 1.54428 1.54996 1.55258 1.55622 1.56384 1.57468 1.57861 1.58538 1.59087 1.59692 1.59873 1.60350 1.61648 1.62143 1.63053 1.64276 1.64747 1.65491 1.66310 1.66661 1.67204 1.68491 1.68753 1.69226 1.69278 1.69844 1.70642 1.71729 1.72826 1.74198 1.74654 1.74749 1.75461 1.76026 1.77092 1.77853 1.78383 1.78603 1.78948 1.79909 1.80567 1.80964 1.82000 1.82609 1.83339 1.84260 1.85748 1.86635 1.87387 1.89748 1.90373 1.91056 1.92010 1.93218 1.93581 1.94359 1.94673 1.95414 1.96097 1.96159 1.97069 1.97787 1.99400 1.99814 2.00736 2.01933 2.02610 2.03059 2.04395 2.04804 2.06077 2.06642 2.07422 2.08356 2.09588 2.09995 2.10772 2.13391 2.13700 2.15396 2.15629 2.16733 2.17555 2.19675 2.20618 2.21153 2.22046 2.23213 2.24767 2.25460 2.27523 2.28586 2.31752 2.32978 2.34722 2.35868 2.38424 2.40190 2.42430 2.43251 2.44136 2.44738 2.46362 2.47144 2.48280 2.49662 2.50202 2.51724 2.52676 2.52834 2.53869 2.54258 2.54588 2.55463 2.56151 2.56591 2.57446 2.57726 2.58405 2.59934 2.60689 2.61800 2.62092 2.62530 2.63081 2.63939 2.66689 2.67555 2.67858 2.68883 2.69778 2.71753 2.72096 2.72891 2.73560 2.74319 2.74867 2.75332 2.76433 2.76713 2.77268 2.77795 2.78805 2.79273 2.79743 2.81165 2.81455 2.82074 2.82320 2.82818 2.85108 2.86627 2.87321 2.88525 2.89056 2.89787 2.92092 2.93340 2.94693 2.95043 2.96516 2.97237 2.99795 3.02575 3.03429 3.04015 3.05779 3.06445 3.06985 3.09223 3.09910 3.12145 3.13433 3.15314 3.19798 3.20341 3.21130 3.22801 3.23486 3.25761 3.26210 3.27567 3.28953 3.30881 3.35408 3.39797 3.42500 3.42823 3.45697 3.46952 3.51872 3.55415 3.56525 3.59853 3.64402 3.64960 3.69507 3.74551 3.78381 3.78558 3.79580 3.79720 3.80856 3.81754 3.82578 3.84295 3.85814 3.86086 3.87705 3.91784 3.97542 4.00955 4.01173 4.03132 4.03757 4.04698 4.08144 4.14052 4.17308 4.19031 4.20635 4.28026 4.29167 4.43296 4.44802 4.54685 4.83663 4.86547 4.93998 5.03530 5.20381 5.23270 5.38564 5.45393 5.78920 5.83076 8.03656 17.37779 17.43719 17.57409 23.63007 23.66656 23.72384 23.82520 23.90012 23.93714 23.94986 23.95848 23.97548 23.98361 23.98897 24.00202 24.00971 24.08075 24.09206 24.10826 24.15147 24.19611 35.56221 35.70668 49.94205 49.96593 189.21754 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 S O O N N 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 -0.570145 0.180660 -0.238505 0.366345 -0.188438 0.737815 0.214978 -0.676732 -0.672302 -0.664980 -0.304506 -0.114617 -0.394563 -0.294802 0.015941 0.069206 -0.811128 -0.277863 0.433159 -0.264021 -0.069143 0.027787 -0.266574 0.164414 0.155535 0.146679 0.151913 0.153901 0.154698 0.156234 0.153677 0.143912 0.189553 0.161452 0.167193 0.167086 0.200051 0.209362 0.191632 0.179863 0.183255 0.174946 0.191617 0.181529 0.183927 -0.00000 -3.1762 4.6105 0.2443 5.6040 -108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246 28.4554 -24.9662 -3.4892 8.1006 0.1820 -3.8246 -123.8258 73.5006 12.6828 -17.4349 9.4208 20.1363 0.7508 -1.7233 7.3998 -24.5498 -5982.7589 -3300.5780 -1334.7172 35.2745 -58.7269 23.8915 -33.2433 63.2706 -57.0427 -1568.4187 -1265.5970 -738.2499 64.4462 -39.5295 -4.9295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Wavefunction pyributicarb CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6462657 RMSD=1.150e-09 Dipole=-0.7251015,2.0033799,-0.5672044 Quadrupole=0.6562575,0.9639639,-1.6202214,19.4131829,-7.9586158,-1.2619477 PG=C01 [X(C18H22N2O2S1)] 0 2.9088416352 -1.4818012873 0.9852987542 0 1.3247947951 -0.549689453 -0.9603407299 0 -1.6763184659 2.9513916382 -0.4979481645 0 2.5395496399 1.0172608737 0.0623662844 0 0.4315076641 2.0283049831 -0.2290221082 0 -2.5622681062 -2.2326809163 1.6575730391 0 -1.6048088907 -2.2939298749 0.4577243 0 -2.0866805599 -1.2437463039 2.7351685269 0 -2.6779520249 -3.6299928846 2.3042399851 0 -3.9526301496 -1.7798170916 1.1589807169 0 -0.5168727683 -1.4277151407 0.3342995411 0 -1.8294162827 -3.2150418926 -0.5811269051 0 0.3075362931 -1.4952107393 -0.7852805255 0 -0.9945276782 -3.2688437015 -1.6931022821 0 0.0942329748 -2.4019256357 -1.8089568405 0 2.2231879149 -0.2902395708 0.0338013852 0 1.7152988019 1.9921165904 -0.6038395423 0 3.6631846475 1.5002800443 0.8781351708 0 2.2716100822 2.8450950062 -1.5414043937 0 1.4270302567 3.7946621321 -2.1285765631 0 -0.3584184354 2.9119300208 -0.8211618432 0 0.0903024369 3.8367212298 -1.7769474211 0 -2.1827703867 1.9331737753 0.3921441656 0 -2.7873585002 -1.2593954564 3.5743406634 0 -1.0979530876 -1.5107180431 3.1194197815 0 -2.0446215029 -0.2185333938 2.3590360262 0 -1.7016598132 -3.9775194144 2.6551022478 0 -3.3534976124 -3.5869395219 3.1639169211 0 -3.0733555995 -4.3716673217 1.606663617 0 -4.3575411778 -2.4735154185 0.4177540761 0 -4.6546671257 -1.7315339303 1.9972344294 0 -3.8955742626 -0.7864997234 0.7033688808 0 -0.2978038224 -0.6859977804 1.0876923497 0 -2.6708107296 -3.8949435053 -0.5257451532 0 -1.189485602 -3.9890898292 -2.4796012866 0 0.7549853673 -2.4218311218 -2.6666238967 0 4.5776517529 0.9686148594 0.6149449999 0 3.4524671657 1.346588836 1.9382018591 0 3.7917531554 