Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization pyriftalid CONF3 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 83 83 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C15H14N2O4S)] C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 304.2364999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3922,2.0516,-.274;-2.2268,-1.5535,-1.5854;-.2346,-.6501,-1.9716;4.768,-.064,-.3491;1.3191,-2.3714,1.7461;2.6728,.8461,-.2575;.9304,-.3143,.8328;-3.4161,-1.2942,-.8216;-3.0733,-.0554,-.0561;-1.7959,.3375,-.3964;-1.211,1.4667,.1715;-1.2816,-.6242,-1.3844;-4.6036,-1.1417,-1.7464;-3.838,.6744,.8394;-1.969,2.2007,1.0712;-3.2691,1.8092,1.3938;1.431,.694,.1577;3.5048,-.1458,.0339;1.7669,-1.3099,1.0956;3.1025,-1.2849,.72;5.186,1.0856,-1.0791;-.0655,-2.4319,2.0754;-3.5667,-2.1447,-.1509;-5.5049,-.9683,-1.1583;-4.4711,-.3001,-2.4268;-4.7595,-2.048,-2.3313;-4.8437,.3725,1.1018;-1.5478,3.0816,1.5379;-3.8344,2.404,2.0993;3.7803,-2.0979,.938;5.0754,1.9989,-.4938;4.6373,1.1923,-2.0153;6.239,.9274,-1.2983;-.3658,-1.6141,2.731;-.2024,-3.3763,2.5964;-.6928,-2.4233,1.1825; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478450/Gau-3245749.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478450/" 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 pyriftalid CONF3 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7638 1.7632 1.4371 1.3406 1.2007 1.3225 1.4245 1.323 1.4245 1.3182 1.327 1.3126 1.3268 1.496 1.5129 1.0935 1.3791 1.3854 1.3928 1.4716 1.3866 1.09 1.0903 1.09 1.3852 1.0823 1.3955 1.0822 1.0821 1.3893 1.3876 1.0807 1.0904 1.0903 1.0872 1.0903 1.0873 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.6126 112.2563 118.5908 118.4704 115.7962 115.9635 103.3989 110.0547 107.4352 114.152 111.208 110.1962 108.7765 129.8303 121.3763 121.2898 107.6514 131.0587 123.2038 119.0286 117.6555 121.7726 107.8922 130.3283 109.5892 111.3426 110.886 108.3248 107.6693 108.9223 117.619 121.5057 120.8752 120.7149 119.8607 119.4215 121.3261 119.7773 118.8939 112.8942 119.5153 127.5886 119.2755 118.0525 122.6693 119.0821 118.2518 122.6657 115.2875 122.333 122.3773 111.782 111.8021 105.6733 109.1385 109.1635 109.1812 112.0139 105.6649 111.6712 109.187 109.138 109.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 -60.9379 123.0062 171.5274 -8.9399 -1.5133 120.8115 -119.1974 -177.4955 1.6409 -0.7884 178.6323 62.3775 -60.3136 -178.9841 3.3248 -176.9189 -61.2857 179.9275 61.4784 -179.8224 0.6908 -179.9352 0.672 178.643 -1.9002 -178.4666 1.7884 0.7781 179.2704 -118.7697 59.7226 115.7909 -65.7168 178.7017 -61.474 59.9757 -65.5737 54.2507 175.7003 60.3977 -179.7779 -58.3283 -179.7849 0.1295 1.5712 -178.5144 -178.9603 1.161 -0.6323 179.489 -177.4669 -1.3603 2.6413 178.7479 -1.0741 177.9629 178.8289 -2.1342 176.5571 -4.062 0.2826 179.6635 -0.4479 -179.8472 179.4316 0.0324 0.6203 -179.9753 -178.7633 0.6412 179.9235 -0.5933 -0.6767 178.8065 179.6311 0.1481 -0.6219 179.8951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 598 A 576 A 918 598 1989.6889285879 36 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= 576 RedAO= T EigKep= 1.17D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.86D-07 NBFU= 574 Berny optimization. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00539 0.00612 0.00966 0.01026 0.01309 0.01373 0.01576 0.01793 0.01915 0.02008 0.02111 0.02205 0.02226 0.02236 0.02250 0.02272 0.02297 0.02482 0.02535 0.02710 0.02772 0.03458 0.04479 0.04770 0.05367 0.05768 0.05824 0.05915 0.07975 0.08863 0.10196 0.10259 0.10767 0.10774 0.14564 0.15753 0.15870 0.15959 0.15994 0.15998 0.15999 0.16000 0.16000 0.16005 0.16012 0.16046 0.16058 0.16191 0.21088 0.22112 0.23135 0.23428 0.23675 0.24036 0.24852 0.24909 0.24972 0.24998 0.25049 0.25219 0.25650 0.26446 0.28816 0.29134 0.30398 0.31014 0.31445 0.34379 0.34409 0.34705 0.34741 0.34771 0.34789 0.34815 0.34853 0.34895 0.35126 0.35140 0.35719 0.35742 0.35750 0.35932 0.37059 0.38113 0.41040 0.42280 0.42565 0.45084 0.45473 0.46614 0.47020 0.47867 0.48254 0.50732 0.54242 0.56895 0.58998 0.60366 0.61719 0.62419 0.64391 1.02833 -6.43933595e-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 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 3.38176 3.38250 2.76225 2.57452 2.28475 2.53332 2.72952 2.53499 2.73100 2.51484 2.52774 2.49944 2.52704 2.83800 2.86834 2.06667 2.62678 2.62719 2.65007 2.79211 2.63558 2.06547 2.06484 2.06369 2.63095 2.04776 2.64762 2.04743 2.04875 2.63424 2.62861 2.04152 2.06258 2.06245 2.05736 2.06184 2.05729 2.06329 1.79315 1.94745 2.06737 2.05874 2.01395 2.02001 1.80432 1.91103 1.85534 2.01086 1.93698 1.93449 1.90495 2.25652 2.12164 2.11034 1.88263 2.29021 2.16187 2.06685 2.05381 2.11404 1.88503 2.28396 1.90965 1.92782 1.92406 1.90032 1.89486 1.90666 2.05463 2.11617 2.11238 2.11015 2.08787 2.08507 2.11523 2.09156 2.07627 1.96945 2.08553 2.22816 2.08543 2.05195 2.14577 2.07674 2.06231 2.14413 2.01374 2.13267 2.13664 1.93253 1.93216 1.83062 1.91847 1.92415 1.92446 1.93624 1.83040 1.92761 1.92497 1.91908 1.92403 -1.06333 2.11812 3.07773 -0.07323 -0.00611 2.14551 -2.04708 -3.10436 0.02028 -0.00999 3.12277 1.07182 -1.06047 -3.13601 0.09219 -3.04803 -1.08785 3.11721 1.04463 3.13456 0.00326 -3.13296 0.01796 3.12251 -0.02999 -3.10343 0.03672 -0.01142 3.11659 -2.09562 1.03239 1.97118 -1.18400 3.13018 -1.06131 1.04753 -1.12881 0.96288 3.07172 1.08884 -3.10266 -0.99382 -3.12013 0.02340 0.03380 -3.10586 -3.13585 0.00787 -0.00932 3.13441 -3.13418 -0.03217 0.00496 3.10697 -0.02728 3.09512 3.11652 -0.04426 3.11187 -0.04449 0.00765 3.13448 -0.01543 -3.13968 3.12403 -0.00021 0.01628 3.14068 -3.11057 0.01383 3.14003 -0.01823 -0.01072 3.11421 3.12188 -0.00300 -0.01828 3.14002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 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0.00003 -0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00008 0.00005 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00010 0.00008 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00003 -0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00039 -0.00019 0.00009 0.00004 0.00002 -0.00009 -0.00009 -0.00038 -0.00009 -0.00010 -0.00002 0.00006 0.00003 0.00005 0.00078 0.00068 -0.00100 -0.00098 -0.00099 0.00011 0.00016 -0.00003 -0.00011 -0.00004 -0.00010 -0.00014 -0.00003 0.00006 0.00003 0.00010 0.00007 0.00013 0.00010 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00007 -0.00011 -0.00005 -0.00009 0.00003 0.00010 -0.00000 0.00008 0.00023 0.00004 0.00029 0.00009 0.00013 0.00045 0.00008 0.00040 -0.00017 -0.00008 0.00002 0.00010 0.00006 0.00006 -0.00002 -0.00001 -0.00007 -0.00007 -0.00015 -0.00016 -0.00007 -0.00003 0.00000 0.00004 0.00018 0.00014 0.00007 0.00003 3.38172 3.38246 2.76222 2.57449 2.28475 2.53331 2.72951 2.53499 2.73098 2.51482 2.52771 2.49943 2.52704 2.83797 2.86835 2.06666 2.62681 2.62718 2.65009 2.79214 2.63558 2.06546 2.06485 2.06369 2.63095 2.04777 2.64761 2.04744 2.04875 2.63425 2.62860 2.04153 2.06258 2.06245 2.05736 2.06185 2.05730 2.06328 1.79316 1.94748 2.06745 2.05879 2.01398 2.02002 1.80433 1.91103 1.85537 2.01077 1.93706 1.93447 1.90494 2.25653 2.12164 2.11033 1.88263 2.29023 2.16186 2.06685 2.05382 2.11403 1.88501 2.28400 1.90967 1.92782 1.92408 1.90030 1.89484 1.90665 2.05464 2.11620 2.11235 2.11015 2.08786 2.08508 2.11523 2.09155 2.07628 1.96944 2.08555 2.22815 2.08548 2.05193 2.14573 2.07677 2.06231 2.14411 2.01377 2.13267 2.13661 1.93255 1.93216 1.83062 1.91847 1.92413 1.92445 1.93623 1.83041 1.92766 1.92496 1.91907 1.92401 -1.06372 2.11793 3.07782 -0.07320 -0.00609 2.14543 -2.04716 -3.10474 0.02019 -0.01009 3.12275 1.07187 -1.06044 -3.13597 0.09297 -3.04735 -1.08885 3.11623 1.04364 3.13466 0.00343 -3.13299 0.01785 3.12247 -0.03009 -3.10356 0.03669 -0.01136 3.11662 -2.09552 1.03246 1.97131 -1.18390 3.13021 -1.06129 1.04755 -1.12883 0.96286 3.07170 1.08884 -3.10265 -0.99382 -3.12020 0.02329 0.03375 -3.10595 -3.13582 0.00798 -0.00932 3.13448 -3.13395 -0.03213 0.00525 3.10706 -0.02716 3.09558 3.11660 -0.04385 3.11170 -0.04457 0.00767 3.13458 -0.01538 -3.13962 3.12401 -0.00023 0.01622 3.14061 -3.11072 0.01367 3.13996 -0.01826 -0.01072 3.11425 3.12206 -0.00287 -0.01820 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001538 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.170428e-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 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7896 1.7899 1.4617 1.3624 1.209 1.3406 1.4444 1.3415 1.4452 1.3308 1.3376 1.3226 1.3372 1.5018 1.5179 1.0936 1.39 1.3902 1.4024 1.4775 1.3947 1.093 1.0927 1.0921 1.3922 1.0836 1.4011 1.0835 1.0842 1.394 1.391 1.0803 1.0915 1.0914 1.0887 1.0911 1.0887 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.74 111.5807 118.4517 117.9569 115.3907 115.7378 103.3801 109.4939 106.3033 115.214 110.9806 110.838 109.1457 129.2889 121.5608 120.9138 107.8666 131.2195 123.866 118.4218 117.6747 121.1257 108.0043 130.8611 109.4148 110.4561 110.2408 108.8801 108.5673 109.2434 117.7217 121.2479 121.0303 120.9026 119.6264 119.4657 121.1936 119.8378 118.9613 112.8409 119.4923 127.6643 119.4866 117.568 122.9434 118.9885 118.1618 122.8497 115.379 122.1931 122.4207 110.7256 110.7043 104.8869 109.9203 110.2454 110.2637 110.9385 104.8745 110.4439 110.2928 109.9551 110.2387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 -60.9246 121.3593 176.3409 -4.1959 -0.3502 122.9289 -117.2888 -177.8667 1.162 -0.5724 178.9217 61.4107 -60.7604 -179.6803 5.2821 -174.6391 -62.3291 178.6032 59.8529 179.5968 0.1871 -179.5052 1.0292 178.9064 -1.7185 -177.8132 2.1041 -0.6544 178.5673 -120.0702 59.1515 112.9401 -67.8382 179.3462 -60.8088 60.0189 -64.6763 55.1688 175.9965 62.3857 -177.7692 -56.9415 -178.7706 1.3406 1.9364 -177.9525 -179.6709 0.4511 -0.5338 179.5882 -179.5752 -1.8432 0.2842 178.0162 -1.563 177.3375 178.5637 -2.5357 178.2969 -2.549 0.4382 179.5923 -0.8843 -179.8905 178.9939 -0.0123 0.933 179.9478 -178.2224 0.7923 179.9105 -1.0443 -0.6142 178.431 178.8707 -0.1721 -1.