Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization ethaboxam CONF208 octanol EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 84 84 574 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H16N4OS2)] C1[X(C14H16N4OS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 304.3059999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6108,-.6726,-1.5084;3.3086,-1.3316,1.6564;.1046,-1.5491,-1.9006;1.1941,-.1025,-.5576;-2.9648,.8552,.5343;-4.9371,.2993,-.5743;3.3765,.5197,-3.1055;-1.627,.65,.4481;-1.2178,-.1382,-.5989;-.7775,1.3112,1.4877;2.4979,-.6041,-.9072;-3.6139,.2374,-.422;.0611,-.6485,-1.0698;3.4632,-.3907,.2223;-.4329,2.7517,1.1132;-5.8015,.981,.3715;4.4701,.5187,.3329;-6.0707,.1808,1.6336;5.1312,.4508,1.5894;3.0008,.027,-2.138;4.6062,-.5024,2.4039;-1.3404,1.3105,2.4224;.1287,.7372,1.6823;2.4097,-1.6714,-1.1295;1.1704,.7877,-.0846;.1638,3.2173,1.8979;-1.3361,3.3479,.9818;.1366,2.8086,.1836;-5.375,-.2648,-1.2847;-5.3578,1.9455,.6192;-6.7349,1.1873,-.1512;4.7382,1.2162,-.4491;-6.7418,.7363,2.2902;-6.544,-.775,1.4051;-5.1517,-.0154,2.1861;5.958,1.0869,1.8706;4.913,-.7648,3.4055; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490659/Gau-1838107.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490659/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ethaboxam CONF208 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 -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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.7473 1.7363 1.7221 1.7117 1.2261 1.4401 1.358 1.0084 1.3562 1.3105 1.3334 1.4514 1.0073 1.1489 1.373 1.4965 1.4552 1.5277 1.0911 1.0902 1.501 1.4717 1.0938 1.3613 1.0902 1.0903 1.0916 1.5185 1.0902 1.0894 1.4214 1.0817 1.091 1.0907 1.0901 1.3593 1.0804 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.5469 91.7754 121.5873 116.2686 120.8193 111.7689 122.5733 119.0759 117.6286 115.4272 116.6755 127.8953 109.5641 115.1478 135.2381 111.9837 107.5793 111.2997 109.0834 110.6449 105.9998 110.4922 111.2853 108.4323 110.4059 110.09 106.02 114.6772 121.7484 123.5715 121.4208 120.5336 118.045 119.424 111.3259 129.1814 110.4715 110.9916 112.0623 107.8577 107.7705 107.5149 113.5594 108.737 106.6498 110.4604 110.2832 106.8687 112.5804 123.7374 123.6822 109.9344 111.3817 111.5076 107.784 107.7679 108.3206 112.551 123.9118 123.537 111.7663 120.1791 128.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 7 7 20 20 11 11 28 28 -1 -2 179.6159 estimate D2E/DX2|estimate D2E/DX2 179.1253 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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 37 1.1329 178.958 -1.0418 178.3642 -177.4575 -0.2003 0.0072 -179.9002 -150.4486 86.5217 -29.7122 42.5985 -80.4313 163.3349 -3.5627 176.1338 162.8029 -17.5006 0.3078 179.8344 0.6344 -178.7594 175.8569 -4.7908 5.8309 -174.8169 -78.1441 45.2637 160.1784 92.0183 -144.5739 -29.6591 -1.0707 -178.2745 179.4654 2.2617 -84.9728 34.8785 150.591 94.4853 -145.6634 -29.9509 -11.1594 169.1413 165.9297 -13.7695 178.541 58.948 -61.2721 59.5737 -60.0192 179.7606 -56.6592 -176.2522 63.5276 71.0348 -105.6686 -165.4255 17.8712 -48.7079 134.5888 0.337 -179.6914 177.2547 -2.7736 -178.7282 -59.3279 61.8113 58.8114 178.2117 -60.6491 -59.0984 60.3018 -178.559 -0.3379 179.8416 179.6904 -0.1301 0.1811 -179.9206 -179.9977 -0.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 595 A 574 A 912 595 1878.6975450937 37 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= 574 RedAO= T EigKep= 1.33D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 3.39D-07 NBFU= 573 Berny optimization. local minimum Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00341 0.00388 0.00517 0.00621 0.00820 0.01117 0.01293 0.01450 0.01504 0.01722 0.01828 0.02071 0.02095 0.02240 0.02298 0.02306 0.02355 0.02414 0.02450 0.02560 0.03873 0.04246 0.04588 0.05026 0.05263 0.05385 0.05554 0.05600 0.05647 0.05751 0.05791 0.06404 0.06493 0.08789 0.09424 0.09711 0.10821 0.12970 0.13208 0.15099 0.15589 0.15663 0.15997 0.16000 0.16001 0.16006 0.16041 0.16057 0.16302 0.16503 0.19104 0.21581 0.22126 0.22154 0.22186 0.22526 0.23402 0.23900 0.24088 0.24804 0.24946 0.25124 0.25206 0.26099 0.27224 0.28479 0.29920 0.30541 0.30831 0.31808 0.32755 0.32972 0.33919 0.34424 0.34668 0.34684 0.34722 0.34745 0.34777 0.34788 0.34807 0.34853 0.34893 0.34950 0.35694 0.35802 0.35955 0.36011 0.37044 0.38375 0.39794 0.42425 0.44336 0.46397 0.46498 0.49120 0.51579 0.52395 0.52762 0.58329 0.61133 0.62189 0.90997 1.35669 -4.17544749e-08 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 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 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 3.34955 3.33498 3.29969 3.27855 2.34004 2.75539 2.58995 1.90901 2.59146 2.48986 2.54338 2.77114 1.90880 2.17727 2.60598 2.84066 2.76319 2.90575 2.06703 2.06106 2.85068 2.79305 2.06675 2.58383 2.06626 2.06556 2.06857 2.88600 2.06202 2.06315 2.69710 2.04611 2.06791 2.06733 2.06489 2.57908 2.04514 2.04250 1.53854 1.59388 2.11378 2.02959 2.09876 1.95350 2.14098 2.06224 2.04450 2.01863 2.03832 2.22606 1.91346 2.04041 2.32800 1.96267 1.87139 1.92841 1.90430 1.92740 1.86614 1.93726 1.93687 1.87322 1.93358 1.93057 1.84956 2.00000 2.11588 2.16708 2.10917 2.12776 2.04625 2.09522 1.94000 2.24684 1.92539 1.93341 1.94762 1.88933 1.88633 1.87981 1.97578 1.88513 1.85990 1.93070 1.93071 1.87753 1.97224 2.14998 2.16095 1.91855 1.93543 1.93523 1.88915 1.88967 1.89455 1.96820 2.16153 2.15346 1.95045 2.08772 2.24500 3.12471 3.12442 0.02984 3.12381 -0.02931 3.09077 -3.09612 -0.00118 -0.00140 -3.13797 -2.68137 1.44359 -0.56983 0.76350 -1.39473 2.87504 -0.02563 3.11830 2.80080 -0.33845 0.00480 -3.11797 0.02006 -3.09929 3.02946 -0.13578 0.17917 -2.98607 -1.36985 0.77411 2.78713 1.48322 -2.65600 -0.64298 -0.02648 -3.10964 3.09392 0.01077 -1.37870 0.71446 2.74213 1.78429 -2.40574 -0.37807 -0.36824 2.77098 2.71162 -0.43234 3.12223 1.03056 -1.06379 1.04825 -1.04342 -3.13777 -0.99804 -3.08971 1.09913 1.32057 -1.76524 -2.80250 0.39487 -0.75682 2.44055 0.00339 3.13973 3.09322 -0.05363 -3.13078 -1.04247 1.06357 1.03390 3.12221 -1.05494 -1.04475 1.04355 -3.13359 -0.00455 3.13628 -3.14085 -0.00002 0.00356 3.13956 -3.13728 -0.00128 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 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0.00005 0.00004 0.00026 0.00014 0.00007 -0.00006 -0.00017 -0.00010 -0.00004 0.00003 -0.00003 -0.00005 -0.00005 -0.00007 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00007 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00004 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00007 0.00015 -0.00002 -0.00006 -0.00009 -0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00004 -0.00002 -0.00002 -0.00000 0.00002 0.00004 0.00000 -0.00000 0.00004 -0.00003 -0.00000 0.00008 -0.00008 0.00001 0.00001 0.00005 0.00001 -0.00005 -0.00009 0.00009 0.00007 0.00005 -0.00000 0.00001 0.00004 0.00003 -0.00089 -0.00086 -0.00087 -0.00030 -0.00023 0.00062 0.00069 0.00001 0.00001 0.00003 0.00007 -0.00003 -0.00008 0.00059 0.00055 0.00017 0.00017 0.00017 -0.00046 -0.00046 -0.00046 -0.00005 -0.00000 -0.00005 -0.00000 0.00028 0.00024 0.00021 0.00028 0.00024 0.00021 -0.00018 -0.00026 -0.00023 -0.00030 -0.00023 -0.00021 -0.00018 -0.00019 -0.00017 -0.00015 -0.00020 -0.00018 -0.00015 0.00028 0.00030 0.00024 0.00026 0.00024 0.00026 -0.00017 -0.00002 -0.00018 -0.00003 0.00015 0.00014 0.00012 0.00015 0.00014 0.00012 0.00015 0.00014 0.00013 0.00021 0.00010 0.00006 -0.00005 -0.00015 -0.00009 -0.00004 0.00002 3.34953 3.33493 3.29964 3.27848 2.34005 2.75537 2.58993 1.90898 2.59150 2.48988 2.54345 2.77111 1.90881 2.17727 2.60598 2.84067 2.76320 2.90574 2.06703 2.06107 2.85069 2.79306 2.06674 2.58387 2.06626 2.06557 2.06857 2.88603 2.06202 2.06315 2.69706 2.04611 2.06791 2.06734 2.06489 2.57912 2.04514 2.04250 1.53855 1.59390 2.11380 2.02966 2.09891 1.95348 2.14092 2.06215 2.04449 2.01861 2.03828 2.22611 1.91347 2.04042 2.32799 1.96269 1.87137 1.92839 1.90426 1.92746 1.86613 1.93725 1.93685 1.87325 1.93357 1.93058 1.84956 2.00002 2.11589 2.16706 2.10914 2.12776 2.04629 2.09529 1.93999 2.24678 1.92538 1.93338 1.94766 1.88934 1.88635 1.87980 1.97581 1.88512 1.85990 1.93070 1.93069 1.87754 1.97223 2.14995 2.16099 1.91853 1.93540 1.93522 1.88916 1.88971 1.89455 1.96820 2.16156 2.15342 1.95045 2.08780 2.24492 3.12471 3.12443 0.02989 3.12383 -0.02935 3.09068 -3.09604 -0.00111 -0.00135 -3.13797 -2.68136 1.44363 -0.56980 0.76261 -1.39559 2.87417 -0.02593 3.11807 2.80142 -0.33776 0.00481 -3.11796 0.02009 -3.09922 3.02943 -0.13585 0.17976 -2.98553 -1.36968 0.77428 2.78731 1.48276 -2.65647 -0.64344 -0.02653 -3.10964 3.09387 0.01077 -1.37842 0.71470 2.74234 1.78457 -2.40550 -0.37786 -0.36842 2.77073 2.71139 -0.43264 3.12201 1.03035 -1.06397 1.04806 -1.04359 -3.13792 -0.99823 -3.08989 1.09898 1.32085 -1.76494 -2.80226 0.39513 -0.75658 2.44081 0.00322 3.13972 3.09303 -0.05366 -3.13063 -1.04234 1.06369 1.03404 3.12234 -1.05482 -1.04460 1.04370 -3.13346 -0.00434 3.13638 -3.14080 -0.00007 0.00341 3.13947 -3.13732 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001768 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.072893e-08 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.7725 1.7648 1.7461 1.7349 1.2383 1.4581 1.3705 1.0102 1.3713 1.3176 1.3459 1.4664 1.0101 1.1522 1.379 1.5032 1.4622 1.5377 1.0938 1.0907 1.5085 1.478 1.0937 1.3673 1.0934 1.093 1.0946 1.5272 1.0912 1.0918 1.4272 1.0828 1.0943 1.094 1.0927 1.3648 1.0822 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.152 91.3223 121.1105 116.2872 120.2499 111.9275 122.6692 118.1578 117.141 115.6588 116.7869 127.544 109.633 116.907 133.3848 112.4527 107.2225 110.4896 109.1081 110.4318 106.9218 110.9969 110.9744 107.3277 110.7862 110.6134 105.9721 114.5917 121.2313 124.1646 120.8466 121.9119 117.2414 120.0474 111.1537 128.7343 110.3165 110.7765 111.5905 108.2506 108.0788 107.7052 113.2037 108.0102 106.5645 110.6211 110.6217 107.5745 113.0009 123.1849 123.8135 109.9247 110.8918 110.8803 108.2402 108.2703 108.5496 112.7697 123.8463 123.384 111.7528 119.6175 128.629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 7 20 11 28 -1 179.0326 -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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 1.7096 178.9813 -1.6791 177.0878 -177.3948 -0.0675 -0.0804 -179.7925 -153.6311 82.7114 -32.6489 43.7454 -79.9121 164.7276 -1.4684 178.6656 160.474 -19.3919 0.275 -178.6466 1.1495 -177.5762 173.5755 -7.7795 10.2656 -171.0895 -78.4867 44.3533 159.6909 84.9822 -152.1779 -36.8402 -1.5173 -178.169 177.2685 0.6169 -78.9938 40.9354 157.1123 102.2322 -137.8387 -21.6617 -21.0988 158.7657 155.3645 -24.7711 178.8907 59.0466 -60.9506 60.0605 -59.7836 -179.7807 -57.1833 -177.0274 62.9755 75.6633 -101.1408 -160.5717 22.6243 -43.3627 139.8333 0.1943 179.8935 177.2282 -3.0726 -179.3805 -59.7292 60.9381 59.2379 178.8892 -60.4435 -59.86 59.7912 -179.5414 -0.2607 179.6958 -179.9577 -0.0012 0.2041 179.8836 -179.