2.5632273746 0.689604845 0 3.317571795 2.7708129715 -1.8070292039 0 1.8174390416 4.483998503 -2.8677308429 0 -0.60227402 4.543534135 -2.2144341011 0 -2.0110316149 0.9405180976 -0.0252349322 0 -3.2503347984 2.1300685904 0.4706198303 0 -1.7149473089 2.008193134 1.3747871262 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9088,-1.4818,.9853;1.3248,-.5497,-.9603;-1.6763,2.9514,-.4979;2.5396,1.0173,.0624;.4315,2.0283,-.229;-2.5623,-2.2327,1.6576;-1.6048,-2.2939,.4577;-2.0867,-1.2437,2.7352;-2.678,-3.63,2.3042;-3.9526,-1.7798,1.159;-.5169,-1.4277,.3343;-1.8294,-3.215,-.5811;.3075,-1.4952,-.7853;-.9945,-3.2688,-1.6931;.0942,-2.4019,-1.809;2.2232,-.2902,.0338;1.7153,1.9921,-.6038;3.6632,1.5003,.8781;2.2716,2.8451,-1.5414;1.427,3.7947,-2.1286;-.3584,2.9119,-.8212;.0903,3.8367,-1.7769;-2.1828,1.9332,.3921;-2.7874,-1.2594,3.5743;-1.098,-1.5107,3.1194;-2.0446,-.2185,2.359;-1.7017,-3.9775,2.6551;-3.3535,-3.5869,3.1639;-3.0734,-4.3717,1.6067;-4.3575,-2.4735,.4178;-4.6547,-1.7315,1.9972;-3.8956,-.7865,.7034;-.2978,-.686,1.0877;-2.6708,-3.8949,-.5257;-1.1895,-3.9891,-2.4796;.755,-2.4218,-2.6666;4.5777,.9686,.6149;3.4525,1.3466,1.9382;3.7918,2.5632,.6896;3.3176,2.7708,-1.807;1.8174,4.484,-2.8677;-.6023,4.5435,-2.2144;-2.011,.9405,-.0252;-3.2503,2.1301,.4706;-1.7149,2.0082,1.3748; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussia #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyributicarb CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 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 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 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 0 0 0 2 2 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 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 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 669 A 646 A 646 1018 669 88 88 2125.7560845836 45 45 45 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 -0.0522398863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.676481 0.000000 6.548047 4.634442 0.000000 2.689515 2.230895 4.672083 0.000000 4.464595 2.824685 2.316752 2.356047 0.000000 5.563166 4.979477 5.683818 6.255825 5.538767 0.000000 4.616376 3.692677 5.332150 5.319398 4.826999 1.536267 0.000000 5.298486 5.077073 5.312309 5.801554 5.082718 1.537982 2.553789 0.000000 6.129160 6.013962 7.222891 7.337935 6.935596 1.544034 2.519190 2.495891 0.000000 6.870136 5.818587 5.505574 7.153643 5.970679 1.544923 2.503665 2.500701 2.521819 0.000000 3.487441 2.416353 4.605814 3.923464 3.627786 2.565670 1.396126 2.874424 3.660732 3.550845 0.000000 5.282888 4.146921 6.168895 6.116726 5.720878 2.552231 1.406452 3.866524 3.036040 3.097722 2.399023 0.000000 3.146732 1.399811 4.877552 3.465963 3.569307 3.840205 2.416625 4.264865 4.797455 4.691500 1.392001 2.750648 0.000000 5.060004 3.648287 6.370601 5.825982 5.677754 3.841675 2.439048 4.990331 4.352366 4.370578 2.779976 1.391554 2.380186 0.000000 4.071427 2.380170 5.788921 4.601332 4.715601 4.370637 2.834828 5.171735 5.109946 5.056953 2.432300 2.422633 1.384032 1.396556 0.000000 1.671911 1.364823 5.098733 1.345533 2.941911 5.413899 4.341434 5.175087 6.350592 6.451790 2.981959 5.035495 2.406776 4.712534 3.519577 0.000000 4.002251 2.596221 3.526257 1.439987 1.337878 6.423432 5.524511 6.006233 7.704914 7.032811 4.190220 6.299208 3.765125 6.017255 4.836090 2.423569 0.000000 3.077877 3.612539 5.701721 1.470150 3.456638 7.300602 6.505731 6.636204 8.280307 8.296900 5.132426 7.384604 4.795862 7.144934 5.931702 2.447948 2.496480 0.000000 5.050973 3.571926 4.084879 2.446395 2.403221 7.706078 6.740380 7.348632 9.011876 8.211154 5.436066 7.380095 4.823646 6.933319 5.687159 3.509123 1.384226 3.098254 0.000000 6.303416 4.499846 3.605666 3.708354 2.778379 8.159552 7.276809 7.835033 9.572160 8.415676 6.092433 7.882575 5.571397 7.479752 6.346354 4.690007 2.378464 4.393733 1.399916 0.000000 5.765688 3.851673 1.357529 3.573319 1.324917 6.121119 5.503637 5.736203 7.612170 6.233122 4.493631 6.305651 4.457317 6.274303 5.423808 4.201136 2.278945 4.588426 2.727685 2.382515 0.000000 6.622752 4.629408 2.353847 4.163081 2.404758 7.461213 6.741813 7.135096 8.948248 7.517345 5.704412 7.405584 5.427715 7.188389 6.238730 4.985962 2.723851 5.027316 2.407677 1.382842 1.403608 0.000000 6.159416 4.505201 1.444135 4.821613 2.688745 4.370317 4.266936 3.948648 5.903401 4.184106 3.751551 5.251308 4.397929 5.728975 5.368676 4.948176 4.023730 5.882072 4.940821 4.780150 2.399653 3.673597 0.000000 6.260934 6.162534 5.962271 6.774443 5.969560 2.161469 3.490270 1.093345 2.691627 2.731787 3.959963 4.691494 5.351661 5.915917 6.211991 6.211301 6.950068 7.516305 8.283167 8.707918 6.528411 7.930172 4.548011 0.000000 4.539792 4.841253 5.773238 5.382163 5.106466 2.191448 2.820451 1.093849 2.766268 3.473459 2.846303 4.139300 4.149979 5.124653 5.148248 4.694740 5.834972 6.062829 7.214593 7.878075 5.969498 7.347208 4.524959 1.767543 0.000000 5.293373 4.741402 4.283273 5.274135 4.228184 2.194721 2.848805 