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0381569734 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 0 304.2364999999998 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0.4847778 0.1764777 0.1595219 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= 590 590 590 590 590 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 -2.62789762e+00 -7.08955140e-03 -1.86754909e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002885829 0.012801154 -0.003681694 -0.001855765 -0.015359158 -0.009752080 0.014069062 -0.001893517 -0.009092131 0.012627520 -0.005940768 -0.000155720 0.002555699 -0.012641372 0.005914769 0.005077269 0.008893737 -0.006042443 -0.010260821 -0.001397013 0.004347526 -0.009470693 0.000639692 0.006002984 -0.004381317 -0.001348218 0.002075282 0.002615851 -0.001564589 -0.001688469 -0.001544802 0.001346668 0.000051366 -0.001287657 0.009247722 0.006639063 -0.004307430 -0.001052293 -0.002762928 -0.004949572 -0.002225428 0.001074745 -0.000084077 0.004353428 0.003224487 -0.002198606 0.003424418 0.003315884 -0.001869280 0.001578971 -0.000676487 -0.006015726 -0.005027067 0.004319990 0.007934022 0.004305209 -0.003549841 0.003240035 -0.004103472 0.001125733 0.005936835 0.009123766 -0.006497992 -0.012048183 -0.002474876 0.003587927 0.001241360 -0.000745890 -0.000020304 -0.001357027 0.000683694 0.001881243 0.001624476 0.001383485 -0.000730855 0.001031371 -0.001755413 -0.000794025 -0.000880821 -0.000471618 0.000064651 0.000585928 0.000782389 0.000269909 -0.000811987 0.000786361 0.001072822 -0.000071896 0.000122863 -0.000189832 -0.001173151 0.000229150 0.001885098 -0.001852127 -0.001155006 -0.000494904 0.001543936 -0.001394090 0.000361470 0.001309270 0.001742164 0.000310924 0.001111247 -0.001601984 0.000596659 0.001031225 0.000706904 -0.001992824 0.015359158 0.004779703 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.98386354452 -1388.98386923660 -0.000005692075 -1388.98386919497 0.000000041623 -1388.98386931524 -0.000000120270 -1388.98386932001 -0.000000004766 -1388.98386932069 -0.000000000682 -1388.98386932075 -0.000000000064 -1388.98386932074 0.000000000010 -1388.98386932072 0.000000000023 -1388.98386932071 0.000000000007 -1388.98386932 10 1.384451984397e+03 -7.204259571375e+03 2.459182538699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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) PT98094.500S Fri Sep 6 23:59:39 2024 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.055461 -0.059179 -0.343884 -0.199150 -0.199200 -0.054869 0.020644 -0.106032 0.287099 0.627608 0.140310 -0.001638 -0.616260 -0.631641 -0.147134 -0.199884 -0.593848 0.144912 0.268024 -0.293453 -0.271303 -0.215250 0.223340 0.174356 0.179874 0.177912 0.162436 0.181314 0.173802 0.166453 0.175475 0.178053 0.177255 0.176455 0.177860 0.175004 -0.00000 -88.87113 -19.17562 -19.17156 -19.17146 -19.12160 -14.32085 -14.31855 -10.31528 -10.28694 -10.28648 -10.28383 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20591 -10.19685 -10.19522 -10.19443 -10.17975 -10.16922 -7.95739 -5.92139 -5.91717 -5.91141 -1.11725 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 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2.13305 2.14377 2.16272 2.17938 2.18682 2.20183 2.22124 2.24927 2.27209 2.27695 2.29198 2.30493 2.35230 2.35668 2.36616 2.37255 2.37762 2.40851 2.43799 2.45026 2.46676 2.47111 2.49353 2.50124 2.51902 2.52736 2.53379 2.54382 2.54859 2.56097 2.56852 2.58382 2.60819 2.61145 2.61973 2.63162 2.66367 2.66787 2.68775 2.70680 2.71047 2.71367 2.72933 2.73338 2.74452 2.75294 2.76026 2.76455 2.77032 2.77815 2.78664 2.79847 2.80404 2.81285 2.81738 2.83181 2.83621 2.84987 2.85730 2.86646 2.87519 2.87875 2.90685 2.92571 2.94383 2.95034 2.96718 2.98960 2.99728 3.02241 3.04792 3.05037 3.07315 3.09209 3.09769 3.11041 3.12504 3.14128 3.18267 3.18601 3.19431 3.20370 3.20975 3.22429 3.24014 3.29959 3.33231 3.33887 3.34615 3.38423 3.39042 3.39641 3.40915 3.43787 3.46881 3.53257 3.54816 3.56819 3.61991 3.67175 3.69399 3.77856 3.78293 3.78974 3.79778 3.80921 3.81481 3.82403 3.88528 3.91792 3.93674 3.96062 3.98026 3.99030 4.02243 4.07121 4.07547 4.12632 4.13358 4.18432 4.21255 4.29055 4.31255 4.33870 4.41014 4.58921 4.83413 4.87678 5.00289 5.02667 5.07703 5.10358 5.22261 5.26850 5.36284 5.38385 5.39727 5.66376 5.75620 5.82908 5.91826 8.04222 17.39235 17.56360 17.60203 23.54548 23.71648 23.81953 23.87277 23.89724 23.91927 23.92487 23.93268 23.93624 23.95510 23.96436 24.05673 24.07820 24.10133 24.16768 35.62837 35.69596 49.91800 49.94104 49.97718 50.06106 189.22580 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.067135 -0.068241 -0.345497 -0.215377 -0.214835 -0.046285 0.032254 -0.123589 0.349190 0.799276 0.107021 -0.040344 -0.642550 -0.687105 -0.243469 -0.211130 -0.607346 0.177826 0.287762 -0.302090 -0.263596 -0.210758 0.229693 0.175236 0.180984 0.178760 0.165217 0.183494 0.176470 0.169581 0.177648 0.179849 0.180014 0.179042 0.180533 0.179497 -0.00000 -2.55650729e+00 -2.04213200e-01 -2.04182661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4980 -0.5191 -5.1898 8.3323 -95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543 26.5369 -8.5020 -18.0348 -6.1974 10.8091 -1.3543 -43.6479 20.6893 -21.5044 -14.1118 -18.0984 13.5776 -3.7605 -12.0028 -22.2679 -10.9761 -5579.1060 -1841.7145 -1129.0742 -290.7617 204.7067 -28.2944 7.2815 44.2680 -11.8901 -1344.4002 -1200.9807 -465.9725 4.0093 54.7350 15.3004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1388.9838693 3.404E-9 9.654E-6 19.964828,-6.2116676,-13.7531604,4.9579585,-7.1073254,-1.7505287 C01 [X(C15H14N2O4S1)] -2.6425574 0.2831669 1.9191652 0.000002487 -0.000008856 -0.000004634 0.000003087 0.000002694 0.000003509 0.000010700 -0.000021457 0.000011184 -0.000011027 0.000001083 0.000004852 -0.000007149 0.000016410 0.000023455 -0.000006675 -0.000017352 0.000030075 0.000016826 0.000001154 0.000006885 0.000013230 -0.000005088 0.000022956 -0.000020191 -0.000005593 -0.000010953 0.000008222 -0.000002320 -0.000007404 -0.000001870 0.000013368 0.000023956 -0.000007331 0.000007744 -0.000038936 0.000006229 0.000003033 0.000006591 0.000001614 0.000000567 -0.000008708 0.000000522 -0.000005232 -0.000003382 -0.000001866 0.000005807 -0.000003783 -0.000002483 0.000017078 -0.000022518 0.000009963 0.000016021 -0.000018457 -0.000012142 -0.000014847 -0.000006014 -0.000002902 0.000004074 0.000000215 0.000003049 -0.000000532 0.000000039 0.000006567 -0.000006849 -0.000010032 -0.000004366 -0.000001212 -0.000004494 -0.000001145 -0.000002047 -0.000004226 0.000000043 -0.000000708 -0.000003755 -0.000001718 -0.000003210 -0.000001357 -0.000002413 0.000003195 0.000001261 0.000002044 0.000006919 -0.000008585 -0.000001840 -0.000000855 -0.000001445 -0.000000905 -0.000001261 0.000006823 0.000002117 -0.000001229 -0.000000002 0.000001572 -0.000003439 0.000000859 0.000002314 -0.000002233 0.000001461 -0.000001020 0.000003168 0.000005520 -0.000002091 -0.000001273 0.000002019 -0.000001451 0.000003279 0.000007023 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4099,2.0625,-.3998;-2.3356,-1.5926,-1.5509;-.3526,-.6902,-2.0747;4.869,-.0136,-.24;1.3166,-2.4267,1.6211;2.7333,.8748,-.2746;.9384,-.3384,.7141;-3.4906,-1.3041,-.7028;-3.1031,-.0294,-.0097;-1.8322,.3484,-.4271;-1.2163,1.4977,.0889;-1.3687,-.6416,-1.4213;-4.7402,-1.2197,-1.5603;-3.8268,.7331,.9001;-1.9389,2.2652,1.0021;-3.2309,1.8906,1.3936;1.462,.6944,.075;3.5672,-.1148,.0637;1.7871,-1.3278,1.0124;3.1454,-1.2713,.7176;5.3229,1.1663,-.9388;-.1111,-2.5327,1.8191;-3.5627,-2.1308,.0095;-5.6048,-1.0155,-.9235;-4.6453,-.4171,-2.2957;-4.9066,-2.1659,-2.0796;-4.8199,.4374,1.217;-1.4909,3.1562,1.4258;-3.7638,2.5099,2.1062;3.8252,-2.0742,.9632;5.1394,2.0624,-.3433;4.8278,1.2555,-1.9073;6.3927,1.0168,-1.0746;-.4758,-1.732,2.4643;-.2557,-3.4994,2.2984;-.6322,-2.505,.86; Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization pyriftalid CONF3 octanol EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4099,2.0625,-.3998;-2.3356,-1.5926,-1.5509;-.3526,-.6902,-2.0747;4.869,-.0136,-.24;1.3166,-2.4267,1.6211;2.7333,.8748,-.2746;.9384,-.3384,.7141;-3.4906,-1.3041,-.7028;-3.1031,-.0294,-.0097;-1.8322,.3484,-.4271;-1.2163,1.4977,.0889;-1.3687,-.6416,-1.4213;-4.7402,-1.2197,-1.5603;-3.8268,.7331,.9001;-1.9389,2.2652,1.0021;-3.2309,1.8906,1.3936;1.462,.6944,.075;3.5672,-.1148,.0637;1.7872,-1.3278,1.0124;3.1454,-1.2713,.7176;5.3229,1.1663,-.9388;-.1111,-2.5327,1.8191;-3.5627,-2.1308,.0095;-5.6048,-1.0155,-.9235;-4.6453,-.4171,-2.2957;-4.9066,-2.1659,-2.0796;-4.8199,.4374,1.217;-1.4909,3.1562,1.4258;-3.7638,2.5099,2.1062;3.8252,-2.0742,.9632;5.1394,2.0624,-.3433;4.8278,1.2555,-1.9073;6.3927,1.0168,-1.0746;-.4758,-1.732,2.4643;-.2557,-3.4994,2.2984;-.6322,-2.505,.86; Optimization pyriftalid CONF3 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7896 1.7899 1.4617 1.3624 1.209 1.3406 1.4444 1.3415 1.4452 1.3308 1.3376 1.3226 1.3372 1.5018 1.5179 1.0936 1.39 1.3902 1.4024 1.4775 1.3947 1.093 1.0927 1.0921 1.3922 1.0836 1.4011 1.0835 1.0842 1.394 1.391 1.0803 1.0915 1.0914 1.0887 1.0911 1.0887 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.74 111.5807 118.4517 117.9569 115.3907 115.7378 103.3801 109.4939 106.3033 115.214 110.9806 110.838 109.1457 129.2889 121.5608 120.9138 107.8666 131.2195 123.866 118.4218 117.6747 121.1257 108.0043 130.8611 109.4148 110.4561 110.2408 108.8801 108.5673 109.2434 117.7217 121.2479 121.0303 120.9026 119.6264 119.4657 121.1936 119.8378 118.9613 112.8409 119.4923 127.6643 119.4866 117.568 122.9434 118.9885 118.1618 122.8497 115.379 122.1931 122.4207 110.7256 110.7043 104.8869 109.9203 110.2454 110.2637 110.9385 104.8745 110.4439 110.2928 109.9551 110.2387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00301 0.00493 0.00500 0.00579 0.00820 0.01052 0.01099 0.01192 0.01334 0.01491 0.01593 0.01676 0.01872 0.01972 0.02055 0.02201 0.02383 0.02448 0.02667 0.02824 0.04002 0.04299 0.04432 0.04452 0.04670 0.05262 0.05325 0.05788 0.07018 0.08203 0.08293 0.08409 0.08422 0.09535 0.09993 0.10974 0.11304 0.11898 0.12292 0.12452 0.12584 0.12685 0.14481 0.15480 0.15741 0.16615 0.17019 0.17347 0.18543 0.18567 0.18595 0.18868 0.19035 0.19271 0.19938 0.20734 0.21272 0.21957 0.22623 0.23118 0.23354 0.23613 0.24763 0.25986 0.26629 0.27180 0.28450 0.30662 0.30756 0.32267 0.32736 0.33167 0.33613 0.33705 0.33715 0.33751 0.33760 0.33869 0.34280 0.34409 0.34450 0.35345 0.35593 0.35768 0.35817 0.35946 0.36069 0.36754 0.39924 0.40312 0.40851 0.42922 0.45054 0.46201 0.48441 0.50009 0.50867 0.51793 0.53449 0.55578 0.59796 0.83033 Angle between quadratic step and forces= 68.31 degrees. 