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368919648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.3059999999998 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0.5264041 0.1234883 0.1099423 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= 590 586 586 590 590 MxSgAt= 37 MxSgA2= 37. 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= 574 RedAO= T EigKep= 1.62D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 4.34D-07 NBFU= 573 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= 586 586 586 586 586 MxSgAt= 37 MxSgA2= 37. 1 -1.52597198e+00 -2.98259842e+00 6.16742018e-03 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 16 16 8 7 7 7 7 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 -0.003251442 -0.009008376 -0.012781424 -0.008649664 -0.011848936 0.005454049 0.003817290 -0.015690115 -0.013027520 -0.000454683 0.005927156 0.005044555 -0.003976843 0.007243715 0.009335477 -0.006875483 -0.000676981 -0.004556431 0.002256883 0.003752748 -0.006333199 0.007023847 0.000653240 0.004762481 0.006918986 -0.000431486 -0.000303546 0.001559579 -0.001592209 0.002679980 0.006598214 -0.002386185 -0.002588197 -0.002167798 -0.000630768 -0.001286233 -0.007999609 0.009486629 0.008176596 -0.001166202 0.000990143 -0.005377775 0.001825213 0.004014955 -0.000339359 -0.005228666 0.004802035 0.001439608 0.003909876 0.005152034 -0.002043721 -0.000820404 -0.001618641 0.004108581 0.004214702 0.004678856 -0.000841451 -0.000818802 -0.003058455 0.001355103 0.005874256 0.000726543 0.008884537 -0.001352271 -0.000113050 0.000869089 0.001083116 -0.001012151 -0.000812109 -0.001578994 -0.000030563 -0.000558719 -0.000561129 0.000273500 0.000786784 0.001335703 0.000909109 0.001795502 -0.001962583 0.000654207 -0.000354550 0.001117432 -0.000299050 -0.001818543 -0.000673446 -0.001355510 -0.001399372 0.001286306 0.000805351 0.000313819 -0.001685963 0.000073617 -0.000877377 -0.000142316 0.000091424 -0.000824217 -0.001498635 0.001499215 0.001289271 -0.000777345 -0.001967964 -0.001306146 0.001934800 -0.000152093 0.000114789 0.001014009 0.000665647 0.000367187 -0.000127935 -0.000527589 0.000652481 0.015690115 0.004328864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1634.06884994546 -1634.06885190454 -0.000001959084 -1634.06885187489 0.000000029651 -1634.06885193702 -0.000000062130 -1634.06885193784 -0.000000000820 -1634.06885193838 -0.000000000536 -1634.06885193860 -0.000000000221 -1634.06885193839 0.000000000207 -1634.06885193844 -0.000000000047 -1634.06885194 9 1.629315733465e+03 -7.567871590714e+03 2.441957003894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414858278 LenY= 1414503658 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) PT91452S 2024-09-19T13:26:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O N N N N 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 -0.288216 -0.050432 -0.418265 0.185880 0.018138 -0.198402 -0.355581 -1.251356 2.052188 -0.640802 -0.465915 0.071883 -0.517712 0.713047 -0.503941 -0.185280 -0.068695 -0.410353 -0.545544 -0.064643 -0.148222 0.176625 0.175465 0.261018 0.335691 0.158789 0.161841 0.148671 0.316511 0.168282 0.164068 0.176156 0.152280 0.149097 0.151271 0.169219 0.207240 -0.00000 -88.88823 -88.88227 -19.10642 -14.35707 -14.34951 -14.33043 -14.30828 -10.29802 -10.28231 -10.27697 -10.23051 -10.22727 -10.22379 -10.20806 -10.20673 -10.20650 -10.18863 -10.18433 -10.17592 -10.16125 -10.15742 -7.97434 -7.96852 -5.93722 -5.93349 -5.93173 -5.93037 -5.92820 -5.92355 -1.05798 -0.99544 -0.95802 -0.92986 -0.92582 -0.89441 -0.81538 -0.80090 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4.22381 4.22713 4.36326 4.41318 4.47908 4.60620 4.77584 4.83125 4.84447 4.98863 5.09334 5.18974 5.27664 5.77355 7.98146 7.99861 17.30728 17.30996 17.47686 17.51759 17.52444 17.55080 23.59897 23.67368 23.78960 23.81651 23.82549 23.87266 23.88253 23.90717 23.97240 23.99543 24.08097 24.11694 24.15578 24.31778 35.58501 35.60214 35.68103 35.87450 50.01770 189.14937 189.17206 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 S S O N N N N 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 -0.367878 0.001520 -0.421577 0.157777 0.024276 -0.171035 -0.352875 -1.215160 1.933890 -0.645484 -0.400692 0.147517 -0.420388 0.684840 -0.518351 -0.194285 -0.133573 -0.410792 -0.497339 -0.087726 -0.190273 0.177004 0.176086 0.260082 0.334916 0.158693 0.163235 0.147702 0.304577 0.171016 0.166873 0.177695 0.154410 0.150316 0.152721 0.171848 0.210433 -0.00000 -1.46015309e+00 -3.05948620e+00 2.58584868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7113 -7.7764 0.6573 8.6417 -93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048 38.3936 -26.2012 -12.1924 -23.9148 -3.2332 -3.2048 -233.8028 -96.4183 -4.8128 -39.2812 -59.8411 -5.9892 -1.8238 -25.9001 -24.1237 -19.6638 -8492.4260 -2332.8044 -808.8103 -563.2842 15.4609 -277.4183 -60.8189 -23.2933 -24.9547 -2025.7787 -1869.3903 -547.6788 -96.4913 -132.7328 -64.3215 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1634.0688519 2.663E-9 1.114E-5 27.1841004,-9.1853422,-17.9987582,1.3476639,19.5425916,-2.9027318 C01 [X(C14H16N4O1S2)] -1.4871491 1.4296787 2.7025498 -0.000009341 0.000012349 0.000002354 0.000016590 0.000016544 -0.000008763 0.000002901 -0.000002182 -0.000005201 0.000013759 0.000022986 -0.000010854 -0.000014065 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6383,-.632,-1.5714;3.541,-1.163,1.7348;.1224,-1.8078,-1.7095;1.1878,-.1947,-.52;-2.961,.8345,.5573;-4.9363,.5154,-.6818;3.2537,.1384,-3.2291;-1.6264,.5229,.5091;-1.2301,-.2414,-.5682;-.7719,1.0265,1.6387;2.511,-.7091,-.8527;-3.6227,.3233,-.461;.0527,-.8113,-.9777;3.5201,-.3275,.2016;-.4076,2.5121,1.4823;-5.812,1.1848,.2855;4.4515,.673,.1722;-6.2299,.2819,1.4442;5.1976,.7763,1.3845;2.9418,-.2382,-2.1859;4.8178,-.1436,2.3184;-1.3437,.8932,2.5616;.1304,.4212,1.7341;2.4276,-1.7968,-.9302;1.1495,.7569,-.183;.1962,2.8463,2.3305;-1.3084,3.1298,1.4389;.1641,2.6924,.5664;-5.3818,-.0263,-1.4087;-5.2915,2.0693,.656;-6.6871,1.5261,-.271;4.6059,1.3139,-.6868;-6.8885,.8297,2.125;-6.7695,-.5969,1.079;-5.3576,-.0558,2.0091;5.9816,1.5038,1.5497;5.2085,-.2943,3.3149; Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization ethaboxam CONF208 octanol EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6383,-.632,-1.5714;3.541,-1.163,1.7348;.1224,-1.8078,-1.7095;1.1878,-.1947,-.52;-2.961,.8345,.5573;-4.9363,.5154,-.6818;3.2537,.1384,-3.2291;-1.6264,.5229,.5091;-1.2301,-.2414,-.5682;-.7719,1.0265,1.6387;2.511,-.7091,-.8527;-3.6227,.3233,-.461;.0527,-.8113,-.9777;3.5201,-.3275,.2016;-.4076,2.5121,1.4823;-5.812,1.1848,.2855;4.4515,.673,.1722;-6.2299,.2819,1.4442;5.1976,.7763,1.3845;2.9418,-.2382,-2.1859;4.8178,-.1436,2.3184;-1.3437,.8932,2.5616;.1304,.4212,1.7341;2.4276,-1.7968,-.9302;1.1495,.7569,-.183;.1962,2.8463,2.3305;-1.3084,3.1298,1.4389;.1641,2.6924,.5664;-5.3818,-.0263,-1.4087;-5.2915,2.0693,.656;-6.6871,1.5261,-.271;4.6059,1.3139,-.6868;-6.8885,.8297,2.125;-6.7695,-.5969,1.079;-5.3576,-.0558,2.0091;5.9816,1.5038,1.5497;5.2085,-.2943,3.3149; Optimization ethaboxam CONF208 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 13.6000000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.7725 1.7648 1.7461 1.7349 1.2383 1.4581 1.3705 1.0102 1.3713 1.3176 1.3459 1.4664 1.0101 1.1522 1.379 1.5032 1.4622 1.5377 1.0938 1.0907 1.5085 1.478 1.0937 1.3673 1.0934 1.093 1.0946 1.5272 1.0912 1.0918 1.4272 1.0828 1.0943 1.094 1.0927 1.3648 1.0822 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.152 91.3223 121.1105 116.2872 120.2499 111.9275 122.6692 118.1578 117.141 115.6588 116.7869 127.544 109.633 116.907 133.3848 112.4527 107.2225 110.4896 109.1081 110.4318 106.9218 110.9969 110.9744 107.3277 110.7862 110.6134 105.9721 114.5917 121.2313 124.1646 120.8466 121.9119 117.2414 120.0474 111.1537 128.7343 110.3165 110.7765 111.5905 108.2506 108.0788 107.7052 113.2037 108.0102 106.5645 110.6211 110.6217 107.5745 113.0009 123.1849 123.8135 109.9247 110.8918 110.8803 108.2402 108.2703 108.5496 112.7697 123.8463 123.384 111.7528 119.6175 128.629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 7 7 20 20 11 11 28 28 -1 -2 179.0326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0163 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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 37 1.7096 178.9813 -1.6791 177.0878 -177.3948 -0.0675 -0.0804 -179.7925 -153.6311 82.7114 -32.6489 43.7454 -79.9121 164.7276 -1.4684 178.6656 160.474 -19.3919 0.275 -178.6466 1.1495 -177.5762 173.5755 -7.7795 10.2656 -171.0895 -78.4867 44.3533 159.6909 84.9822 -152.1779 -36.8402 -1.5173 -178.169 177.2685 0.6169 -78.9938 40.9354 157.1123 102.2322 -137.8387 -21.6617 -21.0988 158.7657 155.3645 -24.7711 178.8907 59.0466 -60.9506 60.0605 -59.7836 -179.7807 -57.1833 -177.0274 62.9755 75.6633 -101.1408 -160.5717 22.6243 -43.3627 139.8333 0.1943 179.8935 177.2282 -3.0726 -179.3805 -59.7292 60.9381 59.2379 178.8892 -60.4435 -59.86 59.7912 -179.5414 -0.2607 179.6958 -179.9577 -0.0012 0.2041 179.8836 -179.7527 -0.0732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00162 0.00214 0.00264 0.00274 0.00345 0.00375 0.00509 0.00712 0.01120 0.01180 0.01451 0.01655 0.01783 0.01975 0.02360 0.02482 0.02937 0.03595 0.03965 0.04053 0.04301 0.04306 0.04376 0.04445 0.04470 0.04585 0.04611 0.04772 0.04860 0.05313 0.05752 0.06299 0.06530 0.07699 0.08292 0.08522 0.09488 0.09593 0.10436 0.11056 0.11460 0.11509 0.12066 0.12184 0.12391 0.13058 0.13360 0.13894 0.13936 0.15755 0.15910 0.16059 0.16397 0.16575 0.17664 0.18694 0.19325 0.19503 0.20265 0.20999 0.21323 0.21934 0.22389 0.22916 0.23759 0.24041 0.25055 0.26569 0.27186 0.28061 0.28489 0.28969 0.31200 0.31626 0.32679 0.32822 0.33000 0.33088 0.33186 0.33328 0.33392 0.33595 0.33921 0.34138 0.34176 0.34421 0.35311 0.36149 0.36332 0.36738 0.37105 0.39172 0.40549 0.42883 0.43434 0.45134 0.46138 0.46423 0.46799 0.49859 0.57057 0.62469 0.73318 1.25101 Angle between quadratic step and forces= 81.13 degrees. 