1.092843 3.470182 2.741940 2.809928 4.203562 4.129077 5.179471 5.168565 4.860664 5.272818 6.142185 6.574885 6.949588 4.770403 6.173277 2.918491 1.764091 1.773163 0.000000 5.502143 5.829312 7.612633 7.046841 6.995606 2.186361 2.769896 2.761914 1.094087 3.483553 3.645730 3.327292 4.694141 4.461966 5.063156 5.989297 7.611364 7.870544 8.941231 9.647751 7.832830 9.160598 6.347341 3.067888 2.581697 3.786193 0.000000 6.956643 6.936916 7.679320 8.096066 7.574251 2.174657 3.471781 2.698000 1.094194 2.764855 4.551420 4.060355 5.777080 5.408933 6.166083 7.194809 8.427013 8.963171 9.754638 10.264111 8.190645 9.559427 6.286889 2.430313 3.065968 3.702317 1.772008 0.000000 6.672638 6.367162 7.746502 7.932850 7.524191 2.199787 2.791717 3.468565 1.092263 2.773307 4.101386 2.769764 5.042403 4.052925 5.057664 6.869157 8.265306 8.966130 9.516336 10.044622 8.143464 9.425243 6.482223 3.693208 3.791527 4.344293 1.770911 1.766158 0.000000 7.355673 6.155420 6.120219 7.738325 6.604521 2.195030 2.758874 3.469805 2.778001 1.092972 3.981381 2.817630 4.916027 4.049459 4.978118 6.944070 7.606899 8.962982 8.721901 8.901411 6.821357 8.026152 4.914183 3.728753 4.341761 3.768702 3.784371 3.128774 2.581786 0.000000 7.634988 6.774804 6.084923 7.940802 6.705355 2.178222 3.462371 2.716070 2.757862 1.094466 4.469788 4.102534 5.694006 5.420196 6.122791 7.296389 7.823530 8.993535 9.024456 9.195010 6.925523 8.231929 4.702836 2.489382 3.736077 3.038488 3.767956 2.548866 3.102160 1.770192 0.000000 6.845656 5.484183 4.509999 6.713811 5.245581 2.186241 2.753233 2.758511 3.482936 1.094311 3.458756 3.437551 4.514918 4.507902 4.983969 6.175261 6.396202 7.899034 7.500777 7.572125 5.339855 6.588881 3.229115 3.113559 3.766760 2.547518 4.336488 3.767042 3.787534 1.772290 1.772964 0.000000 3.305505 2.616457 4.200614 3.464529 3.103719 2.800855 2.165772 2.495063 3.976456 3.815662 1.079693 3.395123 2.128213 3.858670 3.389495 2.760926 3.753153 4.529145 5.097318 5.778906 4.073387 5.367660 3.301052 3.565121 2.334163 2.210477 3.906623 4.697173 4.642971 4.486146 4.571944 3.619635 0.000000 6.264106 5.229193 6.918243 7.184948 6.693078 2.746230 2.160282 4.243066 2.842370 2.992511 3.386199 1.083180 3.833618 2.136504 3.394290 6.103950 7.341766 8.437939 8.419454 8.859537 7.194995 8.304691 5.920106 4.875490 4.630944 4.714877 3.326238 3.764908 2.221818 2.399106 3.870588 3.559942 4.304843 0.000000 5.923539 4.523188 7.234241 6.740241 6.625841 4.699544 3.416715 5.961182 5.022910 5.074952 3.864076 2.147758 3.366189 1.084133 2.148671 5.625391 6.908769 8.059528 7.717868 8.219256 7.145990 7.960835 6.656331 6.830420 6.123703 6.193607 5.160197 6.057555 4.515849 4.552824 6.094760 5.264105 4.942782 2.453720 0.000000 4.342729 2.596343 6.283782 4.739136 5.084314 5.453313 3.917466 6.216294 6.160698 6.099924 3.407555 3.414325 2.144362 2.173930 1.082859 3.740534 4.965905 6.033730 5.595246 6.275821 5.752774 6.356320 6.078860 7.269738 6.143436 6.160323 6.064325 7.227193 6.059624 5.971096 7.175822 5.971504 4.268064 4.299942 2.504445 0.000000 2.987746 3.920185 6.654478 2.112243 4.361850 7.893911 6.992263 7.335067 8.754696 8.978617 5.636962 7.744940 5.124935 7.371046 6.110392 2.732388 3.275066 1.090040 3.672717 5.043795 5.495786 5.838106 6.832519 8.244115 6.680717 6.950229 8.249621 9.494918 9.382965 9.577307 9.717882 8.653543 5.170232 8.803158 8.210659 6.072610 0.000000 3.033701 4.065023 5.900395 2.112021 3.779920 7.004782 6.404782 6.166616 7.904580 8.075708 5.101463 7.419824 5.038231 7.366434 6.274575 2.795903 3.145860 1.091680 3.968325 5.160828 4.958551 5.595288 5.872842 6.957264 5.501436 5.731029 7.444804 8.494895 8.683014 8.826165 8.672021 7.750393 4.349633 8.428477 8.338716 6.533132 1.777615 0.000000 4.150810 4.300983 5.608989 2.086014 3.524382 8.019432 7.264202 7.296120 9.100555 8.891447 5.883717 8.160925 5.548511 7.911942 6.675868 3.321558 2.512136 1.087166 2.714348 3.879496 4.430342 4.626706 6.015013 8.137497 6.812508 6.677459 8.764824 9.746865 9.801198 9.584032 9.565400 8.385455 5.238360 9.216820 8.819834 6.733278 1.779326 1.776040 0.000000 5.103811 3.964061 5.165776 2.678601 3.372060 8.462325 7.416910 8.121218 9.686029 9.075312 6.075845 7.989041 5.320079 7.421902 6.094845 3.735823 2.149724 2.990620 1.081716 2.173892 3.808511 3.398872 5.982622 9.081404 7.880245 7.419259 9.520677 10.470649 10.174098 9.558243 9.914643 8.425322 5.779264 9.051780 8.152436 5.853999 3.271342 4.009160 2.549730 0.000000 7.185246 5.405446 4.491224 4.596214 3.861867 9.207279 8.289195 8.913007 10.620484 9.420376 7.116907 8.820620 6.509021 8.330274 7.176795 5.601506 3.368251 5.132335 2.156715 1.083491 3.375530 2.142843 5.756315 9.782179 8.960028 8.021746 10.699674 11.325167 11.061776 9.865688 10.207296 8.553913 6.844595 9.789584 8.999193 6.989974 5.666192 5.967717 4.499102 2.512069 0.000000 7.672737 5.588137 2.575813 5.243041 3.367038 8.046807 7.409212 7.758521 9.567309 7.911358 6.493008 8.023034 6.271896 7.839573 6.992063 6.033504 3.804588 6.084367 3.405418 2.164776 