1 2 0.00052163 0.00000019 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.38176 3.38250 2.76225 2.57452 2.28475 2.53332 2.72952 2.53499 2.73100 2.51484 2.52774 2.49944 2.52704 2.83800 2.86834 2.06667 2.62678 2.62719 2.65007 2.79211 2.63558 2.06547 2.06484 2.06369 2.63095 2.04776 2.64762 2.04743 2.04875 2.63424 2.62861 2.04152 2.06258 2.06245 2.05736 2.06184 2.05729 2.06329 1.79315 1.94745 2.06737 2.05874 2.01395 2.02001 1.80432 1.91103 1.85534 2.01086 1.93698 1.93449 1.90495 2.25652 2.12164 2.11034 1.88263 2.29021 2.16187 2.06685 2.05381 2.11404 1.88503 2.28396 1.90965 1.92782 1.92406 1.90032 1.89486 1.90666 2.05463 2.11617 2.11238 2.11015 2.08787 2.08507 2.11523 2.09156 2.07627 1.96945 2.08553 2.22816 2.08543 2.05195 2.14577 2.07674 2.06231 2.14413 2.01374 2.13267 2.13664 1.93253 1.93216 1.83062 1.91847 1.92415 1.92446 1.93624 1.83040 1.92761 1.92497 1.91908 1.92403 -1.06333 2.11812 3.07773 -0.07323 -0.00611 2.14551 -2.04708 -3.10436 0.02028 -0.00999 3.12277 1.07182 -1.06047 -3.13601 0.09219 -3.04803 -1.08785 3.11721 1.04463 3.13456 0.00326 -3.13296 0.01796 3.12251 -0.02999 -3.10343 0.03672 -0.01142 3.11659 -2.09562 1.03239 1.97118 -1.18400 3.13018 -1.06131 1.04753 -1.12881 0.96288 3.07172 1.08884 -3.10266 -0.99382 -3.12013 0.02340 0.03380 -3.10586 -3.13585 0.00787 -0.00932 3.13441 -3.13418 -0.03217 0.00496 3.10697 -0.02728 3.09512 3.11652 -0.04426 3.11187 -0.04449 0.00765 3.13448 -0.01543 -3.13968 3.12403 -0.00021 0.01628 3.14068 -3.11057 0.01383 3.14003 -0.01823 -0.01072 3.11421 3.12188 -0.00300 -0.01828 3.14002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00006 -0.00008 0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00050 -0.00029 0.00005 -0.00004 0.00013 0.00004 0.00002 -0.00060 -0.00025 -0.00016 -0.00011 0.00020 0.00019 0.00019 0.00075 0.00065 -0.00136 -0.00133 -0.00136 0.00020 0.00029 -0.00015 -0.00020 -0.00006 -0.00016 -0.00018 -0.00007 0.00004 0.00012 0.00008 0.00016 0.00009 0.00017 -0.00007 -0.00007 -0.00006 -0.00012 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 -0.00001 -0.00018 -0.00008 -0.00025 -0.00006 0.00001 0.00003 0.00009 0.00026 0.00004 0.00047 0.00026 0.00027 0.00066 0.00008 0.00047 -0.00016 -0.00007 0.00005 0.00014 0.00006 0.00008 -0.00000 0.00002 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0.00013 0.00004 0.00002 -0.00060 -0.00025 -0.00016 -0.00011 0.00020 0.00019 0.00019 0.00075 0.00065 -0.00136 -0.00133 -0.00136 0.00020 0.00029 -0.00015 -0.00020 -0.00006 -0.00016 -0.00018 -0.00007 0.00004 0.00012 0.00008 0.00016 0.00009 0.00017 -0.00007 -0.00007 -0.00006 -0.00012 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 -0.00001 -0.00018 -0.00008 -0.00025 -0.00006 0.00001 0.00003 0.00009 0.00026 0.00004 0.00047 0.00026 0.00027 0.00066 0.00008 0.00047 -0.00016 -0.00007 0.00005 0.00014 0.00006 0.00008 -0.00000 0.00002 -0.00010 -0.00012 -0.00019 -0.00021 -0.00004 0.00004 0.00002 0.00009 0.00024 0.00016 0.00013 0.00005 3.38177 3.38244 2.76225 2.57451 2.28475 2.53330 2.72952 2.53499 2.73096 2.51482 2.52770 2.49946 2.52703 2.83795 2.86835 2.06666 2.62682 2.62719 2.65011 2.79219 2.63556 2.06546 2.06485 2.06370 2.63095 2.04777 2.64762 2.04744 2.04875 2.63426 2.62861 2.04153 2.06258 2.06245 2.05736 2.06186 2.05730 2.06328 1.79314 1.94748 2.06743 2.05879 2.01400 2.02002 1.80433 1.91103 1.85535 2.01078 1.93708 1.93447 1.90496 2.25651 2.12164 2.11030 1.88262 2.29027 2.16179 2.06688 2.05386 2.11403 1.88500 2.28401 1.90968 1.92783 1.92409 1.90030 1.89482 1.90664 2.05466 2.11619 2.11233 2.11014 2.08784 2.08511 2.11521 2.09154 2.07630 1.96947 2.08555 2.22812 2.08548 2.05194 2.14573 2.07677 2.06230 2.14411 2.01377 2.13269 2.13661 1.93253 1.93215 1.83062 1.91849 1.92414 1.92446 1.93620 1.83041 1.92768 1.92496 1.91906 1.92402 -1.06384 2.11783 3.07778 -0.07327 -0.00598 2.14555 -2.04706 -3.10495 0.02003 -0.01015 3.12266 1.07202 -1.06028 -3.13582 0.09294 -3.04738 -1.08921 3.11588 1.04327 3.13475 0.00355 -3.13310 0.01776 3.12245 -0.03015 -3.10360 0.03666 -0.01138 3.11670 -2.09554 1.03255 1.97127 -1.18383 3.13011 -1.06138 1.04746 -1.12893 0.96277 3.07161 1.08877 -3.10272 -0.99387 -3.12015 0.02321 0.03371 -3.10611 -3.13591 0.00788 -0.00929 3.13450 -3.13392 -0.03213 0.00543 3.10723 -0.02701 3.09578 3.11660 -0.04379 3.11171 -0.04456 0.00770 3.13461 -0.01537 -3.13960 3.12403 -0.00019 0.01618 3.14056 -3.11076 0.01362 3.13999 -0.01819 -0.01070 3.11430 3.12212 -0.00284 -0.01815 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.002144 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.424117e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1971.6750152529 36 36 36 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 -0.0381521651 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311208 2.240699 0.000000 4.921259 7.491226 5.575813 0.000000 5.005845 4.908751 4.411405 4.680494 0.000000 2.612319 5.780239 3.900374 2.313365 4.062166 0.000000 2.698947 4.173961 3.093168 4.057809 2.307917 2.381481 0.000000 5.161375 1.461720 3.479361 8.471337 5.456190 6.608234 4.749329 0.000000 4.107255 2.325518 3.502310 7.975488 5.285847 5.912016 4.117410 1.501804 0.000000 2.822419 2.298587 2.445862 6.713589 4.670199 4.598306 3.074098 2.357314 1.390034 0.000000 1.789551 3.673096 3.195969 6.278839 4.915737 4.014970 2.899186 3.694493 2.429348 1.402358 0.000000 3.393935 1.362376 1.209036 6.379587 4.433204 4.521180 3.158191 2.336156 2.318511 1.477523 2.623047 0.000000 6.216409 2.433374 4.449265 9.774242 6.947148 7.867292 6.180293 1.517861 2.549800 3.492801 4.745755 3.423553 0.000000 4.626727 3.693223 4.790094 8.801946 6.079318 6.665955 4.887691 2.613891 1.390248 2.426506 2.838501 3.649735 3.271335 0.000000 2.742904 4.643061 4.551684 7.285825 5.744119 5.039121 3.891098 4.249069 2.764854 2.393443 1.394691 3.827198 5.153501 2.433488 0.000000 4.062238 4.648040 5.193691 8.479595 6.274557 6.275903 4.776335 3.829919 2.381570 2.765875 2.432129 4.219389 4.547286 1.392239 1.401061 0.000000 1.789943 4.721864 3.135532 3.494009 3.486088 1.330795 1.322646 5.397021 4.622945 3.350193 2.796279 3.469414 6.693746 5.352909 3.859160 5.019287 0.000000 3.863121 6.295590 4.502148 1.340577 3.582735 1.337621 2.717332 7.198302 6.671307 5.441436 5.048112 5.181337 8.536530 7.489314 6.071431 7.211448 2.255397 0.000000 3.922363 4.861910 3.809948 3.576844 1.341458 2.720922 1.337250 5.549575 5.161922 4.240460 4.225822 4.043927 7.016946 5.981314 5.176198 5.973622 2.252502 2.353764 0.000000 4.454812 5.940600 4.513412 2.338810 2.344295 2.400084 2.396059 6.786415 6.412110 5.358172 5.204575 5.034724 8.208196 7.256854 6.199809 7.149242 2.666592 1.393979 1.390999 0.000000 5.023023 8.163258 6.078548 1.444401 5.959300 2.689221 4.921397 9.156244 8.560995 7.219843 6.627785 6.948302 10.360792 9.342673 7.596588 8.895638 4.019549 2.393418 4.746493 3.664318 0.000000 5.129387 4.146000 4.314466 5.948733 1.445183 4.907724 2.671561 4.392150 4.308542 4.038356 4.523264 3.957001 5.879908 5.031576 5.198894 5.429559 3.991339 4.738959 2.388676 3.661797 7.128567 0.000000 5.790736 2.056741 4.089415 8.697034 5.147012 6.982423 4.895754 1.093636 2.151187 3.054739 4.321799 3.013008 2.163549 3.010836 4.790322 4.265866 5.764870 7.409644 5.501944 6.799856 9.524879 3.917870 0.000000 6.776789 3.378462 5.386643 10.543779 7.508065 8.574280 6.778843 2.145104 2.840025 4.042132 5.157482 4.281555 1.092997 3.089421 5.282999 4.410181 7.338967 9.268844 7.647602 8.906383 11.143355 6.324889 2.506881 0.000000 5.941216 2.696479 4.307020 9.742226 7.411019 7.758734 6.343668 2.158029 2.784657 3.462795 4.594608 3.398676 1.092667 3.493696 5.039364 4.575680 6.644933 8.550078 7.290365 8.396683 10.183980 6.478122 3.069601 1.778054 0.000000 6.997608 2.686704 4.787106 10.177431 7.245116 8.418610 6.731152 2.154863 3.478791 4.301663 5.634067 3.908168 1.092058 4.295248 6.159508 5.597009 7.306409 8.978160 7.420932 8.570870 10.818881 6.191286 2.484328 1.774084 1.781309 0.000000 5.710208 4.237195 5.662460 9.808243 6.783956 7.711535 5.832034 2.912942 2.161025 3.411398 3.922105 4.476092 3.235098 1.083630 3.418719 2.160556 6.390066 8.484050 6.841834 8.161776 10.394967 5.599718 3.103915 2.703461 3.619340 4.201472 0.000000 2.853449 5.667843 5.323874 7.298681 6.252047 5.093126 4.315113 5.331339 3.848021 3.381331 2.147796 4.747972 6.214735 3.406398 1.083456 2.151802 4.074868 6.175684 5.569757 6.449739 7.481891 5.867021 5.852348 6.312336 6.047099 7.230413 4.303209 0.000000 4.888853 5.678464 6.273553 9.295107 7.100402 7.110207 5.671163 4.744658 3.370707 3.849874 3.403532 5.302051 5.320443 2.148419 2.146945 1.084151 5.893343 8.050185 6.836497 7.997692 9.677091 6.233244 5.096396 4.999701 5.359217 6.378916 2.490285 2.459022 0.000000 5.534786 6.671469 5.347763 2.604506 2.617354 3.379541 3.377690 7.542577 7.289018 6.309366 6.240239 5.891938 8.970236 8.150959 7.215049 8.105179 3.746833 2.171394 2.171017 1.080328 4.044900 4.054286 7.449407 9.674966 9.225820 9.247295 9.006139 7.472078 8.939492 0.000000 4.729756 8.407878 6.382542 2.096053 6.214891 2.684034 4.952826 9.270348 8.510311 7.179664 6.395353 7.129420 10.481407 9.149021 7.207827 8.550318 3.945786 2.716143 4.956701 4.026837 1.091470 7.304678 9.666070 