1 2 3 0.00157452 0.00000142 0.00000000 0.00000102 0.00000006 0.00000006 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 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 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 3.34955 3.33498 3.29969 3.27855 2.34004 2.75539 2.58995 1.90901 2.59146 2.48986 2.54338 2.77114 1.90880 2.17727 2.60598 2.84066 2.76319 2.90575 2.06703 2.06106 2.85068 2.79305 2.06675 2.58383 2.06626 2.06556 2.06857 2.88600 2.06202 2.06315 2.69710 2.04611 2.06791 2.06733 2.06489 2.57908 2.04514 2.04250 1.53854 1.59388 2.11378 2.02959 2.09876 1.95350 2.14098 2.06224 2.04450 2.01863 2.03832 2.22606 1.91346 2.04041 2.32800 1.96267 1.87139 1.92841 1.90430 1.92740 1.86614 1.93726 1.93687 1.87322 1.93358 1.93057 1.84956 2.00000 2.11588 2.16708 2.10917 2.12776 2.04625 2.09522 1.94000 2.24684 1.92539 1.93341 1.94762 1.88933 1.88633 1.87981 1.97578 1.88513 1.85990 1.93070 1.93071 1.87753 1.97224 2.14998 2.16095 1.91855 1.93543 1.93523 1.88915 1.88967 1.89455 1.96820 2.16153 2.15346 1.95045 2.08772 2.24500 3.12471 3.12442 0.02984 3.12381 -0.02931 3.09077 -3.09612 -0.00118 -0.00140 -3.13797 -2.68137 1.44359 -0.56983 0.76350 -1.39473 2.87504 -0.02563 3.11830 2.80080 -0.33845 0.00480 -3.11797 0.02006 -3.09929 3.02946 -0.13578 0.17917 -2.98607 -1.36985 0.77411 2.78713 1.48322 -2.65600 -0.64298 -0.02648 -3.10964 3.09392 0.01077 -1.37870 0.71446 2.74213 1.78429 -2.40574 -0.37807 -0.36824 2.77098 2.71162 -0.43234 3.12223 1.03056 -1.06379 1.04825 -1.04342 -3.13777 -0.99804 -3.08971 1.09913 1.32057 -1.76524 -2.80250 0.39487 -0.75682 2.44055 0.00339 3.13973 3.09322 -0.05363 -3.13078 -1.04247 1.06357 1.03390 3.12221 -1.05494 -1.04475 1.04355 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6211,1.6897,-.3131;3.7305,-1.1047,-1.4294;.2103,2.2835,-1.122;1.2071,.6209,.0587;-2.9513,-.8248,.2816;-4.9538,.4113,.2463;3.1115,3.0751,1.4968;-1.6009,-.6458,.1237;-1.2001,.6388,-.1778;-.7339,-1.8648,.2722;2.5478,1.1374,-.1898;-3.6204,.2962,.1038;.1009,1.2461,-.4547;3.5744,.0346,-.1154;-.4897,-2.236,1.7442;-5.8302,-.7456,.456;4.4258,-.2739,.909;-6.124,-1.5186,-.8279;5.2187,-1.4311,.6458;2.8785,2.2264,.7533;4.9536,-1.9872,-.572;-1.2497,-2.6915,-.2247;.2146,-1.7243,-.2475;2.5425,1.5921,-1.1845;1.1137,-.0307,.825;.1269,-3.1364,1.8114;-1.4353,-2.4295,2.2573;.0228,-1.4324,2.2826;-5.3914,1.2744,-.0433;-5.3605,-1.3948,1.1966;-6.7538,-.3611,.8932;4.4908,.3064,1.8208;-6.7887,-2.3607,-.6124;-6.6129,-.8767,-1.5666;-5.203,-1.9123,-1.2648;5.9531,-1.8281,1.3346;5.4013,-2.8592,-1.0275; 0.5264041 0.1234883 0.1099423 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= 574 RedAO= T EigKep= 1.62D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 4.34D-07 NBFU= 573 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= 587 586 587 587 587 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.06885193840 -1634.06885194 1 1.629315732679e+03 -7.567871590326e+03 2.441957004291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414858278 LenY= 1414503658 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11475 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 750000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 3.00D+02 9.92D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 8.30D+01 1.00D+00. 111 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 1.43D+00 8.43D-02. 111 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 7.74D-03 7.39D-03. 111 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 2.56D-05 4.12D-04. 96 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 5.38D-08 2.23D-05. 47 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 8.69D-11 8.56D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 1.35D-13 4.08D-08. 3 vectors produced by pass 8 Test12= 4.11D-14 1.00D-09 XBig12= 2.12D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.592 -1.112 320.406 11.808 -3.588 252.781 393.454 -0.614 383.410 15.069 -3.739 310.699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55633.700S 2024-09-19T16:38:59.000 -88.88823 -88.88227 -19.10642 -14.35707 -14.34951 -14.33043 -14.30828 -10.29802 -10.28231 -10.27697 -10.23051 -10.22727 -10.22379 -10.20806 -10.20673 -10.20650 -10.18863 -10.18433 -10.17592 -10.16125 -10.15742 -7.97434 -7.96852 -5.93722 -5.93349 -5.93173 -5.93037 -5.92820 -5.92355 -1.05798 -0.99544 -0.95802 -0.92986 -0.92582 -0.89441 -0.81538 -0.80090 -0.78682 -0.75972 -0.74833 -0.72225 -0.70826 -0.65705 -0.64338 -0.61385 -0.60768 -0.58499 -0.57808 -0.56450 -0.54028 -0.53237 -0.52762 -0.49984 -0.48793 -0.46016 -0.45810 -0.44543 -0.44098 -0.43679 -0.42997 -0.42451 -0.41906 -0.40688 -0.40574 -0.40033 -0.39197 -0.39107 -0.38667 -0.37592 -0.37201 -0.36192 -0.35644 -0.35375 -0.35249 -0.35013 -0.34402 -0.31196 -0.30080 -0.28973 -0.28403 -0.27445 -0.26716 -0.25007 -0.21628 -0.05133 -0.03985 -0.00966 -0.00722 -0.00179 0.00373 0.01098 0.01211 0.01854 0.02049 0.02202 0.02656 0.03163 0.03421 0.03629 0.03978 0.04308 0.04458 0.04654 0.05005 0.05498 0.05578 0.06422 0.06753 0.07056 0.07210 0.07851 0.07974 0.08276 0.08764 0.08794 0.08879 0.09119 0.09704 0.09746 0.10058 0.10538 0.11057 0.11353 0.11669 0.11928 0.12320 0.12523 0.13000 0.13425 0.13685 0.13968 0.14302 0.14753 0.15249 0.15502 0.15912 0.16099 0.16584 0.16818 0.17102 0.17220 0.17357 0.17889 0.18024 0.18493 0.18856 0.19009 0.19375 0.19606 0.19801 0.20318 0.20496 0.20754 0.21281 0.21362 0.21543 0.21719 0.21891 0.22590 0.22713 0.23185 0.23283 0.23541 0.23715 0.23909 0.24111 0.24167 0.24546 0.24699 0.25040 0.25700 0.26082 0.26223 0.26604 0.26799 0.27049 0.27211 0.27351 0.27887 0.27975 0.28331 0.28762 0.29160 0.29416 0.30075 0.30510 0.30731 0.30982 0.31512 0.32422 0.32557 0.32879 0.32988 0.33809 0.34065 0.34466 0.34873 0.35149 0.35920 0.36341 0.36758 0.37485 0.38157 0.38935 0.39106 0.39985 0.40057 0.40703 0.41130 0.42053 0.42813 0.43827 0.44399 0.44879 0.46004 0.46729 0.47131 0.47554 0.48256 0.49344 0.49501 0.50156 0.51154 0.51663 0.52875 0.55260 0.55882 0.56017 0.56969 0.57048 0.57935 0.58443 0.59327 0.59584 0.60420 0.61170 0.61491 0.62058 0.62595 0.62665 0.63056 0.63565 0.64756 0.65021 0.66501 0.66980 0.67470 0.67676 0.68591 0.68740 0.68978 0.69350 0.70124 0.70302 0.70879 0.71522 0.71727 0.72114 0.72677 0.73169 0.73423 0.74364 0.75115 0.75940 0.76652 0.77059 0.77774 0.78193 0.78523 0.78992 0.79248 0.80398 0.80564 0.82317 0.82441 0.83264 0.83798 0.84727 0.85881 0.86297 0.87062 0.87530 0.88369 0.88814 0.89518 0.90020 0.91051 0.91501 0.92476 0.92901 0.93373 0.93670 0.94410 0.95340 0.95651 0.96356 0.96699 0.96902 0.97782 0.98373 0.98747 1.00800 1.01968 1.02675 1.03449 1.04685 1.05694 1.06482 1.07071 1.08142 1.09003 1.09454 1.10875 1.12205 1.13326 1.14643 1.15354 1.18582 1.20560 1.21054 1.21882 1.23619 1.24867 1.25496 1.26484 1.27818 1.28890 1.29727 1.30652 1.30795 1.32937 1.33304 1.34714 1.36573 1.36998 1.38136 1.39254 1.40426 1.41529 1.42899 1.44294 1.47079 1.47766 1.48570 1.51527 1.53346 1.54320 1.54543 1.55231 1.55543 1.56032 1.56638 1.57650 1.57943 1.58405 1.59042 1.59988 1.60805 1.61328 1.61575 1.63752 1.64084 1.64625 1.65409 1.65937 1.66488 1.66950 1.68924 1.69450 1.70142 1.71410 1.71885 1.72557 1.73690 1.74720 1.75631 1.75715 1.76411 1.76821 1.77865 1.78395 1.79364 1.79557 1.80294 1.82864 1.83500 1.84623 1.84991 1.87172 1.88953 1.90040 1.90849 1.91999 1.93002 1.94055 1.94407 1.94923 1.96619 1.97788 1.99096 2.00023 2.02887 2.03416 2.04011 2.05840 2.07308 2.07506 2.08044 2.08692 2.10000 2.10416 2.11942 2.12112 2.12433 2.13772 2.14798 2.16267 2.17139 2.18626 2.20974 2.22426 2.23789 2.25073 2.26003 2.28456 2.32931 2.33125 2.33738 2.35358 2.38421 2.39624 2.39760 2.41647 2.43155 2.44496 2.46289 2.46492 2.47954 2.48546 2.49801 2.50869 2.51458 2.53787 2.56327 2.57850 2.58259 2.59980 2.60933 2.61911 2.62474 2.62712 2.63824 2.64000 2.65168 2.66527 2.67868 2.70079 2.70566 2.71495 2.72426 2.73261 2.73472 2.75589 2.76132 2.76880 2.78143 2.79520 2.79952 2.80941 2.82973 2.83907 2.84646 2.85367 2.86333 2.86595 2.87413 2.89033 2.90487 2.91632 2.92048 2.93149 2.94019 2.94408 2.96816 2.99285 3.00057 3.01683 3.02474 3.03951 3.08308 3.11177 3.12744 3.13910 3.16273 3.17176 3.19190 3.23089 3.25118 3.25576 3.26389 3.30401 3.32517 3.34282 3.35977 3.36122 3.38650 3.40789 3.52454 3.56142 3.57629 3.63127 3.65405 3.67440 3.73375 3.80921 3.81586 3.82085 3.82306 3.84338 3.86307 3.87029 3.93990 3.94648 3.97804 3.98675 4.01632 4.02917 4.04811 4.07005 4.19188 4.22381 4.22713 4.36326 4.41318 4.47908 4.60620 4.77584 4.83125 4.84447 4.98863 5.09334 5.18974 5.27664 5.77355 7.98146 7.99861 17.30728 17.30996 17.47686 17.51759 17.52444 17.55080 23.59897 23.67368 23.78960 23.81651 23.82549 23.87266 23.88253 23.90717 23.97240 23.99543 24.08097 24.11694 24.15578 24.31778 35.58501 35.60214 35.68103 35.87450 50.01770 189.14937 189.17206 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 S S O N N N N 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 -0.367878 0.001520 -0.421577 0.157777 0.024276 -0.171035 -0.352875 -1.215160 1.933890 -0.645484 -0.400692 0.147517 -0.420388 0.684840 -0.518351 -0.194285 -0.133573 -0.410792 -0.497340 -0.087725 -0.190273 0.177004 0.176086 0.260082 0.334916 0.158693 0.163235 0.147702 0.304577 0.171016 0.166873 0.177695 0.154410 0.150316 0.152721 0.171848 0.210433 -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 S S O N N N N C C C C C C C C C C C C C C -0.367878 0.001520 -0.421577 0.492693 0.024276 0.133542 -0.352875 -1.215160 1.933890 -0.292394 -0.140611 0.147517 -0.420388 0.684840 -0.048721 0.143604 0.044122 0.046654 -0.325491 -0.087725 0.020160 0.00000 -1.46015255e+00 -3.05948693e+00 2.58584599e-01 3.81591872e+02 -1.11219960e+00 3.20405545e+02 1.18081217e+01 -3.58817576e+00 2.52781353e+02 -0.0013 -0.0011 0.0021 6.9789 10.6665 15.5175 18.2681 19.8494 30.0913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5335 19.3714 30.0624 37.5476 53.0820 62.2656 74.9354 101.3576 113.0399 122.1108 132.4605 136.3627 187.9911 211.8862 219.1158 239.0780 245.8013 269.7380 273.5087 315.5663 324.7370 340.2811 360.0842 384.9086 401.9066 443.8446 475.1844 475.9836 499.2402 519.5528 568.6665 576.3019 605.1778 626.3888 633.5799 642.4728 711.7146 717.7429 737.5756 748.0033 752.9493 775.2029 814.6301 845.7515 850.0515 856.9288 881.7833 903.7228 926.8688 928.6017 932.9635 1011.8737 1050.0929 1062.2297 1065.8625 1080.4489 1101.0852 1103.5490 1107.4451 1140.2887 1150.7856 1167.8790 1236.6845 1262.2388 1271.7984 1288.8909 1325.0145 1329.7768 1345.1110 1360.8517 1366.2901 1383.4619 1386.9750 1405.9883 1411.8616 1472.3636 1474.9702 1477.7773 1481.8517 1488.2492 1490.0658 1501.5399 1515.1258 1531.8847 1551.1699 1566.7539 1579.8135 1625.6518 2349.5767 3023.1214 3025.0771 3048.8273 3063.2725 3068.3654 3083.2147 3087.2885 3093.7902 3097.2109 