2.159353 1.081962 4.013253 8.482836 8.083914 6.758275 9.875697 10.129190 10.009388 8.382686 8.575344 6.911488 6.192313 8.850899 8.556915 7.110762 6.900512 6.626143 5.626947 4.321309 2.507061 0.000000 5.576196 3.771323 2.092631 4.552071 2.681568 3.633854 3.295439 3.520875 5.173085 3.545757 2.823173 4.196508 3.447637 4.640451 4.334251 4.409860 3.914867 5.772880 4.926175 4.938669 2.692786 3.983980 1.090442 4.289434 4.090370 2.651278 5.609546 5.698314 5.657821 4.166290 4.268378 2.657998 2.611381 4.905865 5.567754 5.092463 6.619771 5.819776 6.067660 5.909212 5.940810 4.445100 0.000000 7.158628 5.491863 2.022430 5.909972 3.749109 4.573388 4.720136 4.226689 6.071910 4.031658 4.488677 5.629866 5.232436 6.238478 6.076313 6.000679 5.082422 6.954096 5.920421 5.603966 3.262390 4.373109 1.088402 4.619080 4.990412 3.245888 6.668807 6.320496 6.602612 4.735154 4.383455 2.996144 4.126554 6.134278 7.098944 6.826762 7.914997 6.906171 7.058795 6.981091 6.509063 4.477338 1.787953 0.000000 5.806134 4.608212 2.097201 4.561265 2.679529 4.333928 4.400159 3.544564 5.794860 4.404863 3.784635 5.578610 4.585866 6.146387 5.732234 4.752888 3.960027 5.424845 5.009712 5.033592 2.734795 4.066432 1.090905 4.082308 3.975822 2.456775 6.121122 6.098470 6.526995 5.290078 4.797390 3.607803 3.057676 6.274769 7.148414 6.485267 6.422997 5.239974 5.576853 6.002649 6.050316 4.533046 1.785401 1.785997 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4057,-3.2078,-.865;-.7115,-1.2422,.9257;-1.4752,3.2087,-.1154;-2.3391,-1.3576,-.5956;-1.9436,.9526,-.3563;3.5757,.6754,-.729;2.7295,-.0392,.3356;2.8383,.8038,-2.0726;4.8824,-.1108,-.9705;3.9154,2.0944,-.2212;1.3959,-.3856,.1108;3.2779,-.3309,1.5975;.6548,-1.0033,1.1143;2.5224,-.9494,2.589;1.1898,-1.2967,2.3566;-1.1668,-1.8801,-.1917;-2.7758,-.0689,-.1243;-3.1459,-2.0297,-1.6246;-4.0083,.0622,.4919;-4.3922,1.3463,.8962;-2.3109,2.1541,.0642;-3.5396,2.4154,.6906;-.1595,2.9429,-.6481;3.4928,1.2936,-2.7986;2.563,-.1747,-2.4767;1.9317,1.4076,-1.9851;4.6666,-1.1248,-1.3201;5.4832,.3923,-1.7343;5.4885,-.1842,-.0648;4.4787,2.0603,.7148;4.5219,2.6234,-.9629;3.0024,2.6731,-.0507;.909,-.1752,-.8297;4.306,-.066,1.8124;2.9697,-1.164,3.5529;.5807,-1.7743,3.1139;-3.3532,-3.0586,-1.3304;-2.615,-2.0304,-2.5785;-4.0809,-1.4864,-1.7362;-4.6414,-.7997,.6545;-5.3483,1.4982,1.3827;-3.7877,3.4224,.9988;.3794,2.2456,-.0059;.342,3.9088,-.6611;-.2238,2.5408,-1.6602; 0.3304136 0.1791384 0.1450025 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= 646 RedAO= T EigKep= 1.00D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 3.71D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.64626574036 -1357.64626574 1 1.352853033390e+03 -7.431889222555e+03 2.595674060464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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 3.7583 329.89 0.0016 0.000 87 89 -0.24638 88 89 0.61172 88 90 0.19140 -1357.50815094 2 Singlet-A 4.3583 284.48 0.3538 0.000 86 89 -0.11660 87 89 0.63511 88 89 0.25389 3 Singlet-A 4.4398 279.26 0.0515 0.000 86 89 0.68234 87 89 0.11481 4 Singlet-A 4.7645 260.23 0.0019 0.000 85 89 0.60114 88 90 0.29281 5 Singlet-A 4.7924 258.71 0.0058 0.000 85 89 -0.31803 88 89 -0.19623 88 90 0.55068 88 92 0.12748 88 93 -0.10446 6 Singlet-A 4.9716 249.38 0.0188 0.000 84 89 0.24542 87 90 0.61213 88 90 0.15332 7 Singlet-A 5.0656 244.76 0.0571 0.000 84 89 0.47260 85 90 0.11919 86 90 0.23354 86 91 0.19619 87 90 -0.22005 87 91 0.14686 87 92 0.12081 88 91 0.14857 8 Singlet-A 5.1343 241.48 0.0242 0.000 85 93 -0.12295 86 90 0.54832 86 91 -0.14753 86 92 0.14603 87 90 0.11636 87 91 -0.12307 88 93 -0.26481 9 Singlet-A 5.1486 240.81 0.0028 0.000 86 90 -0.21841 87 91 -0.12924 88 90 -0.12045 88 91 0.51110 88 93 -0.35590 10 Singlet-A 5.1932 238.74 0.0142 0.000 84 89 -0.25004 85 93 0.11450 86 90 0.23173 86 91 0.17129 87 91 -0.11016 88 91 0.37760 88 92 -0.18940 88 93 0.36045 PT16810.600S Thu Jun 1 22:03:26 2023 -88.80854 -19.18467 -19.16545 -14.37774 -14.32231 -10.32099 -10.27693 -10.26220 -10.24244 -10.21319 -10.20295 -10.19717 -10.18604 -10.18560 -10.18477 -10.18423 -10.17816 -10.17608 -10.17446 -10.17060 -10.15062 -10.15012 -10.14865 -7.89648 -5.86048 -5.85523 -5.85139 -1.11281 -1.08381 -0.99658 -0.94235 -0.86865 -0.81843 -0.81693 -0.79112 -0.76665 -0.74861 -0.73796 -0.71871 -0.70491 -0.68087 -0.67981 -0.65542 -0.63228 -0.62498 -0.62341 -0.58116 -0.57005 -0.53800 -0.53110 -0.50819 -0.50577 -0.49517 -0.48749 -0.48441 -0.47489 -0.46360 -0.45562 -0.44925 -0.43643 -0.43452 -0.43406 -0.42374 -0.41676 -0.40758 -0.40528 -0.40071 -0.39951 -0.39236 -0.38373 -0.37996 -0.37164 -0.36786 -0.36044 -0.35738 -0.35242 -0.34197 -0.32864 -0.32649 -0.31852 -0.31109 -0.29920 -0.29128 -0.26559 -0.25152 -0.24169 -0.23547 -0.23132 -0.05321 -0.02957 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1.11397 1.12029 1.12978 1.14684 1.15814 1.16266 1.17492 1.18510 1.19771 1.20500 1.21928 1.24152 1.25676 1.25842 1.26996 1.28695 1.30345 1.31008 1.31603 1.33214 1.35762 1.36709 1.38729 