11.191359 10.281023 11.036993 10.210901 6.948847 9.244856 4.532718 0.000000 4.737191 7.717052 5.536316 2.095741 6.191702 2.682777 4.953770 8.786269 8.255372 6.882525 6.369831 6.498606 9.889097 9.113491 7.434513 8.731667 3.946236 2.711386 4.944083 4.013202 1.091403 7.254591 9.248838 10.722109 9.627462 10.319619 10.173928 7.392407 9.565449 4.509093 1.787233 0.000000 6.110830 9.122446 7.029496 2.019797 6.700085 3.748474 5.897915 10.158984 9.612442 8.277371 7.712485 7.944179 11.365745 10.412366 8.676780 9.973438 5.073164 3.249502 5.573468 4.358020 1.088706 7.954304 10.497224 12.169317 11.197538 11.781952 11.459044 8.542838 10.747192 4.505361 1.788570 1.788714 0.000000 4.835897 4.427247 4.658668 6.231655 2.099048 4.959438 2.646753 4.393541 3.990326 3.811606 4.077091 4.133294 5.886051 4.444430 4.500736 4.675523 3.918096 4.972366 2.718856 4.046717 7.321610 1.091079 3.964108 6.188465 6.463070 6.361467 5.013312 5.099354 5.378999 4.568277 7.335563 7.494292 8.200943 0.000000 6.217565 4.772814 5.198591 6.697596 2.020276 5.889752 3.731996 4.928689 5.047431 4.971868 5.547674 4.821024 6.340195 5.711602 6.143655 6.222760 5.048010 5.573568 3.246999 4.362416 7.960473 1.088672 4.248359 6.720354 7.062225 6.525129 6.123682 6.825236 6.961034 4.524169 8.186548 8.132631 8.716314 1.788736 0.000000 4.851264 3.089782 3.461794 6.138452 2.093560 4.902793 2.679901 3.472089 3.604250 3.352364 4.117983 3.036275 4.938209 4.548893 4.947985 5.134127 3.903603 4.897177 2.694856 3.976452 7.223360 1.091849 3.074273 5.488711 5.515667 5.198798 5.130477 5.753782 6.042317 4.479364 7.457879 7.184067 8.092854 1.787659 1.788780 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5201,-2.1003,.1942;-2.4056,1.3388,1.5488;-.4101,.4639,2.0713;4.8984,.1374,.3971;1.3269,2.5799,-1.3878;2.7988,-.8252,.2674;.9963,.4073,-.683;-3.5163,1.0864,.6327;-3.0543,-.1071,-.1531;-1.7861,-.4755,.2807;-1.1076,-1.552,-.3086;-1.3985,.4378,1.3756;-4.7927,.8821,1.4283;-3.7136,-.8107,-1.1546;-1.7654,-2.2602,-1.314;-3.0556,-1.898,-1.7231;1.5354,-.6593,-.1162;3.6059,.2193,.051;1.8167,1.4485,-.8591;3.1642,1.4139,-.5157;5.3713,-1.0832,1.0076;-.0954,2.6528,-1.6333;-3.5937,1.9702,-.0068;-5.6244,.7051,.7416;-4.6942,.0212,2.0938;-5.0147,1.7719,2.0213;-4.705,-.5231,-1.4843;-1.268,-3.0936,-1.7955;-3.5373,-2.4698,-2.5081;3.8212,2.2589,-.6624;5.2448,-1.9287,.3291;4.8443,-1.2756,1.9438;6.4287,-.9087,1.1991;-.4046,1.9003,-2.3603;-.2594,3.6526,-2.0317;-.6503,2.5215,-.7022; 0.4847778 0.1764777 0.1595219 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98386932073 -1388.98386932064 0.000000000090 -1388.98386932 2 1.384451984457e+03 -7.204259571723e+03 2.459182538987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11135 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= 790000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.11D+02 4.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.62D+01 1.02D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 6.18D-01 1.05D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.93D-03 5.89D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.51D-06 2.01D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.65D-08 7.44D-06. 50 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.69D-11 5.02D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.37D-14 2.33D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 7.70D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.403 -10.336 298.899 47.351 11.764 239.247 412.941 -15.277 346.742 59.703 9.725 278.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72674.700S Sat Sep 7 02:31:54 2024 -88.87113 -19.17562 -19.17156 -19.17146 -19.12160 -14.32085 -14.31855 -10.31528 -10.28694 -10.28648 -10.28383 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20591 -10.19685 -10.19522 -10.19443 -10.17975 -10.16922 -7.95739 -5.92139 -5.91717 -5.91141 -1.11725 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 -0.73541 -0.69847 -0.66794 -0.66080 -0.63538 -0.62486 -0.61954 -0.57120 -0.55951 -0.54623 -0.52869 -0.50606 -0.50158 -0.49420 -0.49189 -0.48597 -0.47759 -0.47386 -0.46290 -0.45435 -0.44885 -0.43610 -0.42969 -0.41852 -0.41411 -0.40977 -0.40312 -0.39292 -0.38503 -0.38201 -0.37053 -0.36848 -0.36398 -0.36194 -0.35767 -0.34683 -0.32040 -0.31384 -0.29929 -0.29124 -0.28520 -0.28063 -0.27496 -0.26521 -0.23526 -0.07041 -0.03937 -0.02969 -0.01888 0.00129 0.00984 0.01451 0.01965 0.02294 0.02704 0.03101 0.03290 0.03810 0.04031 0.04170 0.04495 0.04786 0.05552 0.05993 0.06410 0.06584 0.07074 0.07158 0.07789 0.08029 0.08148 0.08783 0.09225 0.09619 0.09774 0.10299 0.10398 0.10875 0.11437 0.11521 0.11991 0.12852 0.12962 0.13030 0.13578 0.13920 0.14231 0.14323 0.14650 0.15125 0.15520 0.15678 0.15974 0.16134 0.16209 0.16693 0.16979 0.17320 0.17732 0.17848 0.18373 0.18837 0.19032 0.19385 0.19575 0.19874 0.20191 0.20596 0.20798 0.21078 0.21189 0.21496 0.21942 0.22376 0.22843 0.23128 0.23417 0.23541 0.23979 0.24196 0.24424 0.24795 0.25155 0.25463 0.25765 0.26101 0.26294 0.26679 0.26985 0.27162 0.27200 0.27949 0.28177 0.28208 0.28663 0.29176 0.29352 0.29739 0.30084 0.30252 0.30756 0.30932 0.31474 0.31686 0.32042 0.32108 0.33229 0.33608 0.33948 0.34185 0.34519 0.34865 0.35316 0.35520 0.35820 0.35934 0.36751 0.37358 0.38108 0.38266 0.39087 0.39712 0.40277 0.40922 0.41339 0.42166 0.42378 0.43338 0.43394 0.44410 0.44694 0.45084 0.45526 0.45709 0.46719 0.47695 0.48368 0.48754 0.49747 0.50233 0.51158 0.52596 0.53588 0.54278 0.55225 0.55977 0.56517 0.57092 0.57513 0.57744 0.58759 0.59399 0.60117 0.60758 0.61511 0.62038 0.62464 0.63149 0.63813 0.64433 0.64745 0.65297 0.65657 0.65911 0.66671 0.67101 0.68109 0.68642 0.69703 0.69930 0.70424 0.71281 0.71869 0.72452 0.72691 0.73270 0.73958 0.74076 0.74755 0.75275 0.75900 0.76323 0.76664 0.77451 0.78622 0.79183 0.79586 0.80141 0.82510 0.82923 0.83901 0.84542 0.85519 0.86269 0.87697 0.88499 0.89208 0.90295 0.91072 0.92202 0.93236 0.93535 0.94013 0.95315 0.95777 0.96364 0.96817 0.97635 0.99007 0.99374 1.00027 1.01187 1.01450 1.01642 1.02779 1.03147 1.03639 1.04211 1.05229 1.05436 1.06778 1.08034 1.08370 1.09047 1.09805 1.10543 1.11230 1.13149 1.13891 1.14142 1.15730 1.16111 1.17598 1.18035 1.19220 1.19958 1.21188 1.21890 1.24099 1.25643 1.26786 1.27057 1.28616 1.29840 1.30587 1.32164 1.32783 1.33269 1.34337 1.34659 1.36662 1.38328 1.38523 1.39260 1.39848 1.41030 1.43703 1.45199 1.46262 1.47289 1.48475 1.49269 1.51341 1.52488 1.53025 1.53513 1.53950 1.54783 1.55437 1.55658 1.56675 1.56818 1.59016 1.59330 1.60141 1.61121 1.61420 1.62689 1.63521 1.64298 1.64969 1.65470 1.66741 1.67255 1.68065 1.69281 1.70752 1.71138 1.71284 1.72536 1.73251 1.74641 1.74909 1.75289 1.76155 1.77699 1.79810 1.79923 1.81057 1.82265 1.83811 1.85475 1.86042 1.88218 1.88500 1.90457 1.90720 1.91887 1.92774 1.92897 1.93836 1.94724 1.95323 1.95966 1.97581 1.98733 1.99543 2.00289 2.01336 2.01896 2.02954 2.04101 2.04396 2.05518 2.08857 2.10379 2.11306 2.11699 2.12317 2.13305 2.14377 2.16272 2.17938 2.18682 2.20183 2.22124 2.24927 2.27209 2.27695 2.29198 2.30493 2.35230 2.35668 2.36616 2.37255 2.37762 2.40851 2.43799 2.45026 2.46676 2.47111 2.49353 2.50124 2.51902 2.52736 2.53379 2.54382 2.54859 2.56097 2.56852 2.58382 2.60819 2.61145 2.61973 2.63162 2.66367 2.66787 2.68775 2.70680 2.71047 2.71367 2.72933 2.73338 2.74452 2.75294 2.76026 2.76455 2.77032 2.77815 2.78664 2.79847 2.80404 2.81285 2.81738 2.83181 2.83621 2.84987 2.85730 2.86646 2.87519 2.87875 2.90685 2.92571 2.94383 2.95034 2.96718 2.98960 2.99728 3.02241 3.04792 3.05037 3.07315 3.09209 3.09769 3.11041 3.12504 3.14128 3.18267 3.18601 3.19431 3.20370 3.20975 3.22429 3.24014 3.29959 3.33231 3.33887 3.34615 3.38423 3.39042 3.39641 3.40915 3.43787 3.46881 3.53257 3.54816 3.56819 3.61991 3.67175 3.69399 3.77856 3.78293 3.78974 3.79778 3.80921 3.81481 3.82403 3.88528 3.91792 3.93674 3.96062 3.98026 3.99030 4.02243 4.07121 4.07547 4.12632 4.13358 4.18432 4.21255 4.29055 4.31255 4.33870 4.41014 4.58921 4.83413 4.87678 5.00289 5.02667 5.07703 5.10358 5.22261 5.26850 5.36284 5.38385 5.39727 5.66376 5.75620 5.82908 5.91826 8.04222 17.39235 17.56360 17.60203 23.54548 23.71648 23.81953 23.87277 23.89724 23.91927 23.92487 23.93268 23.93624 23.95510 23.96436 24.05673 24.07820 24.10133 24.16768 35.62837 35.69596 49.91800 49.94104 49.97718 50.06106 189.22580 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.067135 -0.068241 -0.345497 -0.215377 -0.214835 -0.046285 0.032254 -0.123589 0.349190 0.799276 0.107021 -0.040344 -0.642550 -0.687105 -0.243469 -0.211130 -0.607346 0.177826 0.287762 -0.302090 -0.263596 -0.210758 0.229693 0.175236 0.180984 0.178760 0.165217 0.183494 0.176470 0.169581 0.177648 0.179849 0.180014 0.179042 0.180533 0.179497 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C -0.067135 -0.068241 -0.345497 -0.215377 -0.214835 -0.046285 0.032254 0.106104 0.349190 0.799276 0.107021 -0.040344 -0.107571 -0.521887 -0.059975 -0.034660 -0.607346 0.177826 0.287762 -0.132509 0.273914 0.328314 -0.00000 -2.55650722e+00 -2.04213271e-01 -2.04182663e+00 3.90402889e+02 -1.03362513e+01 2.98898962e+02 4.73511754e+01 1.17644602e+01 2.39246650e+02 -0.0015 -0.0012 -0.0002 5.8836 9.0580 14.5985 23.3952 39.0546 43.5291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4923 38.9469 43.2988 73.4641 84.7184 119.2664 121.1436 141.9908 153.7345 159.5680 179.3836 190.3360 199.1501 205.4194 233.8491 245.9515 252.6044 256.9971 294.4889 322.2260 352.2113 379.5986 421.3276 434.0668 448.3390 498.5572 506.7340 538.6559 585.6562 597.7331 620.5193 629.4155 648.9728 672.7029 692.1845 703.9638 716.5126 766.0867 799.6819 801.9461 818.0335 832.6793 860.4095 911.7759 916.8386 931.7100 943.3332 1000.7395 1010.5700 1017.8236 1030.3210 1050.2849 1069.3502 1071.6438 1104.5652 1126.8052 1163.5736 1170.4017 1172.1930 1179.1769 1195.3502 1199.8697 1210.5291 1232.6311 1262.8834 1303.0659 1319.0638 1332.3414 1349.9495 1365.4286 1389.3985 1405.1220 