3110.0115 3116.1836 3197.4153 3209.7850 3237.5186 3612.1362 3624.1465 5.8903 5.1373 6.8066 5.2348 4.0652 4.1820 5.2241 6.5754 7.4709 3.0013 5.7944 4.5948 1.8305 3.8747 5.6527 1.3527 2.7421 4.0272 2.1287 6.9404 4.1147 4.9267 1.7126 3.3296 2.4604 7.3736 5.8732 3.5394 1.7434 2.9039 4.3074 3.3427 10.1692 7.5952 5.4045 5.4207 1.1691 5.8849 7.6229 3.0050 4.7043 4.6755 1.2080 3.3526 1.9006 1.3474 5.1314 2.3110 1.5268 5.0088 2.6010 3.6838 3.8251 1.9154 2.8018 1.7704 1.2904 1.9550 1.9839 2.5343 3.2280 1.9059 3.0523 1.4859 1.4215 1.7897 1.2088 1.9222 1.5672 2.6443 1.4676 1.3432 1.9732 1.2674 1.2449 1.0868 6.1214 1.0862 1.0394 1.1082 1.1705 1.2876 1.4079 1.6541 4.4422 3.5341 5.2888 6.0625 12.6744 1.0355 1.0352 1.0671 1.0618 1.0826 1.0980 1.1027 1.1031 1.1007 1.1001 1.1068 1.0909 1.0951 1.0997 1.0783 1.0780 0.0008 0.0011 0.0036 0.0043 0.0067 0.0096 0.0173 0.0398 0.0562 0.0264 0.0599 0.0503 0.0381 0.1025 0.1599 0.0456 0.0976 0.1726 0.0938 0.4072 0.2557 0.3361 0.1308 0.2906 0.2342 0.8558 0.7814 0.4725 0.2560 0.4618 0.8207 0.6541 2.1943 1.7558 1.2782 1.3183 0.3489 1.7862 2.4433 0.9906 1.5714 1.6554 0.4723 1.4129 0.8092 0.5829 2.3508 1.1120 0.7728 2.5447 1.3339 2.2223 2.4851 1.2734 1.8754 1.2177 0.9217 1.4027 1.4335 1.9415 2.5187 1.5316 2.7504 1.3949 1.3547 1.7517 1.2504 2.0026 1.6707 2.8853 1.6142 1.5147 2.2365 1.4761 1.4621 1.3882 7.8464 1.3976 1.3448 1.4462 1.5312 1.7104 1.9042 2.2871 6.2975 5.1113 7.7771 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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) 0 1-A -1634.0688519 3.126E-9 1.114E-5 0.2855552 0.3072501 -1633.7616019 -1633.7606577 -1633.837649 27.1841042,-9.1853438,-17.9987604,1.3476637,19.5426003,-2.90273 C01 [X(C14H16N4O1S2)] -1.4871486 1.4296786 2.7025506 -0.1307017 -0.0514234 -0.0825051 0.3504857 -0.1431243 -0.2856454 0.3403332 -0.3168717 -0.2795482 -0.0196067 -0.258987 0.0672189 -0.2486341 -0.1599465 0.1155708 0.0369211 0.0798792 -0.0010131 -1.1876842 0.2189053 0.1868712 0.1112675 -1.5440674 -0.7616046 0.2740002 -0.795947 -1.1172391 -2.2441337 -0.2973319 -0.2109794 -0.3485221 -0.5514767 -0.1352485 -0.6112105 -0.1929844 -0.8437417 -2.2866724 0.2936126 -0.0497419 -0.2355871 -0.5148192 -0.2892769 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Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.3059999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethaboxam CONF208 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 13.6000000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 595 A 574 A 574 912 595 84 84 1862.5659023019 37 37 37 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 -0.0369974838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.028263 0.000000 3.003879 4.895499 0.000000 3.991953 3.399894 2.269836 0.000000 2.604962 6.903056 4.650554 4.408220 0.000000 2.718280 8.973431 5.660840 6.167338 2.353543 0.000000 6.169050 5.139693 3.987702 3.423147 7.310523 8.585363 0.000000 2.585741 5.571921 3.662357 3.081197 1.371342 3.517696 6.159330 0.000000 1.772507 5.377440 2.363415 2.418909 2.328097 3.784403 5.227800 1.379026 0.000000 4.066726 4.837780 4.477004 3.160991 2.449140 4.794605 6.378856 1.503215 2.586075 0.000000 5.199738 2.821767 2.765219 1.458088 5.857736 7.549267 2.630014 4.526595 3.780966 4.471769 0.000000 1.764797 7.638624 4.486230 4.838662 1.317578 1.345900 7.414948 2.228467 2.460597 3.609686 6.232243 0.000000 2.761459 4.432864 1.238296 1.370544 3.761239 5.170877 4.027091 2.609587 1.462216 3.301982 2.463634 3.881015 0.000000 6.415750 1.746121 4.169874 2.444975 6.594014 8.544148 3.472476 5.225310 4.812982 4.724375 1.508513 7.202888 3.694346 0.000000 4.917954 5.400148 5.397288 3.725806 3.192158 5.401822 6.421629 2.527769 3.530324 1.537658 4.934246 4.347879 4.160414 5.013044 0.000000 4.101343 9.751454 6.939251 7.179787 2.885282 1.466424 9.779302 4.243522 4.874028 5.220971 8.611282 2.468311 6.322513 9.454200 5.692251 0.000000 7.416742 2.577132 5.332561 3.447266 7.424233 9.427936 3.645445 6.089060 5.802200 5.436878 2.593513 8.106505 4.782843 1.367306 5.358140 10.276875 0.000000 4.777929 9.881453 7.393588 7.688193 3.431913 2.499502 10.573540 4.703739 5.414905 5.512002 9.091822 3.229416 6.821397 9.847744 6.234985 1.527206 10.764010 0.000000 8.492430 2.574430 6.481346 4.544033 8.200606 10.345745 5.046869 6.884554 6.794451 5.980152 3.798615 9.022637 5.879731 2.330581 5.868640 11.071841 1.427243 11.438367 0.000000 5.627611 4.072575 3.261791 2.419377 6.596860 8.055796 1.152161 5.358221 4.474615 5.478917 1.478019 6.810502 3.183591 2.458180 5.677917 9.206621 2.944496 9.877678 4.343438 0.000000 8.423930 1.734934 6.406309 4.608286 8.035413 10.226402 5.770716 6.726473 6.702235 5.751183 3.962030 8.898583 5.832459 2.489730 5.920886 10.903671 2.325392 11.090439 1.364790 4.880292 0.000000 4.591690 5.363944 5.261909 4.133837 2.576098 4.854816 7.432244 2.104702 3.331035 1.093823 5.392925 3.828107 4.169196 5.542212 2.159168 5.023057 6.272335 5.049509 6.647390 6.494945 6.252868 0.000000 4.438520 3.760593 4.102053 2.564855 3.333464 5.613972 5.870980 2.144058 2.755057 1.090666 3.692752 4.348902 2.979770 3.794625 2.173672 6.163835 4.601651 6.368410 5.091678 4.868782 4.757382 1.755131 0.000000 5.237463 2.956980 2.433349 2.066894 6.178428 7.722421 3.116488 4.887456 3.991151 4.980651 1.093675 6.428104 2.571733 2.152535 5.694341 8.846380 3.378104 9.214720 4.433019 2.066463 4.358904 5.800996 4.158735 0.000000 4.266563 3.617083 3.156367 1.010202 4.177322 6.111016 3.753508 2.870404 2.609141 2.661420 2.109785 4.799865 2.072167 2.635092 2.877295 6.990343 3.322127 7.571607 4.341051 2.866016 4.530436 3.710472 2.196954 2.951802 0.000000 5.946145 5.255150 6.163395 4.284396 4.142353 6.391347 6.898535 3.469461 4.468826 2.174275 5.303916 5.361082 4.933842 5.064904 1.093417 6.560538 5.242983 6.975431 5.494882 6.119637 5.504434 2.497818 2.498215 6.096661 3.404703 0.000000 4.998117 6.483180 6.028246 4.595716 2.962534 4.949170 7.179956 2.785940 3.924227 2.179804 5.880141 4.103884 4.819221 6.066138 1.093050 5.039434 6.388787 5.686129 6.918785 6.522805 7.001329 2.502730 3.081144 6.621288 3.781870 1.771695 0.000000 4.845075 5.256711 5.043183 3.250203 3.635647 5.684325 5.520393 2.813515 3.440727 2.191201 4.369459 4.583414 3.830538 4.529476 1.094642 6.169711 4.755577 6.889453 5.447688 4.886681 5.724512 3.080812 2.554054 5.245626 2.297617 1.771061 1.766566 0.000000 2.814252 9.528345 5.793145 6.631572 3.235156 1.010092 8.826835 4.252353 4.241309 5.625439 7.941711 2.028501 5.507704 9.051356 6.288400 2.126523 9.984067 2.992161 10.971283 8.362479 10.859864 5.737119 6.360865 8.021822 6.691263 7.303874 5.887469 6.484514 0.000000 4.392967 9.467059 7.066773 6.963553 2.639333 2.080993 9.583541 3.980760 4.830445 4.741319 8.418740 2.661118 6.287103 9.143093 4.973081 1.091174 9.854468 2.167214 10.593599 9.010513 10.481382 4.538687 5.768483 8.777702 6.626713 5.789846 4.195573 5.491798 2.943301 0.000000 4.768755 10.764197 7.717117 8.064574 3.879197 2.062823 10.464029 5.217823 5.743744 6.235836 9.483606 3.297498 7.168467 10.384878 6.593799 1.091772 11.179994 2.167672 12.022826 9.974735 11.910309 6.080757 7.191554 9.723859 7.874724 7.475944 5.867362 6.999988 2.325552 1.761264 0.000000 7.552912 3.623920 5.558078 3.739861 7.683390 9.575565 3.110234 6.395039 6.040869 5.866072 2.916938 8.291015 5.033191 2.159287 5.592443 10.463925 1.082756 11.091450 2.220211 2.724991 3.346715 6.791620 5.165993 3.805353 3.537021 5.558505 6.541735 4.816659 10.102982 10.016592 11.302587 0.000000 5.819347 10.625377 8.415125 8.560006 4.228920 3.433368 11.489583 5.513249 6.357536 6.139099 9.979288 4.196421 7.778202 10.647932 6.726550 2.160760 11.508044 1.094293 12.108930 10.787053 11.748344 5.562369 7.041649 10.150046 8.363172 7.369015 6.074479 7.459138 3.935761 2.499038 2.503284 11.843236 0.000000 4.908416 10.346843 7.532646 8.126360 4.101951 2.774510 10.934585 5.294386 5.789982 6.238572 9.480053 3.622260 7.128653 10.330439 7.092444 2.172728 11.328990 1.093985 12.049502 10.251701 11.662234 5.818768 7.005269 9.490146 8.132396 7.870372 6.621295 7.691363 2.905098 3.077701 2.517193 11.669102 1.773046 0.000000 4.532822 8.971448 6.850458 7.018451 2.940096 2.782851 10.081243 4.062880 4.869573 4.726222 8.398319 3.042178 6.225992 9.063914 5.601278 2.171610 10.006215 1.092692 10.606373 9.301156 10.180522 4.161426 5.515533 8.501772 6.914353 6.274550 5.183521 6.334275 3.417932 2.520129 3.077041 10.412232 1.772336 1.775203 0.000000 9.413037 3.619740 7.477913 5.490808 9.022366 11.187432 5.669416 7.741237 7.716270 6.770984 4.765892 9.883261 6.848389 3.351133 6.468669 11.865480 2.220109 12.273000 1.082244 5.121465 2.158559 7.420071 5.953447 5.447469 5.187461 5.990272 7.469975 6.018622 11.841456 11.322663 12.798893 2.632562 12.900670 12.931596 11.455228 0.000000 9.249958 2.455951 7.307763 5.557183 8.695930 10.933767 6.843388 7.433436 7.519125 6.349778 4.981733 9.624358 6.728808 3.541753 6.540288 11.524600 3.374205 11.604721 2.207408 5.949727 1.080846 6.701447 5.366437 5.292599 5.460415 5.996332 7.596948 6.474678 11.599047 11.086359 12.556972 4.354616 12.207304 12.188680 10.649207 2.635705 0.000000 C14H16N4OS2 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6211,1.6897,-.3131;3.7305,-1.1047,-1.4294;.2103,2.2835,-1.122;1.2071,.6209,.0587;-2.9513,-.8248,.2816;-4.9538,.4113,.2463;3.1115,3.0751,1.4968;-1.6009,-.6458,.1237;-1.2001,.6388,-.1778;-.7339,-1.8648,.2722;2.5478,1.1374,-.1898;-3.6204,.2962,.1038;.1009,1.2461,-.4547;3.5744,.0346,-.1154;-.4897,-2.236,1.7442;-5.8302,-.7456,.456;4.4258,-.2739,.909;-6.124,-1.5186,-.8279;5.2187,-1.4311,.6458;2.8785,2.2264,.7533;4.9536,-1.9872,-.572;-1.2497,-2.6915,-.2247;.2146,-1.7243,-.2475;2.5425,1.5921,-1.1845;1.1137,-.0307,.825;.1269,-3.1364,1.8114;-1.4353,-2.4295,2.2573;.0228,-1.4324,2.2826;-5.3914,1.2744,-.0433;-5.3605,-1.3948,1.1966;-6.7538,-.3611,.8932;4.4908,.3064,1.8208;-6.7887,-2.3607,-.6124;-6.6129,-.8767,-1.5666;-5.203,-1.9123,-1.2648;5.9531,-1.8281,1.3346;5.4013,-2.8592,-1.0275; 0.5264041 0.1234883 0.1099423 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= 574 RedAO= T EigKep= 1.62D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 4.34D-07 NBFU= 573 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= 586 586 586 586 586 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.06885193847 -1634.06885194 1 1.629315733396e+03 -7.567871590030e+03 2.441957003278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414858278 LenY= 1414503658 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. PT578.200S 2024-09-19T16:40:17.000 -88.88823 -88.88227 -19.10642 -14.35707 -14.34951 -14.33043 -14.30828 -10.29802 -10.28231 -10.27697 -10.23051 -10.22727 -10.22379 -10.20806 -10.20673 -10.20650 -10.18863 -10.18433 -10.17592 -10.16125 -10.15742 -7.97434 -7.96852 -5.93722 -5.93349 -5.93173 -5.93037 -5.92820 -5.92355 -1.05798 -0.99544 -0.95802 -0.92986 -0.92582 -0.89441 -0.81538 -0.80090 -0.78682 -0.75972 -0.74833 -0.72225 -0.70826 -0.65705 -0.64338 -0.61385 -0.60768 -0.58499 -0.57808 -0.56450 -0.54028 -0.53237 -0.52762 -0.49984 -0.48793 -0.46016 -0.45810 -0.44543 -0.44098 -0.43679 -0.42997 -0.42451 -0.41906 -0.40688 -0.40574 -0.40033 -0.39197 -0.39107 -0.38667 -0.37592 -0.37201 -0.36192 -0.35644 -0.35375 -0.35249 -0.35013 -0.34402 -0.31196 -0.30080 -0.28973 -0.28403 -0.27445 -0.26716 -0.25007 -0.21628 -0.05133 -0.03985 -0.00966 -0.00722 -0.00179 0.00373 0.01098 0.01211 0.01854 0.02049 0.02202 0.02656 0.03163 0.03421 0.03629 0.03978 0.04308 0.04458 0.04654 0.05005 0.05498 0.05578 0.06422 0.06753 0.07056 0.07210 0.07851 0.07974 0.08276 0.08764 0.08794 0.08879 0.09119 0.09704 0.09746 0.10058 0.10538 0.11057 0.11353 0.11669 0.11928 0.12320 0.12523 0.13000 0.13425 0.13685 0.13968 0.14302 0.14753 0.15249 0.15502 0.15912 0.16099 0.16584 0.16818 0.17102 0.17220 0.17357 0.17889 0.18024 0.18493 0.18856 0.19009 0.19375 0.19606 0.19801 0.20318 0.20496 0.20754 0.21281 0.21362 0.21543 0.21719 0.21891 0.22590 0.22713 0.23185 0.23283 0.23541 0.23715 0.23909 0.24111 0.24167 0.24546 0.24699 0.25040 0.25700 0.26082 0.26223 0.26604 0.26799 0.27049 0.27211 0.27351 0.27887 0.27975 0.28331 0.28762 0.29160 0.29416 0.30075 0.30510 0.30731 0.30982 0.31512 0.32422 0.32557 0.32879 0.32988 0.33809 0.34065 0.34466 0.34873 0.35149 0.35920 0.36341 0.36758 0.37485 0.38157 0.38935 0.39106 0.39985 0.40057 0.40703 0.41130 0.42053 0.42813 0.43827 0.44399 0.44879 0.46004 0.46729 0.47131 0.47554 0.48256 0.49344 0.49501 0.50156 0.51154 0.51663 0.52875 0.55260 0.55882 0.56017 0.56969 0.57048 0.57935 0.58443 0.59327 0.59584 0.60420 0.61170 0.61491 0.62058 0.62595 0.62665 0.63056 0.63565 0.64756 0.65021 0.66501 0.66980 0.67470 0.67676 0.68591 0.68740 0.68978 0.69350 0.70124 0.70302 0.70879 0.71522 0.71727 0.72114 0.72677 0.73169 0.73423 0.74364 0.75115 0.75940 0.76652 0.77059 0.77774 0.78193 0.78523 0.78992 0.79248 0.80398 0.80564 0.82317 0.82441 0.83264 0.83798 0.84727 0.85881 0.86297 0.87062 0.87530 0.88369 0.88814 0.89518 0.90020 0.91051 0.91501 0.92476 0.92901 0.93373 0.93670 0.94410 0.95340 0.95651 0.96356 0.96699 0.96902 0.97782 0.98373 0.98747 1.00800 1.01968 1.02675 1.03449 1.04685 1.05694 1.06482 1.07071 1.08142 1.09003 1.09454 1.10875 1.12205 1.13326 1.14643 1.15354 1.18582 1.20560 1.21054 1.21882 1.23619 1.24867 1.25496 1.26484 1.27818 1.28890 1.29727 1.30652 1.30795 1.32937 1.33304 1.34714 1.36573 1.36998 1.38136 1.39254 1.40426 1.41529 1.42899 1.44294 1.47079 1.47766 1.48570 1.51527 1.53346 1.54320 1.54543 1.55231 1.55543 1.56032 1.56638 1.57650 1.57943 1.58405 1.59042 1.59988 1.60805 1.61328 1.61575 1.63752 1.64084 1.64625 1.65409 1.65937 1.66488 1.66950 1.68924 1.69450 1.70142 1.71410 1.71885 1.72557 1.73690 1.74720 1.75631 1.75715 1.76411 1.76821 1.77865 1.78395 1.79364 1.79557 1.80294 1.82864 1.83500 1.84623 1.84991 1.87172 1.88953 1.90040 1.90849 1.91999 1.93002 1.94055 1.94407 1.94923 1.96619 1.97788 1.99096 2.00023 2.02887 2.03416 2.04011 2.05840 2.07308 2.07506 2.08044 2.08692 2.10000 2.10416 2.11942 2.12112 2.12433 2.13772 2.14798 2.16267 2.17139 2.18626 2.20974 2.22426 2.23789 2.25073 2.26003 2.28456 2.32931 2.33125 2.33738 2.35358 2.38421 2.39624 2.39760 2.41647 2.43155 2.44496 2.46289 2.46492 2.47954 2.48546 2.49801 2.50869 2.51458 2.53787 2.56327 2.57850 2.58259 2.59980 2.60933 2.61911 2.62474 2.62712 2.63824 2.64000 2.65168 2.66527 2.67868 2.70079 2.70566 2.71495 2.72426 2.73261 2.73472 2.75589 2.76132 2.76880 2.78143 2.79520 2.79952 2.80941 2.82973 2.83907 2.84646 2.85367 2.86333 2.86595 2.87413 2.89033 2.90487 2.91632 2.92048 2.93149 2.94019 2.94408 2.96816 2.99285 3.00057 3.01683 3.02474 3.03951 3.08308 3.11177 3.12744 3.13910 3.16273 3.17176 3.19190 3.23089 3.25118 3.25576 3.26389 3.30401 3.32517 3.34282 3.35977 3.36122 3.38650 3.40789 3.52454 3.56142 3.57629 3.63127 3.65405 3.67440 3.73375 3.80921 3.81586 3.82085 3.82306 3.84338 3.86307 3.87029 3.93990 3.94648 3.97804 3.98675 4.01632 4.02917 4.04811 4.07005 4.19188 4.22381 4.22713 4.36326 4.41318 4.47908 4.60620 4.77584 4.83125 4.84447 4.98863 5.09334 5.18974 5.27664 5.77355 7.98146 7.99861 17.30728 17.30996 17.47686 17.51759 17.52444 17.55080 23.59897 23.67368 23.78960 23.81651 23.82549 23.87266 23.88253 23.90717 23.97240 23.99543 24.08097 24.11694 24.15578 24.31778 35.58501 35.60214 35.68103 35.87450 50.01770 189.14937 189.17206 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 S S O N N N N 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 -0.367878 0.001520 -0.421577 0.157777 0.024276 -0.171035 -0.352874 -1.215160 1.933890 -0.645484 -0.400692 0.147517 -0.420388 0.684840 -0.518351 -0.194286 -0.133573 -0.410792 -0.497339 -0.087726 -0.190273 0.177004 0.176086 0.260082 0.334916 0.158693 0.163235 0.147702 0.304577 0.171016 0.166873 0.177695 0.154410 0.150316 0.152721 0.171848 0.210433 -0.00000 -3.7113 -7.7764 0.6573 8.6417 -93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048 38.3936 -26.2012 -12.1924 -23.9148 -3.2332 -3.2048 -233.8029 -96.4183 -4.8128 -39.2812 -59.8410 -5.9892 -1.8238 -25.9001 -24.1237 -19.6638 -8492.4264 -2332.8043 -808.8103 -563.2840 15.4610 -277.4182 -60.8188 -23.2933 -24.9547 -2025.7787 -1869.3903 -547.6788 -96.4913 -132.7327 -64.3215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction ethaboxamCONF208 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1634.0688519 RMSD=4.619e-09 Dipole=-1.4871493,1.4296788,2.7025488 Quadrupole=27.1840952,-9.1853408,-17.9987544,1.3476642,19.5425831,-2.9027345 PG=C01 [X(C14H16N4O1S2)] 0 -2.6382699444 -0.6319542282 -1.5713878365 0 3.5410166278 -1.1629594559 1.7348077631 0 0.1224489563 -1.80780972 -1.7095321659 0 1.1878406173 -0.1946836485 -0.5200279087 0 -2.9609670943 0.834493509 0.5572796389 0 -4.9363452472 0.5154226538 -0.681767508 0 3.2537351697 0.1383989564 -3.2290998276 0 -1.6263651048 0.5228948888 0.50909936 0 -1.2301371507 -0.2414294121 -0.5681766632 0 -0.7719055564 1.0264653152 1.6386879841 0 2.5109898544 -0.7090758843 -0.8527397941 0 -3.6226558208 0.3232822535 -0.460975582 0 0.0526547493 -0.8113172335 -0.9777483207 0 3.5200996948 -0.3275388724 0.2016498124 0 -0.4075936967 2.5121353628 1.4823082724 0 -5.8119873765 1.1847518603 0.285521386 0 4.4515133826 0.673023598 0.1721902232 0 -6.229917383 0.2818592999 1.4441748048 0 5.1976024304 0.7762932852 1.3845056004 0 2.9418201056 -0.2382475404 -2.1858735894 0 4.8178188777 -0.1435801194 2.3184487546 0 -1.3436965683 0.8932269411 2.5615917427 0 0.13036546 0.4211862667 1.7340639348 0 2.4275964065 -1.796812099 -0.9301983825 0 1.1494976312 0.7568819212 -0.1830387814 0 0.1961945717 2.8462766221 2.3304536502 0 -1.3083818974 3.1297580456 1.4389436433 0 0.1640769194 2.6924341155 0.5663790421 0 -5.3817662119 -0.0263433329 -1.4086623928 0 -5.291521631 2.0693371539 0.6560412433 0 -6.6870754986 1.5260791584 -0.2709705502 0 4.6058680961 1.3139086053 -0.6867638834 0 -6.8885443789 0.8296804438 2.1250408552 0 -6.7694940319 -0.596931304 1.0789537139 0 -5.3576222087 -0.0557572554 2.0090578306 0 5.9816460339 1.503791939 1.5496530606 0 5.208529366 -0.2943330035 3.3148659087 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6383,-.632,-1.5714;3.541,-1.163,1.7348;.1224,-1.8078,-1.7095;1.1878,-.1947,-.52;-2.961,.8345,.5573;-4.9363,.5154,-.6818;3.2537,.1384,-3.2291;-1.6264,.5229,.5091;-1.2301,-.2414,-.5682;-.7719,1.0265,1.6387;2.511,-.7091,-.8527;-3.6227,.3233,-.461;.0527,-.8113,-.9777;3.5201,-.3275,.2016;-.4076,2.5121,1.4823;-5.812,1.1848,.2855;4.4515,.673,.1722;-6.2299,.2819,1.4442;5.1976,.7763,1.3845;2.9418,-.2382,-2.1859;4.8178,-.1436,2.3184;-1.3437,.8932,2.5616;.1304,.4212,1.7341;2.4276,-1.7968,-.9302;1.1495,.7569,-.183;.1962,2.8463,2.3305;-1.3084,3.1298,1.4389;.1641,2.6924,.5664;-5.3818,-.0263,-1.4087;-5.2915,2.0693,.656;-6.6871,1.5261,-.271;4.6059,1.3139,-.6868;-6.8885,.8297,2.125;-6.7695,-.5969,1.079;-5.3576,-.0558,2.0091;5.9816,1.5038,1.5497;5.2085,-.2943,3.3149; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ethaboxam CONF208 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 13.6000000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 595 A 574 A 574 912 595 84 84 1862.5659023019 37 37 37 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 -0.0369974838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.028263 0.000000 3.003879 4.895499 0.000000 3.991953 3.399894 2.269836 0.000000 2.604962 6.903056 4.650554 4.408220 0.000000 2.718280 8.973431 5.660840 6.167338 2.353543 0.000000 6.169050 5.139693 3.987702 3.423147 7.310523 8.585363 0.000000 2.585741 5.571921 3.662357 3.081197 1.371342 3.517696 6.159330 0.000000 1.772507 5.377440 2.363415 2.418909 2.328097 3.784403 5.227800 1.379026 0.000000 4.066726 4.837780 4.477004 3.160991 2.449140 4.794605 6.378856 1.503215 2.586075 0.000000 5.199738 2.821767 2.765219 1.458088 5.857736 7.549267 2.630014 4.526595 3.780966 4.471769 0.000000 1.764797 7.638624 4.486230 4.838662 1.317578 1.345900 7.414948 2.228467 2.460597 3.609686 6.232243 0.000000 2.761459 4.432864 1.238296 1.370544 3.761239 5.170877 4.027091 2.609587 1.462216 3.301982 2.463634 3.881015 0.000000 6.415750 1.746121 4.169874 2.444975 6.594014 8.544148 3.472476 5.225310 4.812982 4.724375 1.508513 7.202888 3.694346 0.000000 4.917954 5.400148 5.397288 3.725806 3.192158 5.401822 6.421629 2.527769 3.530324 1.537658 4.934246 4.347879 4.160414 5.013044 0.000000 4.101343 9.751454 6.939251 7.179787 2.885282 1.466424 9.779302 4.243522 4.874028 5.220971 8.611282 2.468311 6.322513 9.454200 5.692251 0.000000 7.416742 2.577132 5.332561 3.447266 7.424233 9.427936 3.645445 6.089060 5.802200 5.436878 2.593513 8.106505 4.782843 1.367306 5.358140 10.276875 0.000000 4.777929 9.881453 7.393588 7.688193 3.431913 2.499502 10.573540 4.703739 5.414905 5.512002 9.091822 3.229416 6.821397 9.847744 6.234985 1.527206 10.764010 0.000000 8.492430 2.574430 6.481346 4.544033 8.200606 10.345745 5.046869 6.884554 6.794451 5.980152 3.798615 9.022637 5.879731 2.330581 5.868640 11.071841 1.427243 11.438367 0.000000 5.627611 4.072575 3.261791 2.419377 6.596860 8.055796 1.152161 5.358221 4.474615 5.478917 1.478019 6.810502 3.183591 2.458180 5.677917 9.206621 2.944496 9.877678 4.343438 0.000000 8.423930 1.734934 6.406309 4.608286 8.035413 