1.39474 1.41194 1.41986 1.42648 1.44758 1.46272 1.46435 1.47218 1.47382 1.47623 1.48445 1.49118 1.50408 1.51417 1.52059 1.52138 1.52349 1.53508 1.54014 1.54428 1.54996 1.55258 1.55622 1.56384 1.57468 1.57861 1.58538 1.59087 1.59692 1.59873 1.60350 1.61648 1.62143 1.63053 1.64276 1.64747 1.65491 1.66310 1.66661 1.67204 1.68491 1.68753 1.69226 1.69278 1.69844 1.70642 1.71729 1.72826 1.74198 1.74654 1.74749 1.75461 1.76026 1.77092 1.77853 1.78383 1.78603 1.78948 1.79909 1.80567 1.80964 1.82000 1.82609 1.83339 1.84260 1.85748 1.86635 1.87387 1.89748 1.90373 1.91056 1.92010 1.93218 1.93581 1.94359 1.94673 1.95414 1.96097 1.96159 1.97069 1.97787 1.99400 1.99814 2.00736 2.01933 2.02610 2.03059 2.04395 2.04804 2.06077 2.06642 2.07422 2.08356 2.09588 2.09995 2.10772 2.13391 2.13700 2.15396 2.15629 2.16733 2.17555 2.19675 2.20618 2.21153 2.22046 2.23213 2.24767 2.25460 2.27523 2.28586 2.31752 2.32978 2.34722 2.35868 2.38424 2.40190 2.42430 2.43251 2.44136 2.44738 2.46362 2.47144 2.48280 2.49662 2.50202 2.51724 2.52676 2.52834 2.53869 2.54258 2.54588 2.55463 2.56151 2.56591 2.57446 2.57726 2.58405 2.59934 2.60689 2.61800 2.62092 2.62530 2.63081 2.63939 2.66689 2.67555 2.67858 2.68883 2.69778 2.71753 2.72096 2.72891 2.73560 2.74319 2.74867 2.75332 2.76433 2.76713 2.77268 2.77795 2.78805 2.79273 2.79743 2.81165 2.81455 2.82074 2.82320 2.82818 2.85108 2.86627 2.87321 2.88525 2.89056 2.89787 2.92092 2.93340 2.94693 2.95043 2.96516 2.97237 2.99795 3.02575 3.03429 3.04015 3.05779 3.06445 3.06985 3.09223 3.09910 3.12145 3.13433 3.15314 3.19798 3.20341 3.21130 3.22801 3.23486 3.25761 3.26210 3.27567 3.28953 3.30881 3.35408 3.39797 3.42500 3.42823 3.45697 3.46952 3.51872 3.55415 3.56525 3.59853 3.64402 3.64960 3.69507 3.74551 3.78381 3.78558 3.79580 3.79720 3.80856 3.81754 3.82578 3.84295 3.85814 3.86086 3.87705 3.91784 3.97542 4.00955 4.01173 4.03132 4.03757 4.04698 4.08144 4.14052 4.17308 4.19031 4.20635 4.28026 4.29167 4.43296 4.44802 4.54685 4.83663 4.86547 4.93998 5.03530 5.20381 5.23270 5.38564 5.45393 5.78920 5.83076 8.03656 17.37779 17.43719 17.57409 23.63007 23.66656 23.72384 23.82520 23.90012 23.93714 23.94986 23.95848 23.97548 23.98361 23.98897 24.00202 24.00971 24.08075 24.09206 24.10826 24.15147 24.19611 35.56221 35.70668 49.94205 49.96593 189.21754 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 S O O N N 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 -0.570145 0.180660 -0.238505 0.366345 -0.188438 0.737815 0.214978 -0.676732 -0.672302 -0.664980 -0.304506 -0.114617 -0.394563 -0.294802 0.015941 0.069206 -0.811128 -0.277863 0.433159 -0.264021 -0.069143 0.027787 -0.266574 0.164414 0.155535 0.146679 0.151913 0.153901 0.154698 0.156234 0.153677 0.143912 0.189553 0.161452 0.167193 0.167086 0.200051 0.209362 0.191632 0.179863 0.183255 0.174946 0.191617 0.181529 0.183927 -0.00000 -3.1762 4.6105 0.2443 5.6040 -108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246 28.4554 -24.9662 -3.4892 8.1006 0.1820 -3.8246 -123.8258 73.5006 12.6828 -17.4349 9.4208 20.1363 0.7508 -1.7233 7.3998 -24.5498 -5982.7589 -3300.5780 -1334.7172 35.2745 -58.7269 23.8915 -33.2433 63.2706 -57.0427 -1568.4187 -1265.5970 -738.2499 64.4462 -39.5295 -4.9295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Electronic spectrum pyributicarb CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6462657 RMSD=2.763e-09 PG=C01 [X(C18H22N2O2S1)] 0 2.9088416352 -1.4818012873 0.9852987542 0 1.3247947951 -0.549689453 -0.9603407299 0 -1.6763184659 2.9513916382 -0.4979481645 0 2.5395496399 1.0172608737 0.0623662844 0 0.4315076641 2.0283049831 -0.2290221082 0 -2.5622681062 -2.2326809163 1.6575730391 0 -1.6048088907 -2.2939298749 0.4577243 0 -2.0866805599 -1.2437463039 2.7351685269 0 -2.6779520249 -3.6299928846 2.3042399851 0 -3.9526301496 -1.7798170916 1.1589807169 0 -0.5168727683 -1.4277151407 0.3342995411 0 -1.8294162827 -3.2150418926 -0.5811269051 0 0.3075362931 -1.4952107393 -0.7852805255 0 -0.9945276782 -3.2688437015 -1.6931022821 0 0.0942329748 -2.4019256357 -1.8089568405 0 2.2231879149 -0.2902395708 0.0338013852 0 1.7152988019 1.9921165904 -0.6038395423 0 3.6631846475 1.5002800443 0.8781351708 0 2.2716100822 2.8450950062 -1.5414043937 0 1.4270302567 3.7946621321 -2.1285765631 0 -0.3584184354 2.9119300208 -0.8211618432 0 0.0903024369 3.8367212298 -1.7769474211 0 -2.1827703867 1.9331737753 0.3921441656 0 -2.7873585002 -1.2593954564 3.5743406634 0 -1.0979530876 -1.5107180431 3.1194197815 0 -2.0446215029 -0.2185333938 2.3590360262 0 -1.7016598132 -3.9775194144 2.6551022478 0 -3.3534976124 -3.5869395219 3.1639169211 0 -3.0733555995 -4.3716673217 1.606663617 0 -4.3575411778 -2.4735154185 0.4177540761 0 -4.6546671257 -1.7315339303 1.9972344294 0 -3.8955742626 -0.7864997234 0.7033688808 0 -0.2978038224 -0.6859977804 1.0876923497 0 -2.6708107296 -3.8949435053 -0.5257451532 0 -1.189485602 -3.9890898292 -2.4796012866 0 0.7549853673 -2.4218311218 -2.6666238967 0 4.5776517529 0.9686148594 0.6149449999 0 