1417.5391 1454.3466 1471.9258 1478.6186 1480.1381 1480.8000 1480.9931 1484.1762 1490.7253 1494.0834 1497.0207 1572.1478 1598.3259 1620.4647 1629.2123 1762.1632 3036.4061 3046.3094 3046.7691 3060.9434 3111.5225 3116.7551 3125.3884 3125.5642 3152.4270 3152.5418 3178.4590 3189.6582 3198.3477 3227.8445 5.2696 5.6822 5.8496 2.9730 4.9646 4.8366 3.6843 5.0799 4.0749 3.5019 3.5213 1.5615 1.9708 5.3704 3.9655 2.3212 1.1612 2.8125 3.6699 5.2326 6.9045 5.0934 6.0389 5.0286 10.8239 4.0130 7.1601 5.3145 7.2538 5.9586 6.1456 5.8337 4.4932 5.3794 4.5011 11.7693 3.5587 2.4911 1.7197 5.5646 4.0463 2.4702 3.9843 7.6353 6.8643 1.3746 3.8697 9.8479 1.3505 8.9395 2.9203 3.2699 2.2120 2.3158 1.9345 2.2726 2.0210 1.2658 1.2971 2.0135 1.7911 1.5343 1.7413 1.8657 2.0070 8.5499 6.4240 2.2702 1.4715 3.6221 3.4887 1.2570 2.5376 2.8698 1.0833 1.0809 1.0435 1.0776 1.0824 1.0574 1.3394 2.3139 1.4729 10.1524 7.3684 7.3467 6.9478 12.9990 1.0343 1.0295 1.0295 1.0853 1.1028 1.1045 1.1083 1.1085 1.1067 1.1065 1.0882 1.0923 1.0973 1.0947 0.0016 0.0051 0.0065 0.0095 0.0210 0.0405 0.0319 0.0603 0.0567 0.0525 0.0668 0.0333 0.0461 0.1335 0.1278 0.0827 0.0437 0.1094 0.1875 0.3201 0.5047 0.4324 0.6316 0.5582 1.2819 0.5877 1.0833 0.9085 1.4659 1.2543 1.3942 1.3617 1.1150 1.4343 1.2706 3.4364 1.0764 0.8614 0.6479 2.1085 1.5953 1.0091 1.7379 3.7399 3.3996 0.7031 2.0289 5.8108 0.8126 5.4564 1.8265 2.1252 1.4903 1.5669 1.3906 1.7001 1.6121 1.0216 1.0501 1.6495 1.5079 1.3014 1.5034 1.6702 1.8860 8.5535 6.5854 2.3743 1.5800 3.9788 3.9679 1.4622 3.0044 3.5763 1.3829 1.3923 1.3470 1.3921 1.3988 1.3723 1.7537 3.0433 1.9448 14.7844 11.0906 11.3664 10.8655 23.7822 5.6182 5.6291 5.6305 5.9913 6.2907 6.3214 6.3782 6.3805 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4099,2.0625,-.3998;-2.3356,-1.5926,-1.5509;-.3526,-.6902,-2.0747;4.869,-.0136,-.24;1.3166,-2.4267,1.6211;2.7333,.8748,-.2746;.9384,-.3384,.7141;-3.4906,-1.3041,-.7028;-3.1031,-.0294,-.0097;-1.8322,.3484,-.4271;-1.2163,1.4977,.0889;-1.3687,-.6416,-1.4213;-4.7402,-1.2197,-1.5603;-3.8268,.7331,.9001;-1.9389,2.2652,1.0021;-3.2309,1.8906,1.3936;1.462,.6944,.075;3.5672,-.1148,.0637;1.7872,-1.3278,1.0124;3.1454,-1.2713,.7176;5.3229,1.1663,-.9388;-.1111,-2.5327,1.8191;-3.5627,-2.1308,.0095;-5.6048,-1.0155,-.9235;-4.6453,-.4171,-2.2957;-4.9066,-2.1659,-2.0796;-4.8199,.4374,1.217;-1.4909,3.1562,1.4258;-3.7638,2.5099,2.1062;3.8252,-2.0742,.9632;5.1394,2.0624,-.3433;4.8278,1.2555,-1.9073;6.3927,1.0168,-1.0746;-.4758,-1.732,2.4643;-.2557,-3.4994,2.2984;-.6322,-2.505,.86; 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 pyriftalid CONF3 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 598 A 576 A 576 918 598 83 83 1971.6750152529 36 36 36 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 -0.0381521651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311208 2.240699 0.000000 4.921259 7.491226 5.575813 0.000000 5.005845 4.908751 4.411405 4.680494 0.000000 2.612319 5.780239 3.900374 2.313365 4.062166 0.000000 2.698947 4.173961 3.093168 4.057809 2.307917 2.381481 0.000000 5.161375 1.461720 3.479361 8.471337 5.456190 6.608234 4.749329 0.000000 4.107255 2.325518 3.502310 7.975488 5.285847 5.912016 4.117410 1.501804 0.000000 2.822419 2.298587 2.445862 6.713589 4.670199 4.598306 3.074098 2.357314 1.390034 0.000000 1.789551 3.673096 3.195969 6.278839 4.915737 4.014970 2.899186 3.694493 2.429348 1.402358 0.000000 3.393935 1.362376 1.209036 6.379587 4.433204 4.521180 3.158191 2.336156 2.318511 1.477523 2.623047 0.000000 6.216409 2.433374 4.449265 9.774242 6.947148 7.867292 6.180293 1.517861 2.549800 3.492801 4.745755 3.423553 0.000000 4.626727 3.693223 4.790094 8.801946 6.079318 6.665955 4.887691 2.613891 1.390248 2.426506 2.838501 3.649735 3.271335 0.000000 2.742904 4.643061 4.551684 7.285825 5.744119 5.039121 3.891098 4.249069 2.764854 2.393443 1.394691 3.827198 5.153501 2.433488 0.000000 4.062238 4.648040 5.193691 8.479595 6.274557 6.275903 4.776335 3.829919 2.381570 2.765875 2.432129 4.219389 4.547286 1.392239 1.401061 0.000000 1.789943 4.721864 3.135532 3.494009 3.486088 1.330795 1.322646 5.397021 4.622945 3.350193 2.796279 3.469414 6.693746 5.352909 3.859160 5.019287 0.000000 3.863121 6.295590 4.502148 1.340577 3.582735 1.337621 2.717332 7.198302 6.671307 5.441436 5.048112 5.181337 8.536530 7.489314 6.071431 7.211448 2.255397 0.000000 3.922363 4.861910 3.809948 3.576844 1.341458 2.720922 1.337250 5.549575 5.161922 4.240460 4.225822 4.043927 7.016946 5.981314 5.176198 5.973622 2.252502 2.353764 0.000000 4.454812 5.940600 4.513412 2.338810 2.344295 2.400084 2.396059 6.786415 6.412110 5.358172 5.204575 5.034724 8.208196 7.256854 6.199809 7.149242 2.666592 1.393979 1.390999 0.000000 5.023023 8.163258 6.078548 1.444401 5.959300 2.689221 4.921397 9.156244 8.560995 7.219843 6.627785 6.948302 10.360792 9.342673 7.596588 8.895638 4.019549 2.393418 4.746493 3.664318 0.000000 5.129387 4.146000 4.314466 5.948733 1.445183 4.907724 2.671561 4.392150 4.308542 4.038356 4.523264 3.957001 5.879908 5.031576 5.198894 5.429559 3.991339 4.738959 2.388676 3.661797 7.128567 0.000000 5.790736 2.056741 4.089415 8.697034 5.147012 6.982423 4.895754 1.093636 2.151187 3.054739 4.321799 3.013008 2.163549 3.010836 4.790322 4.265866 5.764870 7.409644 5.501944 6.799856 9.524879 3.917870 0.000000 6.776789 3.378462 5.386643 10.543779 7.508065 8.574280 6.778843 2.145104 2.840025 4.042132 5.157482 4.281555 1.092997 3.089421 5.282999 4.410181 7.338967 9.268844 7.647602 8.906383 11.143355 6.324889 2.506881 0.000000 5.941216 2.696479 4.307020 9.742226 7.411019 7.758734 6.343668 2.158029 2.784657 3.462795 4.594608 3.398676 1.092667 3.493696 5.039364 4.575680 6.644933 8.550078 7.290365 8.396683 10.183980 6.478122 3.069601 1.778054 0.000000 6.997608 2.686704 4.787106 10.177431 7.245116 8.418610 6.731152 2.154863 3.478791 4.301663 5.634067 3.908168 1.092058 4.295248 6.159508 5.597009 7.306409 8.978160 7.420932 8.570870 10.818881 6.191286 2.484328 1.774084 1.781309 0.000000 5.710208 4.237195 5.662460 9.808243 6.783956 7.711535 5.832034 2.912942 2.161025 3.411398 3.922105 4.476092 3.235098 1.083630 3.418719 2.160556 6.390066 8.484050 6.841834 8.161776 10.394967 5.599718 3.103915 2.703461 3.619340 4.201472 0.000000 2.853449 5.667843 5.323874 7.298681 6.252047 5.093126 4.315113 5.331339 3.848021 3.381331 2.147796 4.747972 6.214735 3.406398 1.083456 2.151802 4.074868 6.175684 5.569757 6.449739 7.481891 5.867021 5.852348 6.312336 6.047099 7.230413 4.303209 0.000000 4.888853 5.678464 6.273553 9.295107 7.100402 7.110207 5.671163 4.744658 3.370707 3.849874 3.403532 5.302051 5.320443 2.148419 2.146945 1.084151 5.893343 8.050185 6.836497 7.997692 9.677091 6.233244 5.096396 4.999701 5.359217 6.378916 2.490285 2.459022 0.000000 5.534786 6.671469 5.347763 2.604506 2.617354 3.379541 3.377690 7.542577 7.289018 6.309366 6.240239 5.891938 8.970236 8.150959 7.215049 8.105179 3.746833 2.171394 2.171017 1.080328 4.044900 4.054286 7.449407 9.674966 9.225820 9.247295 9.006139 7.472078 8.939492 0.000000 4.729756 8.407878 6.382542 2.096053 6.214891 2.684034 4.952826 9.270348 8.510311 7.179664 6.395353 7.129420 10.481407 9.149021 7.207827 8.550318 3.945786 2.716143 4.956701 4.026837 1.091470 7.304678 9.666070 11.191359 10.281023 11.036993 10.210901 6.948847 9.244856 4.532718 0.000000 4.737191 7.717052 5.536316 2.095741 6.191702 2.682777 4.953770 8.786269 8.255372 6.882525 6.369831 6.498606 9.889097 9.113491 7.434513 8.731667 3.946236 2.711386 4.944083 4.013202 1.091403 7.254591 9.248838 10.722109 9.627462 10.319619 10.173928 7.392407 9.565449 4.509093 1.787233 0.000000 6.110830 9.122446 7.029496 2.019797 6.700085 3.748474 5.897915 10.158984 9.612442 8.277371 7.712485 7.944179 11.365745 10.412366 8.676780 9.973438 5.073164 3.249502 5.573468 4.358020 1.088706 7.954304 10.497224 12.169317 11.197538 11.781952 11.459044 8.542838 10.747192 4.505361 1.788570 1.788714 0.000000 4.835897 4.427247 4.658668 6.231655 2.099048 4.959438 2.646753 4.393541 3.990326 3.811606 4.077091 4.133294 5.886051 4.444430 4.500736 4.675523 3.918096 4.972366 2.718856 4.046717 7.321610 1.091079 3.964108 6.188465 6.463070 6.361467 5.013312 5.099354 5.378999 4.568277 7.335563 7.494292 8.200943 0.000000 6.217565 4.772814 5.198591 6.697596 2.020276 5.889752 3.731996 4.928689 5.047431 4.971868 5.547674 4.821024 6.340195 5.711602 6.143655 6.222760 5.048010 5.573568 3.246999 4.362416 7.960473 1.088672 4.248359 6.720354 7.062225 6.525129 6.123682 6.825236 6.961034 4.524169 8.186548 8.132631 8.716314 1.788736 0.000000 4.851264 3.089782 3.461794 6.138452 2.093560 4.902793 2.679901 3.472089 3.604250 3.352364 4.117983 3.036275 4.938209 4.548893 4.947985 5.134127 3.903603 4.897177 2.694856 3.976452 7.223360 1.091849 3.074273 5.488711 5.515667 5.198798 5.130477 5.753782 6.042317 4.479364 7.457879 7.184067 8.092854 1.787659 1.788780 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5201,-2.1003,.1942;-2.4056,1.3388,1.5488;-.4101,.4639,2.0713;4.8984,.1374,.3971;1.3269,2.5799,-1.3878;2.7988,-.8252,.2674;.9963,.4073,-.683;-3.5163,1.0864,.6327;-3.0543,-.1071,-.1531;-1.7861,-.4755,.2807;-1.1076,-1.552,-.3086;-1.3985,.4378,1.3756;-4.7927,.8821,1.4283;-3.7136,-.8107,-1.1546;-1.7654,-2.2602,-1.314;-3.0556,-1.898,-1.7231;1.5354,-.6593,-.1162;3.6059,.2193,.051;1.8167,1.4485,-.8591;3.1642,1.4139,-.5157;5.3713,-1.0832,1.0076;-.0954,2.6528,-1.6333;-3.5937,1.9702,-.0068;-5.6244,.7051,.7416;-4.6942,.0212,2.0938;-5.0147,1.7719,2.0213;-4.705,-.5231,-1.4843;-1.268,-3.0936,-1.7955;-3.5373,-2.4698,-2.5081;3.8212,2.2589,-.6624;5.2448,-1.9287,.3291;4.8443,-1.2756,1.9438;6.4287,-.9087,1.1991;-.4046,1.9003,-2.3603;-.2594,3.6526,-2.0317;-.6503,2.5215,-.7022; 0.4847778 0.1764777 0.1595219 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98386932080 -1388.98386932076 0.000000000042 -1388.98386932 2 1.384451984459e+03 -7.204259571583e+03 