10.226402 5.770716 6.726473 6.702235 5.751183 3.962030 8.898583 5.832459 2.489730 5.920886 10.903671 2.325392 11.090439 1.364790 4.880292 0.000000 4.591690 5.363944 5.261909 4.133837 2.576098 4.854816 7.432244 2.104702 3.331035 1.093823 5.392925 3.828107 4.169196 5.542212 2.159168 5.023057 6.272335 5.049509 6.647390 6.494945 6.252868 0.000000 4.438520 3.760593 4.102053 2.564855 3.333464 5.613972 5.870980 2.144058 2.755057 1.090666 3.692752 4.348902 2.979770 3.794625 2.173672 6.163835 4.601651 6.368410 5.091678 4.868782 4.757382 1.755131 0.000000 5.237463 2.956980 2.433349 2.066894 6.178428 7.722421 3.116488 4.887456 3.991151 4.980651 1.093675 6.428104 2.571733 2.152535 5.694341 8.846380 3.378104 9.214720 4.433019 2.066463 4.358904 5.800996 4.158735 0.000000 4.266563 3.617083 3.156367 1.010202 4.177322 6.111016 3.753508 2.870404 2.609141 2.661420 2.109785 4.799865 2.072167 2.635092 2.877295 6.990343 3.322127 7.571607 4.341051 2.866016 4.530436 3.710472 2.196954 2.951802 0.000000 5.946145 5.255150 6.163395 4.284396 4.142353 6.391347 6.898535 3.469461 4.468826 2.174275 5.303916 5.361082 4.933842 5.064904 1.093417 6.560538 5.242983 6.975431 5.494882 6.119637 5.504434 2.497818 2.498215 6.096661 3.404703 0.000000 4.998117 6.483180 6.028246 4.595716 2.962534 4.949170 7.179956 2.785940 3.924227 2.179804 5.880141 4.103884 4.819221 6.066138 1.093050 5.039434 6.388787 5.686129 6.918785 6.522805 7.001329 2.502730 3.081144 6.621288 3.781870 1.771695 0.000000 4.845075 5.256711 5.043183 3.250203 3.635647 5.684325 5.520393 2.813515 3.440727 2.191201 4.369459 4.583414 3.830538 4.529476 1.094642 6.169711 4.755577 6.889453 5.447688 4.886681 5.724512 3.080812 2.554054 5.245626 2.297617 1.771061 1.766566 0.000000 2.814252 9.528345 5.793145 6.631572 3.235156 1.010092 8.826835 4.252353 4.241309 5.625439 7.941711 2.028501 5.507704 9.051356 6.288400 2.126523 9.984067 2.992161 10.971283 8.362479 10.859864 5.737119 6.360865 8.021822 6.691263 7.303874 5.887469 6.484514 0.000000 4.392967 9.467059 7.066773 6.963553 2.639333 2.080993 9.583541 3.980760 4.830445 4.741319 8.418740 2.661118 6.287103 9.143093 4.973081 1.091174 9.854468 2.167214 10.593599 9.010513 10.481382 4.538687 5.768483 8.777702 6.626713 5.789846 4.195573 5.491798 2.943301 0.000000 4.768755 10.764197 7.717117 8.064574 3.879197 2.062823 10.464029 5.217823 5.743744 6.235836 9.483606 3.297498 7.168467 10.384878 6.593799 1.091772 11.179994 2.167672 12.022826 9.974735 11.910309 6.080757 7.191554 9.723859 7.874724 7.475944 5.867362 6.999988 2.325552 1.761264 0.000000 7.552912 3.623920 5.558078 3.739861 7.683390 9.575565 3.110234 6.395039 6.040869 5.866072 2.916938 8.291015 5.033191 2.159287 5.592443 10.463925 1.082756 11.091450 2.220211 2.724991 3.346715 6.791620 5.165993 3.805353 3.537021 5.558505 6.541735 4.816659 10.102982 10.016592 11.302587 0.000000 5.819347 10.625377 8.415125 8.560006 4.228920 3.433368 11.489583 5.513249 6.357536 6.139099 9.979288 4.196421 7.778202 10.647932 6.726550 2.160760 11.508044 1.094293 12.108930 10.787053 11.748344 5.562369 7.041649 10.150046 8.363172 7.369015 6.074479 7.459138 3.935761 2.499038 2.503284 11.843236 0.000000 4.908416 10.346843 7.532646 8.126360 4.101951 2.774510 10.934585 5.294386 5.789982 6.238572 9.480053 3.622260 7.128653 10.330439 7.092444 2.172728 11.328990 1.093985 12.049502 10.251701 11.662234 5.818768 7.005269 9.490146 8.132396 7.870372 6.621295 7.691363 2.905098 3.077701 2.517193 11.669102 1.773046 0.000000 4.532822 8.971448 6.850458 7.018451 2.940096 2.782851 10.081243 4.062880 4.869573 4.726222 8.398319 3.042178 6.225992 9.063914 5.601278 2.171610 10.006215 1.092692 10.606373 9.301156 10.180522 4.161426 5.515533 8.501772 6.914353 6.274550 5.183521 6.334275 3.417932 2.520129 3.077041 10.412232 1.772336 1.775203 0.000000 9.413037 3.619740 7.477913 5.490808 9.022366 11.187432 5.669416 7.741237 7.716270 6.770984 4.765892 9.883261 6.848389 3.351133 6.468669 11.865480 2.220109 12.273000 1.082244 5.121465 2.158559 7.420071 5.953447 5.447469 5.187461 5.990272 7.469975 6.018622 11.841456 11.322663 12.798893 2.632562 12.900670 12.931596 11.455228 0.000000 9.249958 2.455951 7.307763 5.557183 8.695930 10.933767 6.843388 7.433436 7.519125 6.349778 4.981733 9.624358 6.728808 3.541753 6.540288 11.524600 3.374205 11.604721 2.207408 5.949727 1.080846 6.701447 5.366437 5.292599 5.460415 5.996332 7.596948 6.474678 11.599047 11.086359 12.556972 4.354616 12.207304 12.188680 10.649207 2.635705 0.000000 C14H16N4OS2 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 0 304.3059999999998 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0.5264041 0.1234883 0.1099423 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= 574 RedAO= T EigKep= 1.62D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 4.34D-07 NBFU= 573 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= 586 586 586 586 586 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.06885193846 -1634.06885194 1 1.629315733396e+03 -7.567871590030e+03 2.441957003278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414858278 LenY= 1414503658 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 3.9801 311.51 0.4315 0.000 84 85 0.68932 -1633.92258766 2 Singlet-A 4.3258 286.61 0.0120 0.000 84 86 0.68300 84 87 0.14111 3 Singlet-A 4.6204 268.34 0.0507 0.000 84 86 -0.16835 84 87 0.59744 84 88 -0.26254 84 90 0.11326 4 Singlet-A 4.6887 264.43 0.0025 0.000 80 85 -0.10756 81 85 -0.39358 83 85 0.55607 5 Singlet-A 5.0579 245.13 0.0123 0.000 80 85 0.12171 81 85 0.53904 83 85 0.41188 6 Singlet-A 5.0723 244.44 0.0050 0.000 84 87 0.23929 84 88 0.49540 84 89 -0.37958 84 91 0.14898 7 Singlet-A 5.2398 236.62 0.1954 0.000 83 86 0.67659 8 Singlet-A 5.2515 236.09 0.0038 0.000 84 87 0.12629 84 88 0.40297 84 89 0.50009 84 90 0.18203 84 91 -0.15278 9 Singlet-A 5.3520 231.66 0.0033 0.000 80 85 -0.21733 84 87 -0.13199 84 89 -0.12764 84 90 0.54670 84 91 0.20793 84 92 0.17805 84 93 0.13291 10 Singlet-A 5.3606 231.29 0.0055 0.000 82 85 0.69799 PT24481.800S 2024-09-19T18:08:18.000 -88.88823 -88.88227 -19.10642 -14.35707 -14.34951 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0.09704 0.09746 0.10058 0.10538 0.11057 0.11353 0.11669 0.11928 0.12320 0.12523 0.13000 0.13425 0.13685 0.13968 0.14302 0.14753 0.15249 0.15502 0.15912 0.16099 0.16584 0.16818 0.17102 0.17220 0.17357 0.17889 0.18024 0.18493 0.18856 0.19009 0.19375 0.19606 0.19801 0.20318 0.20496 0.20754 0.21281 0.21362 0.21543 0.21719 0.21891 0.22590 0.22713 0.23185 0.23283 0.23541 0.23715 0.23909 0.24111 0.24167 0.24546 0.24699 0.25040 0.25700 0.26082 0.26223 0.26604 0.26799 0.27049 0.27211 0.27351 0.27887 0.27975 0.28331 0.28762 0.29160 0.29416 0.30075 0.30510 0.30731 0.30982 0.31512 0.32422 0.32557 0.32879 0.32988 0.33809 0.34065 0.34466 0.34873 0.35149 0.35920 0.36341 0.36758 0.37485 0.38157 0.38935 0.39106 0.39985 0.40057 0.40703 0.41130 0.42053 0.42813 0.43827 0.44399 0.44879 0.46004 0.46729 0.47131 0.47554 0.48256 0.49344 0.49501 0.50156 0.51154 0.51663 0.52875 0.55260 0.55882 0.56017 0.56969 0.57048 0.57935 0.58443 0.59327 0.59584 0.60420 0.61170 0.61491 0.62058 0.62595 0.62665 0.63056 0.63565 0.64756 0.65021 0.66501 0.66980 0.67470 0.67676 0.68591 0.68740 0.68978 0.69350 0.70124 0.70302 0.70879 0.71522 0.71727 0.72114 0.72677 0.73169 0.73423 0.74364 0.75115 0.75940 0.76652 0.77059 0.77774 0.78193 0.78523 0.78992 0.79248 0.80398 0.80564 0.82317 0.82441 0.83264 0.83798 0.84727 0.85881 0.86297 0.87062 0.87530 0.88369 0.88814 0.89518 0.90020 0.91051 0.91501 0.92476 0.92901 0.93373 0.93670 0.94410 0.95340 0.95651 0.96356 0.96699 0.96902 0.97782 0.98373 0.98747 1.00800 1.01968 1.02675 1.03449 1.04685 1.05694 1.06482 1.07071 1.08142 1.09003 1.09454 1.10875 1.12205 1.13326 1.14643 1.15354 1.18582 1.20560 1.21054 1.21882 1.23619 1.24867 1.25496 1.26484 1.27818 1.28890 1.29727 1.30652 1.30795 1.32937 1.33304 1.34714 1.36573 1.36998 1.38136 1.39254 1.40426 1.41529 1.42899 1.44294 1.47079 1.47766 1.48570 1.51527 1.53346 1.54320 1.54543 1.55231 1.55543 1.56032 1.56638 1.57650 1.57943 1.58405 1.59042 1.59988 1.60805 1.61328 1.61575 1.63752 1.64084 1.64625 1.65409 1.65937 1.66488 1.66950 1.68924 1.69450 1.70142 1.71410 1.71885 1.72557 1.73690 1.74720 1.75631 1.75715 1.76411 1.76821 1.77865 1.78395 1.79364 1.79557 1.80294 1.82864 1.83500 1.84623 1.84991 1.87172 1.88953 1.90040 1.90849 1.91999 1.93002 1.94055 1.94407 1.94923 1.96619 1.97788 1.99096 2.00023 2.02887 2.03416 2.04011 2.05840 2.07308 2.07506 2.08044 2.08692 2.10000 2.10416 2.11942 2.12112 2.12433 2.13772 2.14798 2.16267 2.17139 2.18626 2.20974 2.22426 2.23789 2.25073 2.26003 2.28456 2.32931 2.33125 2.33738 2.35358 2.38421 2.39624 2.39760 2.41647 2.43155 2.44496 2.46289 2.46492 2.47954 2.48546 2.49801 2.50869 2.51458 2.53787 2.56327 2.57850 2.58259 2.59980 2.60933 2.61911 2.62474 2.62712 2.63824 2.64000 2.65168 2.66527 2.67868 2.70079 2.70566 2.71495 2.72426 2.73261 2.73472 2.75589 2.76132 2.76880 2.78143 2.79520 2.79952 2.80941 2.82973 2.83907 2.84646 2.85367 2.86333 2.86595 2.87413 2.89033 2.90487 2.91632 2.92048 2.93149 2.94019 2.94408 2.96816 2.99285 3.00057 3.01683 3.02474 3.03951 3.08308 3.11177 3.12744 3.13910 3.16273 3.17176 3.19190 3.23089 3.25118 3.25576 3.26389 3.30401 3.32517 3.34282 3.35977 3.36122 3.38650 3.40789 3.52454 3.56142 3.57629 3.63127 3.65405 3.67440 3.73375 3.80921 3.81586 3.82085 3.82306 3.84338 3.86307 3.87029 3.93990 3.94648 3.97804 3.98675 4.01632 4.02917 4.04811 4.07005 4.19188 4.22381 4.22713 4.36326 4.41318 4.47908 4.60620 4.77584 4.83125 4.84447 4.98863 5.09334 5.18974 5.27664 5.77355 7.98146 7.99861 17.30728 17.30996 17.47686 17.51759 17.52444 17.55080 23.59897 23.67368 23.78960 23.81651 23.82549 23.87266 23.88253 23.90717 23.97240 23.99543 24.08097 24.11694 24.15578 24.31778 35.58501 35.60214 35.68103 35.87450 50.01770 189.14937 189.17206 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 S S O N N N N 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 -0.367878 0.001520 -0.421577 0.157777 0.024276 -0.171035 -0.352874 -1.215160 1.933890 -0.645484 -0.400692 0.147517 -0.420388 0.684840 -0.518351 -0.194286 -0.133573 -0.410792 -0.497339 -0.087726 -0.190273 0.177004 0.176086 0.260082 0.334916 0.158693 0.163235 0.147702 0.304577 0.171016 0.166873 0.177695 0.154410 0.150316 0.152721 0.171848 0.210433 -0.00000 -3.7113 -7.7764 0.6573 8.6417 -93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048 38.3936 -26.2012 -12.1924 -23.9148 -3.2332 -3.2048 -233.8029 -96.4183 -4.8128 -39.2812 -59.8410 -5.9892 -1.8238 -25.9001 -24.1237 -19.6638 -8492.4264 -2332.8043 -808.8103 -563.2840 15.4610 -277.4182 -60.8188 -23.2933 -24.9547 -2025.7787 -1869.3903 -547.6788 -96.4913 -132.7327 -64.3215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum ethaboxam CONF208 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1634.0688519 RMSD=5.062e-09 PG=C01 [X(C14H16N4O1S2)] 0 -2.6382699444 -0.6319542282 -1.5713878365 0 3.5410166278 -1.1629594559 1.7348077631 0 0.1224489563 -1.80780972 -1.7095321659 0 1.1878406173 -0.1946836485 -0.5200279087 0 -2.9609670943 0.834493509 0.5572796389 0 -4.9363452472 0.5154226538 -0.681767508 0 3.2537351697 0.1383989564 -3.2290998276 0 -1.6263651048 0.5228948888 0.50909936 0 -1.2301371507 -0.2414294121 -0.5681766632 0 -0.7719055564 1.0264653152 1.6386879841 0 2.5109898544 -0.7090758843 -0.8527397941 0 -3.6226558208 0.3232822535 -0.460975582 0 0.0526547493 -0.8113172335 -0.9777483207 0 3.5200996948 -0.3275388724 0.2016498124 0 -0.4075936967 2.5121353628 1.4823082724 0 -5.8119873765 1.1847518603 0.285521386 0 4.4515133826 0.673023598 0.1721902232 0 -6.229917383 0.2818592999 1.4441748048 0 5.1976024304 0.7762932852 1.3845056004 0 2.9418201056 -0.2382475404 -2.1858735894 0 4.8178188777 -0.1435801194 2.3184487546 0 -1.3436965683 0.8932269411 2.5615917427 0 0.13036546 0.4211862667 1.7340639348 0 2.4275964065 -1.796812099 -0.9301983825 0 1.1494976312 0.7568819212 -0.1830387814 0 0.1961945717 2.8462766221 2.3304536502 0 -1.3083818974 3.1297580456 1.4389436433 0 0.1640769194 2.6924341155 0.5663790421 0 -5.3817662119 -0.0263433329 -1.4086623928 0 -5.291521631 2.0693371539 0.6560412433 0 -6.6870754986 1.5260791584 -0.2709705502 0 4.6058680961 1.3139086053 -0.6867638834 0 -6.8885443789 0.8296804438 2.1250408552 0 -6.7694940319 -0.596931304 1.0789537139 0 -5.3576222087 -0.0557572554 2.0090578306 0 5.9816460339 1.503791939 1.5496530606 0 5.208529366 -0.2943330035 3.3148659087 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6383,-.632,-1.5714;3.541,-1.163,1.7348;.1224,-1.8078,-1.7095;1.1878,-.1947,-.52;-2.961,.8345,.5573;-4.9363,.5154,-.6818;3.2537,.1384,-3.2291;-1.6264,.5229,.5091;-1.2301,-.2414,-.5682;-.7719,1.0265,1.6387;2.511,-.7091,-.8527;-3.6227,.3233,-.461;.0527,-.8113,-.9777;3.5201,-.3275,.2016;-.4076,2.5121,1.4823;-5.812,1.1848,.2855;4.4515,.673,.1722;-6.2299,.2819,1.4442;5.1976,.7763,1.3845;2.9418,-.2382,-2.1859;4.8178,-.1436,2.3184;-1.3437,.8932,2.5616;.1304,.4212,1.7341;2.4276,-1.7968,-.9302;1.1495,.7569,-.183;.1962,2.8463,2.3305;-1.3084,3.1298,1.4389;.1641,2.6924,.5664;-5.3818,-.0263,-1.4087;-5.2915,2.0693,.656;-6.6871,1.5261,-.271;4.6059,1.3139,-.6868;-6.8885,.8297,2.125;-6.7695,-.5969,1.079;-5.3576,-.0558,2.0091;5.9816,1.5038,1.5497;5.2085,-.2943,3.3149; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethaboxam CONF208 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 13.6000000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1105 A 979 A 979 1422 1105 84 84 1862.5659023019 37 37 37 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 -0.0369974838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.028263 0.000000 3.003879 4.895499 0.000000 3.991953 3.399894 2.269836 0.000000 2.604962 6.903056 4.650554 4.408220 0.000000 2.718280 8.973431 5.660840 6.167338 2.353543 0.000000 6.169050 5.139693 3.987702 3.423147 7.310523 8.585363 0.000000 2.585741 5.571921 3.662357 3.081197 1.371342 3.517696 6.159330 0.000000 1.772507 5.377440 2.363415 2.418909 2.328097 3.784403 5.227800 1.379026 0.000000 4.066726 4.837780 4.477004 3.160991 2.449140 4.794605 6.378856 1.503215 2.586075 0.000000 5.199738 2.821767 2.765219 1.458088 5.857736 7.549267 2.630014 4.526595 3.780966 4.471769 0.000000 1.764797 7.638624 4.486230 4.838662 1.317578 1.345900 7.414948 2.228467 2.460597 3.609686 6.232243 0.000000 2.761459 4.432864 1.238296 1.370544 3.761239 5.170877 4.027091 2.609587 1.462216 3.301982 2.463634 3.881015 0.000000 6.415750 1.746121 4.169874 2.444975 6.594014 8.544148 3.472476 5.225310 4.812982 4.724375 1.508513 7.202888 3.694346 0.000000 4.917954 5.400148 5.397288 3.725806 3.192158 5.401822 6.421629 2.527769 3.530324 1.537658 4.934246 4.347879 4.160414 5.013044 0.000000 4.101343 9.751454 6.939251 7.179787 2.885282 1.466424 9.779302 4.243522 4.874028 5.220971 8.611282 2.468311 6.322513 9.454200 5.692251 0.000000 7.416742 2.577132 5.332561 3.447266 7.424233 9.427936 3.645445 6.089060 5.802200 5.436878 2.593513 8.106505 4.782843 1.367306 5.358140 10.276875 0.000000 4.777929 9.881453 7.393588 7.688193 3.431913 2.499502 10.573540 4.703739 5.414905 5.512002 9.091822 3.229416 6.821397 9.847744 6.234985 1.527206 10.764010 0.000000 8.492430 2.574430 6.481346 4.544033 8.200606 10.345745 5.046869 6.884554 6.794451 5.980152 3.798615 9.022637 5.879731 2.330581 5.868640 11.071841 1.427243 11.438367 0.000000 5.627611 4.072575 3.261791 2.419377 6.596860 8.055796 1.152161 5.358221 4.474615 5.478917 1.478019 6.810502 3.183591 2.458180 5.677917 9.206621 2.944496 9.877678 4.343438 0.000000 8.423930 1.734934 6.406309 4.608286 8.035413 10.226402 5.770716 6.726473 6.702235 5.751183 3.962030 8.898583 5.832459 2.489730 5.920886 10.903671 2.325392 11.090439 1.364790 4.880292 0.000000 4.591690 5.363944 5.261909 4.133837 2.576098 4.854816 7.432244 2.104702 3.331035 1.093823 5.392925 3.828107 4.169196 5.542212 2.159168 5.023057 6.272335 5.049509 6.647390 6.494945 6.252868 0.000000 4.438520 3.760593 4.102053 2.564855 3.333464 5.613972 5.870980 2.144058 2.755057 1.090666 3.692752 4.348902 2.979770 3.794625 2.173672 6.163835 4.601651 6.368410 5.091678 4.868782 4.757382 1.755131 0.000000 5.237463 2.956980 2.433349 2.066894 6.178428 7.722421 3.116488 4.887456 3.991151 4.980651 1.093675 6.428104 2.571733 2.152535 5.694341 8.846380 3.378104 9.214720 4.433019 2.066463 4.358904 5.800996 4.158735 0.000000 4.266563 3.617083 3.156367 1.010202 4.177322 6.111016 3.753508 2.870404 2.609141 2.661420 2.109785 4.799865 2.072167 2.635092 2.877295 6.990343 3.322127 7.571607 4.341051 2.866016 4.530436 3.710472 2.196954 2.951802 0.000000 5.946145 5.255150 6.163395 4.284396 4.142353 6.391347 6.898535 3.469461 4.468826 2.174275 5.303916 5.361082 4.933842 5.064904 1.093417 6.560538 5.242983 6.975431 5.494882 6.119637 5.504434 2.497818 2.498215 6.096661 3.404703 0.000000 4.998117 6.483180 6.028246 4.595716 2.962534 4.949170 7.179956 2.785940 3.924227 2.179804 5.880141 4.103884 4.819221 6.066138 1.093050 5.039434 6.388787 5.686129 6.918785 6.522805 7.001329 2.502730 3.081144 6.621288 3.781870 1.771695 0.000000 4.845075 5.256711 5.043183 3.250203 3.635647 5.684325 5.520393 2.813515 3.440727 2.191201 4.369459 4.583414 3.830538 4.529476 1.094642 6.169711 4.755577 6.889453 5.447688 4.886681 5.724512 3.080812 2.554054 5.245626 2.297617 1.771061 1.766566 0.000000 2.814252 9.528345 5.793145 6.631572 3.235156 1.010092 8.826835 4.252353 4.241309 5.625439 7.941711 2.028501 5.507704 9.051356 6.288400 2.126523 9.984067 2.992161 10.971283 8.362479 10.859864 5.737119 6.360865 8.021822 6.691263 7.303874 5.887469 6.484514 0.000000 4.392967 9.467059 7.066773 6.963553 2.639333 2.080993 9.583541 3.980760 4.830445 4.741319 8.418740 2.661118 6.287103 9.143093 4.973081 1.091174 9.854468 2.167214 10.593599 9.010513 10.481382 4.538687 5.768483 8.777702 6.626713 5.789846 4.195573 5.491798 2.943301 0.000000 4.768755 10.764197 7.717117 8.064574 3.879197 2.062823 10.464029 5.217823 5.743744 6.235836 9.483606 3.297498 7.168467 10.384878 6.593799 1.091772 11.179994 2.167672 12.022826 9.974735 11.910309 6.080757 7.191554 9.723859 7.874724 7.475944 5.867362 6.999988 2.325552 1.761264 0.000000 7.552912 3.623920 5.558078 3.739861 7.683390 9.575565 3.110234 6.395039 6.040869 5.866072 2.916938 8.291015 5.033191 2.159287 5.592443 10.463925 1.082756 11.091450 2.220211 2.724991 3.346715 6.791620 5.165993 3.805353 3.537021 5.558505 6.541735 4.816659 10.102982 10.016592 11.302587 0.000000 5.819347 10.625377 8.415125 8.560006 4.228920 3.433368 11.489583 5.513249 6.357536 6.139099 9.979288 4.196421 7.778202 10.647932 6.726550 2.160760 11.508044 1.094293 12.108930 10.787053 11.748344 5.562369 7.041649 10.150046 8.363172 7.369015 6.074479 7.459138 3.935761 2.499038 2.503284 11.843236 0.000000 4.908416 10.346843 7.532646 8.126360 4.101951 2.774510 10.934585 5.294386 5.789982 6.238572 9.480053 3.622260 7.128653 10.330439 7.092444 2.172728 11.328990 1.093985 12.049502 10.251701 11.662234 5.818768 7.005269 9.490146 8.132396 7.870372 6.621295 7.691363 2.905098 3.077701 2.517193 11.669102 1.773046 0.000000 4.532822 8.971448 6.850458 7.018451 2.940096 2.782851 10.081243 4.062880 4.869573 4.726222 8.398319 3.042178 6.225992 9.063914 5.601278 2.171610 10.006215 1.092692 10.606373 9.301156 10.180522 4.161426 5.515533 8.501772 6.914353 6.274550 5.183521 6.334275 3.417932 2.520129 3.077041 10.412232 1.772336 1.775203 0.000000 9.413037 3.619740 7.477913 5.490808 9.022366 11.187432 5.669416 7.741237 7.716270 6.770984 4.765892 9.883261 6.848389 3.351133 6.468669 11.865480 2.220109 12.273000 1.082244 5.121465 2.158559 7.420071 5.953447 5.447469 5.187461 5.990272 7.469975 6.018622 11.841456 11.322663 12.798893 2.632562 12.900670 12.931596 11.455228 0.000000 9.249958 2.455951 7.307763 5.557183 8.695930 10.933767 6.843388 7.433436 7.519125 6.349778 4.981733 9.624358 6.728808 3.541753 6.540288 11.524600 3.374205 11.604721 2.207408 5.949727 1.080846 6.701447 5.366437 5.292599 5.460415 5.996332 7.596948 6.474678 11.599047 11.086359 12.556972 4.354616 12.207304 12.188680 10.649207 2.635705 0.000000 C14H16N4OS2 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6211,1.6897,-.3131;3.7305,-1.1047,-1.4294;.2103,2.2835,-1.122;1.2071,.6209,.0587;-2.9513,-.8248,.2816;-4.9538,.4113,.2463;3.1115,3.0751,1.4968;-1.6009,-.6458,.1237;-1.2001,.6388,-.1778;-.7339,-1.8648,.2722;2.5478,1.1374,-.1898;-3.6204,.2962,.1038;.1009,1.2461,-.4547;3.5744,.0346,-.1154;-.4897,-2.236,1.7442;-5.8302,-.7456,.456;4.4258,-.2739,.909;-6.124,-1.5186,-.8279;5.2187,-1.4311,.6458;2.8785,2.2264,.7533;4.9536,-1.9872,-.572;-1.2497,-2.6915,-.2247;.2146,-1.7243,-.2475;2.5425,1.5921,-1.1845;1.1137,-.0307,.825;.1269,-3.1364,1.8114;-1.4353,-2.4295,2.2573;.0228,-1.4324,2.2826;-5.3914,1.2744,-.0433;-5.3605,-1.3948,1.1966;-6.7538,-.3611,.8932;4.4908,.3064,1.8208;-6.7887,-2.3607,-.6124;-6.6129,-.8767,-1.5666;-5.203,-1.9123,-1.2648;5.9531,-1.8281,1.3346;5.4013,-2.8592,-1.0275; 0.5264041 0.1234883 0.1099423 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= 979 RedAO= T EigKep= 1.00D-06 NBF= 979 NBsUse= 978 1.00D-06 EigRej= 2.45D-07 NBFU= 978 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= 