3.4524671657 1.346588836 1.9382018591 0 3.7917531554 2.5632273746 0.689604845 0 3.317571795 2.7708129715 -1.8070292039 0 1.8174390416 4.483998503 -2.8677308429 0 -0.60227402 4.543534135 -2.2144341011 0 -2.0110316149 0.9405180976 -0.0252349322 0 -3.2503347984 2.1300685904 0.4706198303 0 -1.7149473089 2.008193134 1.3747871262 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9088,-1.4818,.9853;1.3248,-.5497,-.9603;-1.6763,2.9514,-.4979;2.5396,1.0173,.0624;.4315,2.0283,-.229;-2.5623,-2.2327,1.6576;-1.6048,-2.2939,.4577;-2.0867,-1.2437,2.7352;-2.678,-3.63,2.3042;-3.9526,-1.7798,1.159;-.5169,-1.4277,.3343;-1.8294,-3.215,-.5811;.3075,-1.4952,-.7853;-.9945,-3.2688,-1.6931;.0942,-2.4019,-1.809;2.2232,-.2902,.0338;1.7153,1.9921,-.6038;3.6632,1.5003,.8781;2.2716,2.8451,-1.5414;1.427,3.7947,-2.1286;-.3584,2.9119,-.8212;.0903,3.8367,-1.7769;-2.1828,1.9332,.3921;-2.7874,-1.2594,3.5743;-1.098,-1.5107,3.1194;-2.0446,-.2185,2.359;-1.7017,-3.9775,2.6551;-3.3535,-3.5869,3.1639;-3.0734,-4.3717,1.6067;-4.3575,-2.4735,.4178;-4.6547,-1.7315,1.9972;-3.8956,-.7865,.7034;-.2978,-.686,1.0877;-2.6708,-3.8949,-.5257;-1.1895,-3.9891,-2.4796;.755,-2.4218,-2.6666;4.5777,.9686,.6149;3.4525,1.3466,1.9382;3.7918,2.5632,.6896;3.3176,2.7708,-1.807;1.8174,4.484,-2.8677;-.6023,4.5435,-2.2144;-2.011,.9405,-.0252;-3.2503,2.1301,.4706;-1.7149,2.0082,1.3748; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussia #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyributicarb CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 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 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 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 0 0 0 2 2 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 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 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 1241 A 1103 A 1103 1590 1241 88 88 2125.7560845836 45 45 45 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 -0.0522398863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.676481 0.000000 6.548047 4.634442 0.000000 2.689515 2.230895 4.672083 0.000000 4.464595 2.824685 2.316752 2.356047 0.000000 5.563166 4.979477 5.683818 6.255825 5.538767 0.000000 4.616376 3.692677 5.332150 5.319398 4.826999 1.536267 0.000000 5.298486 5.077073 5.312309 5.801554 5.082718 1.537982 2.553789 0.000000 6.129160 6.013962 7.222891 7.337935 6.935596 1.544034 2.519190 2.495891 0.000000 6.870136 5.818587 5.505574 7.153643 5.970679 1.544923 2.503665 2.500701 2.521819 0.000000 3.487441 2.416353 4.605814 3.923464 3.627786 2.565670 1.396126 2.874424 3.660732 3.550845 0.000000 5.282888 4.146921 6.168895 6.116726 5.720878 2.552231 1.406452 3.866524 3.036040 3.097722 2.399023 0.000000 3.146732 1.399811 4.877552 3.465963 3.569307 3.840205 2.416625 4.264865 4.797455 4.691500 1.392001 2.750648 0.000000 5.060004 3.648287 6.370601 5.825982 5.677754 3.841675 2.439048 4.990331 4.352366 4.370578 2.779976 1.391554 2.380186 0.000000 4.071427 2.380170 5.788921 4.601332 4.715601 4.370637 2.834828 5.171735 5.109946 5.056953 2.432300 2.422633 1.384032 1.396556 0.000000 1.671911 1.364823 5.098733 1.345533 2.941911 5.413899 4.341434 5.175087 6.350592 6.451790 2.981959 5.035495 2.406776 4.712534 3.519577 0.000000 4.002251 2.596221 3.526257 1.439987 1.337878 6.423432 5.524511 6.006233 7.704914 7.032811 4.190220 6.299208 3.765125 6.017255 4.836090 2.423569 0.000000 3.077877 3.612539 5.701721 1.470150 3.456638 7.300602 6.505731 6.636204 8.280307 8.296900 5.132426 7.384604 4.795862 7.144934 5.931702 2.447948 2.496480 0.000000 5.050973 3.571926 4.084879 2.446395 2.403221 7.706078 6.740380 7.348632 9.011876 8.211154 5.436066 7.380095 4.823646 6.933319 5.687159 3.509123 1.384226 3.098254 0.000000 6.303416 4.499846 3.605666 3.708354 2.778379 8.159552 7.276809 7.835033 9.572160 8.415676 6.092433 7.882575 5.571397 7.479752 6.346354 4.690007 2.378464 4.393733 1.399916 0.000000 5.765688 3.851673 1.357529 3.573319 1.324917 6.121119 5.503637 5.736203 7.612170 6.233122 4.493631 6.305651 4.457317 6.274303 5.423808 4.201136 2.278945 4.588426 2.727685 2.382515 0.000000 6.622752 4.629408 2.353847 4.163081 2.404758 7.461213 6.741813 7.135096 8.948248 7.517345 5.704412 7.405584 5.427715 7.188389 6.238730 4.985962 2.723851 5.027316 2.407677 1.382842 1.403608 0.000000 6.159416 4.505201 1.444135 4.821613 2.688745 4.370317 4.266936 3.948648 5.903401 4.184106 3.751551 5.251308 4.397929 5.728975 5.368676 4.948176 4.023730 5.882072 4.940821 4.780150 2.399653 3.673597 0.000000 6.260934 6.162534 5.962271 6.774443 5.969560 2.161469 3.490270 1.093345 2.691627 2.731787 3.959963 4.691494 5.351661 5.915917 6.211991 6.211301 6.950068 7.516305 8.283167 8.707918 6.528411 7.930172 4.548011 0.000000 4.539792 4.841253 5.773238 5.382163 5.106466 2.191448 2.820451 1.093849 2.766268 3.473459 2.846303 4.139300 4.149979 5.124653 5.148248 4.694740 5.834972 6.062829 7.214593 7.878075 5.969498 7.347208 4.524959 1.767543 0.000000 5.293373 