2.459182538844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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. PT1004.600S Sat Sep 7 02:34:03 2024 -88.87113 -19.17562 -19.17156 -19.17146 -19.12160 -14.32085 -14.31855 -10.31528 -10.28694 -10.28648 -10.28383 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20591 -10.19685 -10.19522 -10.19443 -10.17975 -10.16922 -7.95739 -5.92139 -5.91717 -5.91141 -1.11725 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 -0.73541 -0.69847 -0.66794 -0.66080 -0.63538 -0.62486 -0.61954 -0.57120 -0.55951 -0.54623 -0.52869 -0.50606 -0.50158 -0.49420 -0.49189 -0.48597 -0.47759 -0.47386 -0.46290 -0.45435 -0.44885 -0.43610 -0.42969 -0.41852 -0.41411 -0.40977 -0.40312 -0.39292 -0.38503 -0.38201 -0.37053 -0.36848 -0.36398 -0.36194 -0.35767 -0.34683 -0.32040 -0.31384 -0.29929 -0.29124 -0.28520 -0.28063 -0.27496 -0.26521 -0.23526 -0.07041 -0.03937 -0.02969 -0.01888 0.00129 0.00984 0.01451 0.01965 0.02294 0.02704 0.03101 0.03290 0.03810 0.04031 0.04170 0.04495 0.04786 0.05552 0.05993 0.06410 0.06584 0.07074 0.07158 0.07789 0.08029 0.08148 0.08783 0.09225 0.09619 0.09774 0.10299 0.10398 0.10875 0.11437 0.11521 0.11991 0.12852 0.12962 0.13030 0.13578 0.13920 0.14231 0.14323 0.14650 0.15125 0.15520 0.15678 0.15974 0.16134 0.16209 0.16693 0.16979 0.17320 0.17732 0.17848 0.18373 0.18837 0.19032 0.19385 0.19575 0.19874 0.20191 0.20596 0.20798 0.21078 0.21189 0.21496 0.21942 0.22376 0.22843 0.23128 0.23417 0.23541 0.23979 0.24196 0.24424 0.24795 0.25155 0.25463 0.25765 0.26101 0.26294 0.26679 0.26985 0.27162 0.27200 0.27949 0.28177 0.28208 0.28663 0.29176 0.29352 0.29739 0.30084 0.30252 0.30756 0.30932 0.31474 0.31686 0.32042 0.32108 0.33229 0.33608 0.33948 0.34185 0.34519 0.34865 0.35316 0.35520 0.35820 0.35934 0.36751 0.37358 0.38108 0.38266 0.39087 0.39712 0.40277 0.40922 0.41339 0.42166 0.42378 0.43338 0.43394 0.44410 0.44694 0.45084 0.45526 0.45709 0.46719 0.47695 0.48368 0.48754 0.49747 0.50233 0.51158 0.52596 0.53588 0.54278 0.55225 0.55977 0.56517 0.57092 0.57513 0.57744 0.58759 0.59399 0.60117 0.60758 0.61511 0.62038 0.62464 0.63149 0.63813 0.64433 0.64745 0.65297 0.65657 0.65911 0.66671 0.67101 0.68109 0.68642 0.69703 0.69930 0.70424 0.71281 0.71869 0.72452 0.72691 0.73270 0.73958 0.74076 0.74755 0.75275 0.75900 0.76323 0.76664 0.77451 0.78622 0.79183 0.79586 0.80141 0.82510 0.82923 0.83901 0.84542 0.85519 0.86269 0.87697 0.88499 0.89208 0.90295 0.91072 0.92202 0.93236 0.93535 0.94013 0.95315 0.95777 0.96364 0.96817 0.97635 0.99007 0.99374 1.00027 1.01187 1.01450 1.01642 1.02779 1.03147 1.03639 1.04211 1.05229 1.05436 1.06778 1.08034 1.08370 1.09047 1.09805 1.10543 1.11230 1.13149 1.13891 1.14142 1.15730 1.16111 1.17598 1.18035 1.19220 1.19958 1.21188 1.21890 1.24099 1.25643 1.26786 1.27057 1.28616 1.29840 1.30587 1.32164 1.32783 1.33269 1.34337 1.34659 1.36662 1.38328 1.38523 1.39260 1.39848 1.41030 1.43703 1.45199 1.46262 1.47289 1.48475 1.49269 1.51341 1.52488 1.53025 1.53513 1.53950 1.54783 1.55437 1.55658 1.56675 1.56818 1.59016 1.59330 1.60141 1.61121 1.61420 1.62689 1.63521 1.64298 1.64969 1.65470 1.66741 1.67255 1.68065 1.69281 1.70752 1.71138 1.71284 1.72536 1.73251 1.74641 1.74909 1.75289 1.76155 1.77699 1.79810 1.79923 1.81057 1.82265 1.83811 1.85475 1.86042 1.88218 1.88500 1.90457 1.90720 1.91887 1.92774 1.92897 1.93836 1.94724 1.95323 1.95966 1.97581 1.98733 1.99543 2.00289 2.01336 2.01896 2.02954 2.04101 2.04396 2.05518 2.08857 2.10379 2.11306 2.11699 2.12317 2.13305 2.14377 2.16272 2.17938 2.18682 2.20183 2.22124 2.24927 2.27209 2.27695 2.29198 2.30493 2.35230 2.35668 2.36616 2.37255 2.37762 2.40851 2.43799 2.45026 2.46676 2.47111 2.49353 2.50124 2.51902 2.52736 2.53379 2.54382 2.54859 2.56097 2.56852 2.58382 2.60819 2.61145 2.61973 2.63162 2.66367 2.66787 2.68775 2.70680 2.71047 2.71367 2.72933 2.73338 2.74452 2.75294 2.76026 2.76455 2.77032 2.77815 2.78664 2.79847 2.80404 2.81285 2.81738 2.83181 2.83621 2.84987 2.85730 2.86646 2.87519 2.87875 2.90685 2.92571 2.94383 2.95034 2.96718 2.98960 2.99728 3.02241 3.04792 3.05037 3.07315 3.09209 3.09769 3.11041 3.12504 3.14128 3.18267 3.18601 3.19431 3.20370 3.20975 3.22429 3.24014 3.29959 3.33231 3.33887 3.34615 3.38423 3.39042 3.39641 3.40915 3.43787 3.46881 3.53257 3.54816 3.56819 3.61991 3.67175 3.69399 3.77856 3.78293 3.78974 3.79778 3.80921 3.81481 3.82403 3.88528 3.91792 3.93674 3.96062 3.98026 3.99030 4.02243 4.07121 4.07547 4.12632 4.13358 4.18432 4.21255 4.29055 4.31255 4.33870 4.41014 4.58921 4.83413 4.87678 5.00289 5.02667 5.07703 5.10358 5.22261 5.26850 5.36284 5.38385 5.39727 5.66376 5.75620 5.82908 5.91826 8.04222 17.39235 17.56360 17.60203 23.54548 23.71648 23.81953 23.87277 23.89724 23.91927 23.92487 23.93268 23.93624 23.95510 23.96436 24.05673 24.07820 24.10133 24.16768 35.62837 35.69596 49.91800 49.94104 49.97718 50.06106 189.22580 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.067135 -0.068241 -0.345497 -0.215377 -0.214835 -0.046285 0.032254 -0.123589 0.349190 0.799276 0.107021 -0.040344 -0.642550 -0.687105 -0.243469 -0.211130 -0.607346 0.177826 0.287762 -0.302090 -0.263596 -0.210758 0.229693 0.175236 0.180984 0.178760 0.165217 0.183494 0.176470 0.169581 0.177648 0.179849 0.180014 0.179042 0.180533 0.179497 -0.00000 -6.4980 -0.5191 -5.1898 8.3323 -95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543 26.5369 -8.5020 -18.0348 -6.1974 10.8091 -1.3543 -43.6479 20.6893 -21.5044 -14.1118 -18.0984 13.5776 -3.7605 -12.0028 -22.2679 -10.9761 -5579.1060 -1841.7145 -1129.0742 -290.7617 204.7067 -28.2944 7.2815 44.2680 -11.8901 -1344.4002 -1200.9807 -465.9725 4.0093 54.7350 15.3004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction pyriftalidCONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9838693 RMSD=8.911e-10 Dipole=-2.6425574,0.283167,1.9191652 Quadrupole=19.9648283,-6.2116677,-13.7531606,4.9579591,-7.1073256,-1.7505285 PG=C01 [X(C15H14N2O4S1)] 0 0.4099395769 2.0624618035 -0.3998219072 0 -2.3356197862 -1.5925581723 -1.5509179423 0 -0.3526465754 -0.6902307355 -2.0747074477 0 4.8690196607 -0.0135587839 -0.2400395708 0 1.3165533497 -2.426680756 1.6211014636 0 2.7333244027 0.8748488021 -0.2746450333 0 0.93837502 -0.3384443833 0.7140553557 0 -3.4906475399 -1.3040519675 -0.7028025208 0 -3.1031250155 -0.0293607526 -0.0096904581 0 -1.8321957684 0.3483630102 -0.4271341713 0 -1.2163401185 1.4977483376 0.0888546772 0 -1.3687230662 -0.6415745484 -1.4212627736 0 -4.7402418607 -1.2197122234 -1.5603003096 0 -3.8267709579 0.7331414091 0.9000987661 0 -1.9388712724 2.2652273127 1.0021388669 0 -3.2309088378 1.8905989371 1.3936274985 0 1.4620250876 0.6944161549 0.0750085051 0 3.5672319251 -0.1147766374 0.0636892434 0 1.7871495777 -1.3277782589 1.0124451625 0 3.1453717747 -1.2713176065 0.7176197391 0 5.3228957195 1.1662869936 -0.9387927129 0 -0.1110737449 -2.532718346 1.8190692674 0 -3.5626720036 -2.1308016174 0.0094731025 0 -5.6047705505 -1.0155103707 -0.9234845324 0 -4.6453156985 -0.4171103732 -2.2956509379 0 -4.9066433558 -2.1658556675 -2.0796410054 0 -4.8199027079 0.4373551934 1.2170444243 0 -1.4909135733 3.1561556496 1.425762775 0 -3.7638254413 2.5099271296 2.106239125 0 3.8252204452 -2.0742036989 0.9631558369 0 5.1393583032 2.0624191533 -0.3433371181 0 4.8277768306 1.2555328048 -1.9073236012 0 6.3927026647 1.0167523576 -1.0745633708 0 -0.4757796755 -1.7320269734 2.4643109233 0 -0.255698485 -3.499406744 2.2984472877 0 -0.6321880464 -2.5049852352 0.8600050027 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4099,2.0625,-.3998;-2.3356,-1.5926,-1.5509;-.3526,-.6902,-2.0747;4.869,-.0136,-.24;1.3166,-2.4267,1.6211;2.7333,.8748,-.2746;.9384,-.3384,.7141;-3.4906,-1.3041,-.7028;-3.1031,-.0294,-.0097;-1.8322,.3484,-.4271;-1.2163,1.4977,.0889;-1.3687,-.6416,-1.4213;-4.7402,-1.2197,-1.5603;-3.8268,.7331,.9001;-1.9389,2.2652,1.0021;-3.2309,1.8906,1.3936;1.462,.6944,.075;3.5672,-.1148,.0637;1.7872,-1.3278,1.0124;3.1454,-1.2713,.7176;5.3229,1.1663,-.9388;-.1111,-2.5327,1.8191;-3.5627,-2.1308,.0095;-5.6048,-1.0155,-.9235;-4.6453,-.4171,-2.2957;-4.9066,-2.1659,-2.0796;-4.8199,.4374,1.217;-1.4909,3.1562,1.4258;-3.7638,2.5099,2.1062;3.8252,-2.0742,.9632;5.1394,2.0624,-.3433;4.8278,1.2555,-1.9073;6.3927,1.0168,-1.0746;-.4758,-1.732,2.4643;-.2557,-3.4994,2.2984;-.6322,-2.505,.86; 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 pyriftalid CONF3 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 598 A 576 A 576 918 598 83 83 1971.6750152529 36 36 36 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 -0.0381521651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311208 2.240699 0.000000 4.921259 7.491226 5.575813 0.000000 5.005845 4.908751 4.411405 4.680494 0.000000 2.612319 5.780239 3.900374 2.313365 4.062166 0.000000 2.698947 4.173961 3.093168 4.057809 2.307917 2.381481 0.000000 5.161375 1.461720 3.479361 8.471337 5.456190 6.608234 4.749329 0.000000 4.107255 2.325518 3.502310 7.975488 5.285847 5.912016 4.117410 1.501804 0.000000 2.822419 2.298587 2.445862 6.713589 4.670199 4.598306 3.074098 2.357314 1.390034 0.000000 1.789551 3.673096 3.195969 6.278839 4.915737 4.014970 2.899186 3.694493 2.429348 1.402358 0.000000 3.393935 1.362376 1.209036 6.379587 4.433204 4.521180 3.158191 2.336156 2.318511 1.477523 2.623047 0.000000 6.216409 2.433374 4.449265 9.774242 6.947148 7.867292 6.180293 1.517861 2.549800 3.492801 4.745755 3.423553 0.000000 4.626727 3.693223 4.790094 8.801946 6.079318 6.665955 4.887691 2.613891 1.390248 2.426506 2.838501 3.649735 3.271335 0.000000 2.742904 4.643061 4.551684 7.285825 5.744119 5.039121 3.891098 4.249069 2.764854 2.393443 1.394691 3.827198 5.153501 2.433488 0.000000 4.062238 4.648040 5.193691 8.479595 6.274557 6.275903 4.776335 3.829919 2.381570 2.765875 2.432129 4.219389 4.547286 1.392239 1.401061 0.000000 1.789943 4.721864 3.135532 3.494009 3.486088 1.330795 1.322646 5.397021 4.622945 3.350193 2.796279 3.469414 6.693746 5.352909 