1072 1069 1072 1072 1072 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.07355134751 -1634.14174658826 -0.068195240747 -1634.14167287653 0.000073711726 -1634.14223629675 -0.000563420219 -1634.14228280775 -0.000046511003 -1634.14228825057 -0.000005442813 -1634.14228969798 -0.000001447409 -1634.14228973539 -0.000000037410 -1634.14228975195 -0.000000016563 -1634.14228975281 -0.000000000861 -1634.14228975293 -0.000000000121 -1634.14228975297 -0.000000000044 -1634.14228975309 -0.000000000115 -1634.14228975 13 1.628974796459e+03 -7.568011520813e+03 2.442364433184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413116654 LenY= 1411894524 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. PT24620.200S 2024-09-19T19:34:13.000 -88.88644 -88.88024 -19.10496 -14.35531 -14.34780 -14.32807 -14.30666 -10.29447 -10.27926 -10.27451 -10.22869 -10.22535 -10.22176 -10.20587 -10.20506 -10.20389 -10.18716 -10.18301 -10.17438 -10.16012 -10.15620 -7.97100 -7.96510 -5.93364 -5.93019 -5.92809 -5.92777 -5.92475 -5.92090 -1.05380 -0.99155 -0.95506 -0.92664 -0.92191 -0.89034 -0.81191 -0.79782 -0.78433 -0.75832 -0.74522 -0.71976 -0.70598 -0.65471 -0.64189 -0.61238 -0.60516 -0.58274 -0.57574 -0.56234 -0.53799 -0.53011 -0.52572 -0.49796 -0.48616 -0.45857 -0.45687 -0.44380 -0.44006 -0.43504 -0.42891 -0.42301 -0.41706 -0.40528 -0.40436 -0.39874 -0.39097 -0.39009 -0.38492 -0.37520 -0.37141 -0.36042 -0.35470 -0.35269 -0.35134 -0.34965 -0.34276 -0.31094 -0.29977 -0.28903 -0.28284 -0.27320 -0.26617 -0.24963 -0.21539 -0.05053 -0.04023 -0.01161 -0.00922 -0.00294 0.00298 0.00963 0.01129 0.01755 0.01916 0.02055 0.02509 0.02998 0.03307 0.03336 0.03709 0.04073 0.04247 0.04480 0.04841 0.05308 0.05410 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0.45665 0.46324 0.46579 0.47195 0.47459 0.48033 0.48295 0.48955 0.49215 0.50068 0.50372 0.50876 0.51806 0.52010 0.52585 0.52938 0.53444 0.53870 0.54110 0.54671 0.55296 0.55406 0.55981 0.56561 0.56839 0.57058 0.57325 0.57954 0.58110 0.58468 0.58854 0.59313 0.59520 0.59761 0.60322 0.60653 0.61316 0.61593 0.62030 0.62415 0.62810 0.63023 0.63357 0.63879 0.64322 0.64387 0.65232 0.65517 0.66045 0.66116 0.66292 0.66866 0.67362 0.67788 0.67961 0.68146 0.68619 0.68977 0.69409 0.69717 0.69731 0.70333 0.70761 0.70882 0.71431 0.71624 0.72368 0.72448 0.73386 0.73561 0.74138 0.74294 0.74827 0.75802 0.75854 0.76303 0.76489 0.77115 0.77247 0.77662 0.78199 0.78850 0.79171 0.79759 0.80221 0.80491 0.81025 0.81035 0.82371 0.83136 0.83747 0.84308 0.84973 0.85342 0.85852 0.86068 0.86996 0.87440 0.87552 0.88323 0.88891 0.89209 0.90025 0.90224 0.91174 0.91968 0.92416 0.92653 0.93362 0.93921 0.94512 0.94798 0.95564 0.95844 0.96196 0.96645 0.97512 0.98494 0.98916 0.99344 1.00418 1.01021 1.01514 1.02257 1.02916 1.03978 1.04141 1.04561 1.05009 1.05604 1.05951 1.06706 1.07918 1.08561 1.08894 1.09413 1.09905 1.10318 1.10899 1.11400 1.11665 1.11775 1.12562 1.12673 1.13160 1.13348 1.13745 1.14517 1.15193 1.15449 1.15953 1.16677 1.17135 1.17578 1.18455 1.18533 1.19105 1.19712 1.19931 1.20185 1.20523 1.20708 1.21959 1.22256 1.22645 1.22688 1.23660 1.23775 1.24187 1.25151 1.25699 1.26001 1.26598 1.26894 1.27462 1.27742 1.28744 1.29092 1.29277 1.29991 1.30316 1.30940 1.31546 1.32127 1.32925 1.33094 1.33806 1.34114 1.35363 1.36245 1.36551 1.37120 1.38123 1.38538 1.39224 1.39620 1.40196 1.40701 1.41046 1.41267 1.42708 1.43014 1.43153 1.43619 1.44194 1.44582 1.44869 1.45241 1.46481 1.46715 1.47247 1.48316 1.48718 1.49174 1.50039 1.50605 1.51407 1.51794 1.52976 1.53626 1.54146 1.54532 1.55193 1.55865 1.56252 1.56923 1.57178 1.58057 1.58150 1.58842 1.58991 1.60324 1.60567 1.61036 1.62479 1.63192 1.63649 1.65173 1.65964 1.66905 1.67573 1.69412 1.69593 1.70360 1.70683 1.71676 1.72076 1.74301 1.75230 1.76555 1.77468 1.78109 1.79267 1.80281 1.80709 1.81793 1.81980 1.83331 1.83957 1.84950 1.85551 1.86053 1.86560 1.87518 1.88776 1.89234 1.89994 1.90847 1.91558 1.93024 1.93220 1.94219 1.95369 1.95511 1.96575 1.97200 1.98136 1.99407 1.99587 2.00213 2.00528 2.01012 2.02129 2.03156 2.03851 2.04858 2.05030 2.05485 2.06294 2.08925 2.10110 2.10151 2.11135 2.11351 2.12722 2.13116 2.13969 2.15364 2.16309 2.16732 2.17240 2.18204 2.19767 2.20393 2.21008 2.22025 2.22676 2.24049 2.24462 2.25784 2.27223 2.28493 2.28830 2.30619 2.30948 2.32013 2.32854 2.36671 2.37443 2.38494 2.39109 2.39959 2.41208 2.42057 2.43942 2.44727 2.47623 2.48958 2.49742 2.51537 2.51887 2.54123 2.55242 2.55518 2.56547 2.58310 2.58701 2.59910 2.61406 2.63779 2.66516 2.67498 2.68697 2.70504 2.70805 2.71297 2.72344 2.72950 2.73708 2.75007 2.76944 2.76995 2.77754 2.78537 2.79755 2.81189 2.81841 2.82010 2.82741 2.84312 2.84706 2.85517 2.85647 2.86969 2.88071 2.89627 2.89781 2.91770 2.92235 2.92526 2.93305 2.95008 2.95254 2.95617 2.96253 2.96612 2.97182 2.97535 2.98749 2.99554 3.00034 3.00858 3.01270 3.01654 3.02833 3.03627 3.04966 3.06617 3.07619 3.08667 3.09510 3.10043 3.10364 3.12324 3.13456 3.13813 3.15085 3.15712 3.15881 3.16780 3.17115 3.18021 3.18610 3.18862 3.19901 3.20676 3.21280 3.22704 3.23745 3.24004 3.24562 3.24972 3.25960 3.26625 3.26808 3.27525 3.28150 3.28590 3.29117 3.30092 3.31179 3.31571 3.32338 3.33623 3.34412 3.35927 3.37348 3.37898 3.38251 3.40029 3.40238 3.41173 3.41750 3.42659 3.44211 3.45035 3.46341 3.46595 3.48761 3.48968 3.49675 3.51120 3.53277 3.53779 3.55842 3.56385 3.57356 3.58138 3.58746 3.59824 3.61118 3.62313 3.63601 3.63972 3.64556 3.65280 3.66218 3.67170 3.67962 3.68644 3.68942 3.69477 3.70896 3.71335 3.72949 3.73356 3.74307 3.76399 3.78420 3.79849 3.82390 3.84257 3.84965 3.86205 3.89773 3.91147 3.91485 3.95035 3.95469 3.96840 3.98386 4.00579 4.01334 4.01999 4.04788 4.05506 4.06748 4.07641 4.08990 4.09937 4.10860 4.12071 4.13165 4.13240 4.14117 4.16412 4.17478 4.17858 4.19251 4.20813 4.21294 4.21905 4.23118 4.24306 4.24760 4.25343 4.26754 4.27258 4.27908 4.29886 4.30466 4.31274 4.31614 4.32268 4.33406 4.34159 4.34418 4.34855 4.36172 4.37231 4.37374 4.37485 4.38690 4.39469 4.39943 4.41080 4.41832 4.43229 4.43868 4.45130 4.46186 4.46846 4.48930 4.49376 4.50595 4.52731 4.54439 4.54978 4.57124 4.58562 4.59312 4.60153 4.60670 4.62164 4.64113 4.65429 4.65943 4.67125 4.68828 4.69279 4.69714 4.70339 4.70764 4.72027 4.73883 4.74534 4.76817 4.77168 4.78137 4.80182 4.80958 4.82554 4.84271 4.85516 4.86363 4.88453 4.90256 4.91969 4.94921 4.95830 4.99441 5.00183 5.05830 5.06388 5.07699 5.10962 5.12574 5.14125 5.16225 5.17423 5.18551 5.20142 5.21377 5.23170 5.30223 5.36575 5.41426 5.43503 5.46915 5.49074 5.51362 5.55951 5.57913 5.59792 5.60753 5.63422 5.65386 5.68492 5.69650 5.70180 5.74651 5.76054 5.77757 5.78404 5.79012 5.79700 5.81382 5.85230 5.87932 5.89565 5.93061 5.95010 5.97866 6.14593 6.16391 6.24921 6.26499 6.29093 6.34125 6.44509 6.57427 6.77204 6.94004 7.05095 7.08250 7.09035 7.11760 7.14748 7.17333 7.18552 7.19893 7.20618 7.21082 7.21648 7.22216 7.22769 7.23783 7.24124 7.30299 7.33032 7.33560 7.35203 7.36147 7.37426 7.38029 7.40862 7.41656 7.44240 7.45560 7.47767 7.48509 7.49426 7.50144 7.52638 7.55422 7.56115 7.60868 7.64365 7.65690 7.68519 7.69685 7.71417 7.73837 7.77392 7.79104 7.81398 7.83730 7.87918 7.90882 7.91380 7.93447 7.95144 7.95648 7.98145 8.01723 8.06648 8.11930 8.17141 8.18454 8.24826 8.25434 8.26032 8.28653 8.30058 8.31346 8.32999 8.34933 8.36715 8.45020 8.50566 8.51755 8.65202 8.67597 8.73906 8.77146 10.20575 10.21173 10.36601 10.43593 10.44068 10.56843 10.60978 10.63159 10.72708 10.80714 10.81148 10.88923 10.90761 11.00188 11.16808 11.18546 11.22509 11.38057 11.38690 11.49325 14.42372 14.47830 14.66841 14.83333 15.09683 17.46788 17.50273 17.95989 17.96858 17.98100 18.04135 23.99023 24.28786 24.31071 24.46278 24.48397 24.58077 24.60914 24.74331 25.02410 25.13446 25.23610 25.46174 25.50145 25.57935 36.12361 36.12457 36.31478 37.01933 50.43297 189.60031 189.62052 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 S S O N N N N 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 -0.398163 -0.450450 -0.843333 -0.514263 -0.943198 -0.718869 -1.139659 0.270264 0.858388 -0.231338 0.005781 0.759811 0.277489 0.871843 -0.649197 0.107486 0.031513 -0.424543 -0.326924 0.891380 -0.335293 0.152520 0.195886 0.193942 0.291601 0.155296 0.173052 0.165226 0.252941 0.169771 0.145969 0.173963 0.153278 0.154262 0.170014 0.171375 0.182179 -0.00000 -3.7080 -7.7761 0.6244 8.6376 -93.6209 -157.7643 -143.7444 -23.7678 -3.4755 -3.3422 38.0890 -26.0544 -12.0346 -23.7678 -3.4755 -3.3422 -230.1134 -95.4917 -5.3194 -39.5647 -59.5902 -6.0387 -2.6730 -25.4868 -24.2358 -20.1523 -8481.3549 -2327.9991 -807.4449 -559.8967 7.0709 -277.8687 -62.1351 -25.2672 -25.4137 -2025.7258 -1866.4170 -546.8212 -97.1648 -132.0297 -64.3133 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-19T00:00:00.000 0 Single Point ethaboxam CONF208 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1634.1422898 RMSD=1.497e-09 Dipole=-1.4869768,1.4174795,2.7070132 Quadrupole=26.9327625,-8.972759,-17.9600035,1.1700157,19.4957489,-2.8345583 PG=C01 [X(C14H16N4O1S2)] 0 -2.6382699444 -0.6319542282 -1.5713878365 0 3.5410166278 -1.1629594559 1.7348077631 0 0.1224489563 -1.80780972 -1.7095321659 0 1.1878406173 -0.1946836485 -0.5200279087 0 -2.9609670943 0.834493509 0.5572796389 0 -4.9363452472 0.5154226538 -0.681767508 0 3.2537351697 0.1383989564 -3.2290998276 0 -1.6263651048 0.5228948888 0.50909936 0 -1.2301371507 -0.2414294121 -0.5681766632 0 -0.7719055564 1.0264653152 1.6386879841 0 2.5109898544 -0.7090758843 -0.8527397941 0 -3.6226558208 0.3232822535 -0.460975582 0 0.0526547493 -0.8113172335 -0.9777483207 0 3.5200996948 -0.3275388724 0.2016498124 0 -0.4075936967 2.5121353628 1.4823082724 0 -5.8119873765 1.1847518603 0.285521386 0 4.4515133826 0.673023598 0.1721902232 0 -6.229917383 0.2818592999 1.4441748048 0 5.1976024304 0.7762932852 1.3845056004 0 2.9418201056 -0.2382475404 -2.1858735894 0 4.8178188777 -0.1435801194 2.3184487546 0 -1.3436965683 0.8932269411 2.5615917427 0 0.13036546 0.4211862667 1.7340639348 0 2.4275964065 -1.796812099 -0.9301983825 0 1.1494976312 0.7568819212 -0.1830387814 0 0.1961945717 2.8462766221 2.3304536502 0 -1.3083818974 3.1297580456 1.4389436433 0 0.1640769194 2.6924341155 0.5663790421 0 -5.3817662119 -0.0263433329 -1.4086623928 0 -5.291521631 2.0693371539 0.6560412433 0 -6.6870754986 1.5260791584 -0.2709705502 0 4.6058680961 1.3139086053 -0.6867638834 0 -6.8885443789 0.8296804438 2.1250408552 0 -6.7694940319 -0.596931304 1.0789537139 0 -5.3576222087 -0.0557572554 2.0090578306 0 5.9816460339 1.503791939 1.5496530606 0 5.208529366 -0.2943330035 3.3148659087