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4.608212 2.097201 4.561265 2.679529 4.333928 4.400159 3.544564 5.794860 4.404863 3.784635 5.578610 4.585866 6.146387 5.732234 4.752888 3.960027 5.424845 5.009712 5.033592 2.734795 4.066432 1.090905 4.082308 3.975822 2.456775 6.121122 6.098470 6.526995 5.290078 4.797390 3.607803 3.057676 6.274769 7.148414 6.485267 6.422997 5.239974 5.576853 6.002649 6.050316 4.533046 1.785401 1.785997 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4057,-3.2078,-.865;-.7115,-1.2422,.9257;-1.4752,3.2087,-.1154;-2.3391,-1.3576,-.5956;-1.9436,.9526,-.3563;3.5757,.6754,-.729;2.7295,-.0392,.3356;2.8383,.8038,-2.0726;4.8824,-.1108,-.9705;3.9154,2.0944,-.2212;1.3959,-.3856,.1108;3.2779,-.3309,1.5975;.6548,-1.0033,1.1143;2.5224,-.9494,2.589;1.1898,-1.2967,2.3566;-1.1668,-1.8801,-.1917;-2.7758,-.0689,-.1243;-3.1459,-2.0297,-1.6246;-4.0083,.0622,.4919;-4.3922,1.3463,.8962;-2.3109,2.1541,.0642;-3.5396,2.4154,.6906;-.1595,2.9429,-.6481;3.4928,1.2936,-2.7986;2.563,-.1747,-2.4767;1.9317,1.4076,-1.9851;4.6666,-1.1248,-1.3201;5.4832,.3923,-1.7343;5.4885,-.1842,-.0648;4.4787,2.0603,.7148;4.5219,2.6234,-.9629;3.0024,2.6731,-.0507;.909,-.1752,-.8297;4.306,-.066,1.8124;2.9697,-1.164,3.5529;.5807,-1.7743,3.1139;-3.3532,-3.0586,-1.3304;-2.615,-2.0304,-2.5785;-4.0809,-1.4864,-1.7362;-4.6414,-.7997,.6545;-5.3483,1.4982,1.3827;-3.7877,3.4224,.9988;.3794,2.2456,-.0059;.342,3.9088,-.6611;-.2238,2.5408,-1.6602; 0.3304136 0.1791384 0.1450025 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= 1103 RedAO= T EigKep= 1.38D-06 NBF= 1103 NBsUse= 1099 1.00D-06 EigRej= 7.96D-07 NBFU= 1099 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= 1227 1227 1227 1227 1227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65238594843 -1357.71769900034 -0.065313051915 -1357.71748582921 0.000213171134 -1357.71807047446 -0.000584645249 -1357.71809147129 -0.000020996837 -1357.71809543305 -0.000003961753 -1357.71809588626 -0.000000453212 -1357.71809590894 -0.000000022683 -1357.71809591259 -0.000000003652 -1357.71809591284 -0.000000000245 -1357.71809591280 0.000000000037 -1357.71809591286 -0.000000000060 -1357.71809591 12 1.352557740838e+03 -7.431977266608e+03 2.595985566896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321519241 LenY= 11319977919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.89259 0.89493 0.90016 0.90771 0.91385 0.91723 0.92221 0.92594 0.93152 0.94163 0.94843 0.95107 0.95538 0.96546 0.96945 0.97522 0.97980 0.98538 0.98975 0.99415 0.99867 1.00530 1.01098 1.01610 1.01628 1.02412 1.03132 1.04412 1.04642 1.05046 1.05317 1.05984 1.06119 1.07014 1.07239 1.08427 1.08499 1.08928 1.09469 1.10085 1.10460 1.11069 1.11695 1.11818 1.11993 1.12365 1.12557 1.13177 1.13355 1.14289 1.14555 1.15232 1.15267 1.15529 1.16069 1.17057 1.17309 1.17657 1.17963 1.18660 1.18914 1.19250 1.19391 1.20018 1.20089 1.20796 1.21364 1.21884 1.22003 1.22342 1.22858 1.23178 1.23282 1.24371 1.24577 1.24903 1.25222 1.26014 1.26429 1.26753 1.26826 1.27694 1.28177 1.28646 1.29221 1.29374 1.30099 1.30418 1.30761 1.31540 1.31949 1.32251 1.32870 1.32946 1.33501 1.34089 1.34496 1.34880 1.35472 1.35602 1.35955 1.36440 1.37749 1.37786 1.38347 1.39090 1.39604 1.39948 1.40579 1.40920 1.41613 1.41941 1.42138 1.43533 1.43570 1.43944 1.44268 1.44643 1.44825 1.45423 1.45692 1.46263 1.47207 1.47392 1.48140 1.48357 1.49094 1.49360 1.49570 1.50188 1.50606 1.50772 1.51694 1.51913 1.52980 1.53122 1.53497 1.54046 1.54470 1.55270 1.55570 1.55948 1.56338 1.57435 1.57816 1.58301 1.59621 1.59895 1.60767 1.60870 1.61280 1.62939 1.63324 1.64415 1.64814 1.65284 1.65833 1.66549 1.66949 1.67964 1.69274 1.70242 1.70643 1.71046 1.72195 1.73140 1.73716 1.74360 1.74572 1.75969 1.76774 1.77221 1.78050 1.78676 1.79324 1.80538 1.81241 1.81364 1.82000 1.84210 1.84453 1.84640 1.84924 1.85809 1.86858 1.87091 1.88941 1.89335 1.89890 1.90288 1.91420 1.92385 1.93602 1.94434 1.94580 1.96120 1.96329 1.97085 1.97647 1.97759 1.98371 1.98941 2.00781 2.01147 2.01760 2.02428 2.02707 2.03318 2.03651 2.04142 2.04875 2.05417 2.06354 2.06764 2.08337 2.08625 2.08950 2.10537 2.10975 2.11903 2.12677 2.13359 2.13851 2.14753 2.15063 2.16207 2.16801 2.17883 2.18240 2.18808 2.20059 2.20605 2.20776 2.22072 2.22524 2.22801 2.24958 2.25689 2.26158 2.26917 2.27503 2.29256 2.29636 2.31190 2.32330 2.34302 2.35771 2.37218 2.38376 2.38777 2.40863 2.41861 2.42803 2.43448 2.45224 2.47129 2.47371 2.48999 2.50298 2.50733 2.51468 2.52508 2.53299 2.53706 2.54488 2.56562 2.56984 2.59091 2.59702 2.60471 2.62019 2.62320 2.65596 2.66068 2.67686 2.69338 2.69952 2.71368 2.73134 2.75790 2.76093 2.77244 2.78299 2.79547 2.80551 2.81086 2.82246 2.82601 2.83181 2.84175 2.84458 2.85081 2.86060 2.86642 2.88176 2.88528 2.88841 2.89040 2.89355 2.90302 2.91554 2.91985 2.92583 2.92713 2.93206 2.93617 2.94261 2.95218 2.95414 2.95613 2.96262 2.96444 2.97574 2.98188 2.98870 2.98969 2.99290 3.00257 3.00356 3.01396 3.02535 3.02997 3.03463 3.04101 3.04526 3.05475 3.05863 3.07709 3.08176 3.09033 3.10398 3.10487 3.11164 3.12153 3.12918 3.13888 3.14352 3.14726 3.16524 3.17011 3.17753 3.18390 3.18679 3.19329 3.20755 3.21141 3.21349 3.22023 3.23047 3.24049 3.25251 3.25952 3.26481 3.26864 3.27279 3.28187 3.28740 3.29329 3.29490 3.30314 3.30983 3.31487 3.31608 3.31803 3.32944 3.33299 3.34340 3.34892 3.35220 3.35899 3.36527 3.37633 3.37986 3.38691 3.38984 3.39366 3.40620 3.41337 3.42205 3.42723 3.43063 3.43778 3.44760 3.45722 3.47301 3.48353 3.49280 3.50094 3.50910 3.50988 3.52375 3.52785 3.53237 3.54110 3.55433 3.56141 3.57529 3.57793 3.58588 3.59148 3.60058 3.61711 3.62981 3.63108 3.63517 3.63982 3.66486 3.66896 3.67274 3.68396 3.70221 3.70941 3.71523 3.72949 3.73953 3.74506 3.75393 3.76138 3.77762 3.78640 3.79163 3.79891 3.80802 3.82093 3.82401 3.84076 3.85306 3.86657 3.87665 3.88247 3.88873 3.89805 3.92277 3.94109 3.94247 3.95246 3.96289 3.96737 3.97265 3.98401 3.98794 3.99437 4.01233 4.02002 4.04471 4.05432 4.07255 4.10262 4.10571 4.12164 4.12582 4.13942 4.14506 4.15919 4.18656 4.18744 4.20798 4.22139 4.23009 4.24553 4.25550 4.26356 4.27289 4.27460 4.28579 4.29730 4.29983 4.30472 4.31253 4.31558 4.32985 4.33181 4.34678 4.35279 4.36099 4.37021 4.37880 4.38431 4.38593 4.39274 4.39799 4.39845 4.41440 4.42042 4.42416 4.42631 4.43467 4.43615 4.44359 4.44815 4.45184 4.46065 4.46359 4.46912 4.47953 4.48545 4.49339 4.50031 4.50441 4.51503 4.52377 4.53008 4.54628 4.54793 4.56515 4.56902 4.57408 4.58286 4.58891 4.60175 4.60790 4.61084 4.61326 4.62800 4.63659 4.64689 4.65504 4.66039 4.67084 4.68045 4.68360 4.69395 4.72215 4.73651 4.74721 4.75930 4.76352 4.77440 4.78095 4.78370 4.80070 4.81355 4.83475 4.84090 4.86233 4.86572 4.91500 4.92445 4.95162 4.98503 5.00078 5.00411 5.01735 5.02003 5.05005 5.06094 5.07997 5.09684 5.17176 5.22587 5.24315 5.24906 5.27407 5.28438 5.30462 5.33203 5.35227 5.38914 5.40435 5.42116 5.43108 5.46859 5.47979 5.50198 5.52179 5.53140 5.59017 5.62676 5.66462 5.67783 5.69444 5.71219 5.75433 5.80172 5.80285 5.81253 5.82042 5.82902 5.83410 5.85937 5.86775 5.87008 5.88509 5.90385 5.91777 5.93848 5.94197 5.95196 5.96296 6.00290 6.00498 6.02364 6.03398 6.06053 6.12429 6.15812 6.18968 6.26864 6.38802 6.41836 6.55385 6.64719 6.72456 6.82891 6.85818 6.99394 7.09366 7.11171 7.14598 7.16752 7.17102 7.18137 7.22208 7.22519 7.25709 7.27397 7.27942 7.28611 7.28806 7.29397 7.30533 7.31343 7.33177 7.33272 7.33620 7.34679 7.35715 7.36156 7.36900 7.38430 7.38575 7.40216 7.40349 7.43538 7.45402 7.46709 7.47616 7.48682 7.49425 7.49614 7.52206 7.53591 7.56075 7.57921 7.60405 7.61235 7.61291 7.63313 7.65494 7.66768 7.67882 7.69647 7.72504 7.78390 7.79213 7.80342 7.80841 7.85667 7.88433 7.89220 7.90140 7.95197 7.96068 7.96904 7.97250 7.98025 7.98522 7.98791 8.01420 8.02310 8.04546 8.06216 8.07508 8.09951 8.11549 8.12493 8.15068 8.18736 8.21622 8.26726 8.29922 8.31285 8.32292 8.38112 8.39785 8.40951 8.44093 8.51147 8.51275 8.56109 8.68335 8.70605 8.74154 8.75928 8.81277 8.94345 9.39476 10.45968 10.56525 10.58602 10.66867 10.73938 10.86811 11.16050 11.25649 11.40955 11.57265 14.42575 14.47900 14.48919 14.51476 14.54386 14.66452 15.00351 15.07373 15.08640 15.09535 17.49569 17.68095 18.02953 24.08636 24.29025 24.30296 24.32621 24.39426 24.40219 24.45303 24.53142 24.68167 24.94233 24.97765 24.98745 25.21895 25.38596 25.42611 25.43786 25.70803 25.80887 36.16831 36.38116 50.26377 50.28642 189.66355 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 S O O N N 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 -0.639186 -0.476711 -0.731260 -0.445804 -1.065235 0.097862 0.863673 -0.676733 -0.468070 -0.567634 -0.609542 -0.262138 0.515260 -0.309299 -0.414076 0.815566 0.612311 -0.251653 -0.021683 -0.006091 0.685051 -0.240236 -0.157569 0.152858 0.170389 0.208928 0.157021 0.156920 0.167670 0.163321 0.154962 0.166837 0.192328 0.154552 0.154884 0.164349 0.180192 0.169598 0.177349 0.162154 0.164171 0.160069 0.236216 0.158302 0.180126 -0.00000 -3.1904 4.6874 0.2773 5.6769 -109.0203 -161.0758 -140.3971 7.7305 0.0189 -3.7968 27.8108 -24.2448 -3.5660 7.7305 0.0189 -3.7968 -123.0122 75.2687 12.4226 -18.0064 9.4443 19.4235 -0.0391 -1.3796 7.5168 -23.6359 -5995.9337 -3284.0384 -1337.4967 33.7948 -57.9591 17.6289 -33.9183 60.8818 -55.8916 -1567.2211 -1267.7046 -737.8396 62.8263 -39.0851 -5.2044 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Single Point pyributicarb CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.7180959 RMSD=2.743e-09 Dipole=-0.747407,2.0222267,-0.5834028 Quadrupole=0.5609701,1.0671725,-1.6281426,18.8449983,-7.8563688,-1.3514325 PG=C01 [X(C18H22N2O2S1)] 0 2.9088416352 -1.4818012873 0.9852987542 0 1.3247947951 -0.549689453 -0.9603407299 0 -1.6763184659 2.9513916382 -0.4979481645 0 2.5395496399 1.0172608737 0.0623662844 0 0.4315076641 2.0283049831 -0.2290221082 0 -2.5622681062 -2.2326809163 1.6575730391 0 -1.6048088907 -2.2939298749 0.4577243 0 -2.0866805599 -1.2437463039 2.7351685269 0 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