3.859160 5.019287 0.000000 3.863121 6.295590 4.502148 1.340577 3.582735 1.337621 2.717332 7.198302 6.671307 5.441436 5.048112 5.181337 8.536530 7.489314 6.071431 7.211448 2.255397 0.000000 3.922363 4.861910 3.809948 3.576844 1.341458 2.720922 1.337250 5.549575 5.161922 4.240460 4.225822 4.043927 7.016946 5.981314 5.176198 5.973622 2.252502 2.353764 0.000000 4.454812 5.940600 4.513412 2.338810 2.344295 2.400084 2.396059 6.786415 6.412110 5.358172 5.204575 5.034724 8.208196 7.256854 6.199809 7.149242 2.666592 1.393979 1.390999 0.000000 5.023023 8.163258 6.078548 1.444401 5.959300 2.689221 4.921397 9.156244 8.560995 7.219843 6.627785 6.948302 10.360792 9.342673 7.596588 8.895638 4.019549 2.393418 4.746493 3.664318 0.000000 5.129387 4.146000 4.314466 5.948733 1.445183 4.907724 2.671561 4.392150 4.308542 4.038356 4.523264 3.957001 5.879908 5.031576 5.198894 5.429559 3.991339 4.738959 2.388676 3.661797 7.128567 0.000000 5.790736 2.056741 4.089415 8.697034 5.147012 6.982423 4.895754 1.093636 2.151187 3.054739 4.321799 3.013008 2.163549 3.010836 4.790322 4.265866 5.764870 7.409644 5.501944 6.799856 9.524879 3.917870 0.000000 6.776789 3.378462 5.386643 10.543779 7.508065 8.574280 6.778843 2.145104 2.840025 4.042132 5.157482 4.281555 1.092997 3.089421 5.282999 4.410181 7.338967 9.268844 7.647602 8.906383 11.143355 6.324889 2.506881 0.000000 5.941216 2.696479 4.307020 9.742226 7.411019 7.758734 6.343668 2.158029 2.784657 3.462795 4.594608 3.398676 1.092667 3.493696 5.039364 4.575680 6.644933 8.550078 7.290365 8.396683 10.183980 6.478122 3.069601 1.778054 0.000000 6.997608 2.686704 4.787106 10.177431 7.245116 8.418610 6.731152 2.154863 3.478791 4.301663 5.634067 3.908168 1.092058 4.295248 6.159508 5.597009 7.306409 8.978160 7.420932 8.570870 10.818881 6.191286 2.484328 1.774084 1.781309 0.000000 5.710208 4.237195 5.662460 9.808243 6.783956 7.711535 5.832034 2.912942 2.161025 3.411398 3.922105 4.476092 3.235098 1.083630 3.418719 2.160556 6.390066 8.484050 6.841834 8.161776 10.394967 5.599718 3.103915 2.703461 3.619340 4.201472 0.000000 2.853449 5.667843 5.323874 7.298681 6.252047 5.093126 4.315113 5.331339 3.848021 3.381331 2.147796 4.747972 6.214735 3.406398 1.083456 2.151802 4.074868 6.175684 5.569757 6.449739 7.481891 5.867021 5.852348 6.312336 6.047099 7.230413 4.303209 0.000000 4.888853 5.678464 6.273553 9.295107 7.100402 7.110207 5.671163 4.744658 3.370707 3.849874 3.403532 5.302051 5.320443 2.148419 2.146945 1.084151 5.893343 8.050185 6.836497 7.997692 9.677091 6.233244 5.096396 4.999701 5.359217 6.378916 2.490285 2.459022 0.000000 5.534786 6.671469 5.347763 2.604506 2.617354 3.379541 3.377690 7.542577 7.289018 6.309366 6.240239 5.891938 8.970236 8.150959 7.215049 8.105179 3.746833 2.171394 2.171017 1.080328 4.044900 4.054286 7.449407 9.674966 9.225820 9.247295 9.006139 7.472078 8.939492 0.000000 4.729756 8.407878 6.382542 2.096053 6.214891 2.684034 4.952826 9.270348 8.510311 7.179664 6.395353 7.129420 10.481407 9.149021 7.207827 8.550318 3.945786 2.716143 4.956701 4.026837 1.091470 7.304678 9.666070 11.191359 10.281023 11.036993 10.210901 6.948847 9.244856 4.532718 0.000000 4.737191 7.717052 5.536316 2.095741 6.191702 2.682777 4.953770 8.786269 8.255372 6.882525 6.369831 6.498606 9.889097 9.113491 7.434513 8.731667 3.946236 2.711386 4.944083 4.013202 1.091403 7.254591 9.248838 10.722109 9.627462 10.319619 10.173928 7.392407 9.565449 4.509093 1.787233 0.000000 6.110830 9.122446 7.029496 2.019797 6.700085 3.748474 5.897915 10.158984 9.612442 8.277371 7.712485 7.944179 11.365745 10.412366 8.676780 9.973438 5.073164 3.249502 5.573468 4.358020 1.088706 7.954304 10.497224 12.169317 11.197538 11.781952 11.459044 8.542838 10.747192 4.505361 1.788570 1.788714 0.000000 4.835897 4.427247 4.658668 6.231655 2.099048 4.959438 2.646753 4.393541 3.990326 3.811606 4.077091 4.133294 5.886051 4.444430 4.500736 4.675523 3.918096 4.972366 2.718856 4.046717 7.321610 1.091079 3.964108 6.188465 6.463070 6.361467 5.013312 5.099354 5.378999 4.568277 7.335563 7.494292 8.200943 0.000000 6.217565 4.772814 5.198591 6.697596 2.020276 5.889752 3.731996 4.928689 5.047431 4.971868 5.547674 4.821024 6.340195 5.711602 6.143655 6.222760 5.048010 5.573568 3.246999 4.362416 7.960473 1.088672 4.248359 6.720354 7.062225 6.525129 6.123682 6.825236 6.961034 4.524169 8.186548 8.132631 8.716314 1.788736 0.000000 4.851264 3.089782 3.461794 6.138452 2.093560 4.902793 2.679901 3.472089 3.604250 3.352364 4.117983 3.036275 4.938209 4.548893 4.947985 5.134127 3.903603 4.897177 2.694856 3.976452 7.223360 1.091849 3.074273 5.488711 5.515667 5.198798 5.130477 5.753782 6.042317 4.479364 7.457879 7.184067 8.092854 1.787659 1.788780 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5201,-2.1003,.1942;-2.4056,1.3388,1.5488;-.4101,.4639,2.0713;4.8984,.1374,.3971;1.3269,2.5799,-1.3878;2.7988,-.8252,.2674;.9963,.4073,-.683;-3.5163,1.0864,.6327;-3.0543,-.1071,-.1531;-1.7861,-.4755,.2807;-1.1076,-1.552,-.3086;-1.3985,.4378,1.3756;-4.7927,.8821,1.4283;-3.7136,-.8107,-1.1546;-1.7654,-2.2602,-1.314;-3.0556,-1.898,-1.7231;1.5354,-.6593,-.1162;3.6059,.2193,.051;1.8167,1.4485,-.8591;3.1642,1.4139,-.5157;5.3713,-1.0832,1.0076;-.0954,2.6528,-1.6333;-3.5937,1.9702,-.0068;-5.6244,.7051,.7416;-4.6942,.0212,2.0938;-5.0147,1.7719,2.0213;-4.705,-.5231,-1.4843;-1.268,-3.0936,-1.7955;-3.5373,-2.4698,-2.5081;3.8212,2.2589,-.6624;5.2448,-1.9287,.3291;4.8443,-1.2756,1.9438;6.4287,-.9087,1.1991;-.4046,1.9003,-2.3603;-.2594,3.6526,-2.0317;-.6503,2.5215,-.7022; 0.4847778 0.1764777 0.1595219 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98386932080 -1388.98386932084 -0.000000000042 -1388.98386932 2 1.384451984459e+03 -7.204259571583e+03 2.459182538844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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 3.7458 331.00 0.0646 0.000 83 84 0.69640 -1388.84621479 2 Singlet-A 4.5886 270.20 0.0170 0.000 81 84 0.22316 81 85 0.10276 82 84 -0.32307 82 85 0.10042 83 85 0.53518 83 86 0.13623 3 Singlet-A 4.6522 266.51 0.0807 0.000 77 84 -0.15563 78 84 -0.12871 80 84 -0.14162 82 84 0.55313 83 85 0.31863 4 Singlet-A 4.8207 257.19 0.1120 0.000 77 84 0.30941 78 84 0.20893 80 84 0.47991 82 84 0.15467 83 85 0.20533 83 86 -0.12587 5 Singlet-A 4.9149 252.26 0.0893 0.000 78 84 -0.21075 80 84 0.24214 81 84 0.56196 83 85 -0.18316 6 Singlet-A 5.0032 247.81 0.1470 0.000 77 84 0.14562 82 84 0.13449 83 86 0.61845 83 87 0.18811 7 Singlet-A 5.0574 245.15 0.0593 0.000 79 84 -0.27934 79 85 -0.10778 79 86 0.13081 83 86 -0.18980 83 87 0.57118 8 Singlet-A 5.1392 241.25 0.0198 0.000 77 84 0.43201 78 84 0.23430 79 84 0.27388 80 84 -0.29602 81 84 0.12771 82 84 0.11151 82 85 0.12114 83 85 -0.11040 83 86 -0.10122 9 Singlet-A 5.2251 237.29 0.0332 0.000 77 84 -0.13851 79 84 0.56322 80 84 0.22980 83 87 0.27075 10 Singlet-A 5.3947 229.83 0.0714 0.000 77 84 -0.25458 78 84 0.36234 78 85 0.13588 78 86 -0.13058 79 86 -0.11184 80 86 0.21829 81 84 0.22117 81 85 -0.28990 81 86 0.13361 82 86 0.15617 PT29043.800S Sat Sep 7 03:34:55 2024 -88.87113 -19.17562 -19.17156 -19.17146 -19.12160 -14.32085 -14.31855 -10.31528 -10.28694 -10.28648 -10.28383 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20591 -10.19685 -10.19522 -10.19443 -10.17975 -10.16922 -7.95739 -5.92139 -5.91717 -5.91141 -1.11725 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 -0.73541 -0.69847 -0.66794 -0.66080 -0.63538 -0.62486 -0.61954 -0.57120 -0.55951 -0.54623 -0.52869 -0.50606 -0.50158 -0.49420 -0.49189 -0.48597 -0.47759 -0.47386 -0.46290 -0.45435 -0.44885 -0.43610 -0.42969 -0.41852 -0.41411 -0.40977 -0.40312 -0.39292 -0.38503 -0.38201 -0.37053 -0.36848 -0.36398 -0.36194 -0.35767 -0.34683 -0.32040 -0.31384 -0.29929 -0.29124 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1.34659 1.36662 1.38328 1.38523 1.39260 1.39848 1.41030 1.43703 1.45199 1.46262 1.47289 1.48475 1.49269 1.51341 1.52488 1.53025 1.53513 1.53950 1.54783 1.55437 1.55658 1.56675 1.56818 1.59016 1.59330 1.60141 1.61121 1.61420 1.62689 1.63521 1.64298 1.64969 1.65470 1.66741 1.67255 1.68065 1.69281 1.70752 1.71138 1.71284 1.72536 1.73251 1.74641 1.74909 1.75289 1.76155 1.77699 1.79810 1.79923 1.81057 1.82265 1.83811 1.85475 1.86042 1.88218 1.88500 1.90457 1.90720 1.91887 1.92774 1.92897 1.93836 1.94724 1.95323 1.95966 1.97581 1.98733 1.99543 2.00289 2.01336 2.01896 2.02954 2.04101 2.04396 2.05518 2.08857 2.10379 2.11306 2.11699 2.12317 2.13305 2.14377 2.16272 2.17938 2.18682 2.20183 2.22124 2.24927 2.27209 2.27695 2.29198 2.30493 2.35230 2.35668 2.36616 2.37255 2.37762 2.40851 2.43799 2.45026 2.46676 2.47111 2.49353 2.50124 2.51902 2.52736 2.53379 2.54382 2.54859 2.56097 2.56852 2.58382 2.60819 2.61145 2.61973 2.63162 2.66367 2.66787 2.68775 2.70680 2.71047 2.71367 2.72933 2.73338 2.74452 2.75294 2.76026 2.76455 2.77032 2.77815 2.78664 2.79847 2.80404 2.81285 2.81738 2.83181 2.83621 2.84987 2.85730 2.86646 2.87519 2.87875 2.90685 2.92571 2.94383 2.95034 2.96718 2.98960 2.99728 3.02241 3.04792 3.05037 3.07315 3.09209 3.09769 3.11041 3.12504 3.14128 3.18267 3.18601 3.19431 3.20370 3.20975 3.22429 3.24014 3.29959 3.33231 3.33887 3.34615 3.38423 3.39042 3.39641 3.40915 3.43787 3.46881 3.53257 3.54816 3.56819 3.61991 3.67175 3.69399 3.77856 3.78293 3.78974 3.79778 3.80921 3.81481 3.82403 3.88528 3.91792 3.93674 3.96062 3.98026 3.99030 4.02243 4.07121 4.07547 4.12632 4.13358 4.18432 4.21255 4.29055 4.31255 4.33870 4.41014 4.58921 4.83413 4.87678 5.00289 5.02667 5.07703 5.10358 5.22261 5.26850 5.36284 5.38385 5.39727 5.66376 5.75620 5.82908 5.91826 8.04222 17.39235 17.56360 17.60203 23.54548 23.71648 23.81953 23.87277 23.89724 23.91927 23.92487 23.93268 23.93624 23.95510 23.96436 24.05673 24.07820 24.10133 24.16768 35.62837 35.69596 49.91800 49.94104 49.97718 50.06106 189.22580 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.067135 -0.068241 -0.345497 -0.215377 -0.214835 -0.046285 0.032254 -0.123589 0.349190 0.799276 0.107021 -0.040344 -0.642550 -0.687105 -0.243469 -0.211130 -0.607346 0.177826 0.287762 -0.302090 -0.263596 -0.210758 0.229693 0.175236 0.180984 0.178760 0.165217 0.183494 0.176470 0.169581 0.177648 0.179849 0.180014 0.179042 0.180533 0.179497 -0.00000 -6.4980 -0.5191 -5.1898 8.3323 -95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543 26.5369 -8.5020 -18.0348 -6.1974 10.8091 -1.3543 -43.6479 20.6893 -21.5044 -14.1118 -18.0984 13.5776 -3.7605 -12.0028 -22.2679 -10.9761 -5579.1060 -1841.7145 -1129.0742 -290.7617 204.7067 -28.2944 7.2815 44.2680 -11.8901 -1344.4002 -1200.9807 -465.9725 4.0093 54.7350 15.3004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum pyriftalid CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9838693 RMSD=9.871e-10 PG=C01 [X(C15H14N2O4S1)] 0 0.4099395769 2.0624618035 -0.3998219072 0 -2.3356197862 -1.5925581723 -1.5509179423 0 -0.3526465754 -0.6902307355 -2.0747074477 0 4.8690196607 -0.0135587839 -0.2400395708 0 1.3165533497 -2.426680756 1.6211014636 0 2.7333244027 0.8748488021 -0.2746450333 0 0.93837502 -0.3384443833 0.7140553557 0 -3.4906475399 -1.3040519675 -0.7028025208 0 -3.1031250155 -0.0293607526 -0.0096904581 0 -1.8321957684 0.3483630102 -0.4271341713 0 -1.2163401185 1.4977483376 0.0888546772 0 -1.3687230662 -0.6415745484 -1.4212627736 0 -4.7402418607 -1.2197122234 -1.5603003096 0 -3.8267709579 0.7331414091 0.9000987661 0 -1.9388712724 2.2652273127 1.0021388669 0 -3.2309088378 1.8905989371 1.3936274985 0 1.4620250876 0.6944161549 0.0750085051 0 3.5672319251 -0.1147766374 0.0636892434 0 1.7871495777 -1.3277782589 1.0124451625 0 3.1453717747 -1.2713176065 0.7176197391 0 5.3228957195 1.1662869936 -0.9387927129 0 -0.1110737449 -2.532718346 1.8190692674 0 -3.5626720036 -2.1308016174 0.0094731025 0 -5.6047705505 -1.0155103707 -0.9234845324 0 -4.6453156985 -0.4171103732 -2.2956509379 0 -4.9066433558 -2.1658556675 -2.0796410054 0 -4.8199027079 0.4373551934 1.2170444243 0 -1.4909135733 3.1561556496 1.425762775 0 -3.7638254413 2.5099271296 2.106239125 0 3.8252204452 -2.0742036989 0.9631558369 0 5.1393583032 2.0624191533 -0.3433371181 0 4.8277768306 1.2555328048 -1.9073236012 0 6.3927026647 1.0167523576 -1.0745633708 0 -0.4757796755 -1.7320269734 2.4643109233 0 -0.255698485 -3.499406744 2.2984472877 0 -0.6321880464 -2.5049852352 0.8600050027 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4099,2.0625,-.3998;-2.3356,-1.5926,-1.5509;-.3526,-.6902,-2.0747;4.869,-.0136,-.24;1.3166,-2.4267,1.6211;2.7333,.8748,-.2746;.9384,-.3384,.7141;-3.4906,-1.3041,-.7028;-3.1031,-.0294,-.0097;-1.8322,.3484,-.4271;-1.2163,1.4977,.0889;-1.3687,-.6416,-1.4213;-4.7402,-1.2197,-1.5603;-3.8268,.7331,.9001;-1.9389,2.2652,1.0021;-3.2309,1.8906,1.3936;1.462,.6944,.075;3.5672,-.1148,.0637;1.7872,-1.3278,1.0124;3.1454,-1.2713,.7176;5.3229,1.1663,-.9388;-.1111,-2.5327,1.8191;-3.5627,-2.1308,.0095;-5.6048,-1.0155,-.9235;-4.6453,-.4171,-2.2957;-4.9066,-2.1659,-2.0796;-4.8199,.4374,1.217;-1.4909,3.1562,1.4258;-3.7638,2.5099,2.1062;3.8252,-2.0742,.9632;5.1394,2.0624,-.3433;4.8278,1.2555,-1.9073;6.3927,1.0168,-1.0746;-.4758,-1.732,2.4643;-.2557,-3.4994,2.2984;-.6322,-2.505,.86; 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 pyriftalid CONF3 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1124 A 992 A 992 1444 1124 83 83 1971.6750152529 36 36 36 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 -0.0381521651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311208 2.240699 0.000000 4.921259 7.491226 5.575813 0.000000 5.005845 4.908751 4.411405 4.680494 0.000000 2.612319 5.780239 3.900374 2.313365 4.062166 0.000000 2.698947 4.173961 3.093168 4.057809 2.307917 2.381481 0.000000 5.161375 1.461720 3.479361 8.471337 5.456190 6.608234 4.749329 0.000000 4.107255 2.325518 3.502310 7.975488 5.285847 5.912016 4.117410 1.501804 0.000000 2.822419 2.298587 2.445862 6.713589 4.670199 4.598306 3.074098 2.357314 1.390034 0.000000 1.789551 3.673096 3.195969 6.278839 4.915737 4.014970 2.899186 3.694493 2.429348 1.402358 0.000000 3.393935 1.362376 1.209036 6.379587 4.433204 4.521180 3.158191 2.336156 2.318511 1.477523 2.623047 0.000000 6.216409 2.433374 4.449265 9.774242 6.947148 7.867292 6.180293 1.517861 2.549800 3.492801 4.745755 3.423553 0.000000 4.626727 3.693223 4.790094 8.801946 6.079318 6.665955 4.887691 2.613891 1.390248 2.426506 2.838501 3.649735 3.271335 0.000000 2.742904 4.643061 4.551684 7.285825 5.744119 5.039121 3.891098 4.249069 2.764854 2.393443 1.394691 3.827198 5.153501 2.433488 0.000000 4.062238 4.648040 5.193691 8.479595 6.274557 6.275903 4.776335 3.829919 2.381570 2.765875 2.432129 4.219389 4.547286 1.392239 1.401061 0.000000 1.789943 4.721864 3.135532 3.494009 3.486088 1.330795 1.322646 5.397021 4.622945 3.350193 2.796279 3.469414 6.693746 5.352909 3.859160 5.019287 0.000000 3.863121 6.295590 4.502148 1.340577 3.582735 1.337621 2.717332 7.198302 6.671307 5.441436 5.048112 5.181337 8.536530 7.489314 6.071431 7.211448 2.255397 0.000000 3.922363 4.861910 3.809948 3.576844 1.341458 2.720922 1.337250 5.549575 5.161922 4.240460 4.225822 4.043927 7.016946 5.981314 5.176198 5.973622 2.252502 2.353764 0.000000 4.454812 5.940600 4.513412 2.338810 2.344295 2.400084 2.396059 6.786415 6.412110 5.358172 5.204575 5.034724 8.208196 7.256854 6.199809 7.149242 2.666592 1.393979 1.390999 0.000000 5.023023 8.163258 6.078548 1.444401 5.959300 2.689221 4.921397 9.156244 8.560995 7.219843 6.627785 6.948302 10.360792 9.342673 7.596588 8.895638 4.019549 2.393418 4.746493 3.664318 0.000000 5.129387 4.146000 4.314466 5.948733 1.445183 4.907724 2.671561 4.392150 4.308542 4.038356 4.523264 3.957001 5.879908 5.031576 5.198894 5.429559 3.991339 4.738959 2.388676 3.661797 7.128567 0.000000 5.790736 2.056741 4.089415 8.697034 5.147012 6.982423 4.895754 1.093636 2.151187 3.054739 4.321799 3.013008 2.163549 3.010836 4.790322 4.265866 5.764870 7.409644 5.501944 6.799856 9.524879 3.917870 0.000000 6.776789 3.378462 5.386643 10.543779 7.508065 8.574280 6.778843 2.145104 2.840025 4.042132 5.157482 4.281555 1.092997 3.089421 5.282999 4.410181 7.338967 9.268844 7.647602 8.906383 11.143355 6.324889 2.506881 0.000000 5.941216 2.696479 4.307020 9.742226 7.411019 7.758734 6.343668 2.158029 2.784657 3.462795 4.594608 3.398676 1.092667 3.493696 5.039364 4.575680 6.644933 8.550078 7.290365 8.396683 10.183980 6.478122 3.069601 1.778054 0.000000 6.997608 2.686704 4.787106 10.177431 7.245116 8.418610 6.731152 2.154863 3.478791 4.301663 5.634067 3.908168 1.092058 4.295248 6.159508 5.597009 7.306409 8.978160 7.420932 8.570870 10.818881 6.191286 2.484328 1.774084 1.781309 0.000000 5.710208 4.237195 5.662460 9.808243 6.783956 7.711535 5.832034 2.912942 2.161025 3.411398 3.922105 4.476092 3.235098 1.083630 3.418719 2.160556 6.390066 8.484050 6.841834 8.161776 10.394967 5.599718 3.103915 2.703461 3.619340 4.201472 0.000000 2.853449 5.667843 5.323874 7.298681 6.252047 5.093126 4.315113 5.331339 3.848021 3.381331 2.147796 4.747972 6.214735 3.406398 1.083456 2.151802 4.074868 6.175684 5.569757 6.449739 7.481891 5.867021 5.852348 6.312336 6.047099 7.230413 4.303209 0.000000 4.888853 5.678464 6.273553 9.295107 7.100402 7.110207 5.671163 4.744658 3.370707 3.849874 3.403532 5.302051 5.320443 2.148419 2.146945 1.084151 5.893343 8.050185 6.836497 7.997692 9.677091 6.233244 5.096396 4.999701 5.359217 6.378916 2.490285 2.459022 0.000000 5.534786 6.671469 5.347763 2.604506 2.617354 3.379541 3.377690 7.542577 7.289018 6.309366 6.240239 5.891938 8.970236 8.150959 7.215049 8.105179 3.746833 2.171394 2.171017 1.080328 4.044900 4.054286 7.449407 9.674966 9.225820 9.247295 9.006139 7.472078 8.939492 0.000000 4.729756 8.407878 6.382542 2.096053 6.214891 2.684034 4.952826 9.270348 8.510311 7.179664 6.395353 7.129420 10.481407 9.149021 7.207827 8.550318 3.945786 2.716143 4.956701 4.026837 1.091470 7.304678 9.666070 11.191359 10.281023 11.036993 10.210901 6.948847 9.244856 4.532718 0.000000 4.737191 7.717052 5.536316 2.095741 6.191702 2.682777 4.953770 8.786269 8.255372 6.882525 6.369831 6.498606 9.889097 9.113491 7.434513 8.731667 3.946236 2.711386 4.944083 4.013202 1.091403 7.254591 9.248838 10.722109 9.627462 10.319619 10.173928 7.392407 9.565449 4.509093 1.787233 0.000000 6.110830 9.122446 7.029496 2.019797 6.700085 3.748474 5.897915 10.158984 9.612442 8.277371 7.712485 7.944179 11.365745 10.412366 8.676780 9.973438 5.073164 3.249502 5.573468 4.358020 1.088706 7.954304 10.497224 12.169317 11.197538 11.781952 11.459044 8.542838 10.747192 4.505361 1.788570 1.788714 0.000000 4.835897 4.427247 4.658668 6.231655 2.099048 4.959438 2.646753 4.393541 3.990326 3.811606 4.077091 4.133294 5.886051 4.444430 4.500736 4.675523 3.918096 4.972366 2.718856 4.046717 7.321610 1.091079 3.964108 6.188465 6.463070 6.361467 5.013312 5.099354 5.378999 4.568277 7.335563 7.494292 8.200943 0.000000 6.217565 4.772814 5.198591 6.697596 2.020276 5.889752 3.731996 4.928689 5.047431 4.971868 5.547674 4.821024 6.340195 5.711602 6.143655 6.222760 5.048010 5.573568 3.246999 4.362416 7.960473 1.088672 4.248359 6.720354 7.062225 6.525129 6.123682 6.825236 6.961034 4.524169 8.186548 8.132631 8.716314 1.788736 0.000000 4.851264 3.089782 3.461794 6.138452 2.093560 4.902793 2.679901 3.472089 3.604250 3.352364 4.117983 3.036275 4.938209 4.548893 4.947985 5.134127 3.903603 4.897177 2.694856 3.976452 7.223360 1.091849 3.074273 5.488711 5.515667 5.198798 5.130477 5.753782 6.042317 4.479364 7.457879 7.184067 8.092854 1.787659 1.788780 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5201,-2.1003,.1942;-2.4056,1.3388,1.5488;-.4101,.4639,2.0713;4.8984,.1374,.3971;1.3269,2.5799,-1.3878;2.7988,-.8252,.2674;.9963,.4073,-.683;-3.5163,1.0864,.6327;-3.0543,-.1071,-.1531;-1.7861,-.4755,.2807;-1.1076,-1.552,-.3086;-1.3985,.4378,1.3756;-4.7927,.8821,1.4283;-3.7136,-.8107,-1.1546;-1.7654,-2.2602,-1.314;-3.0556,-1.898,-1.7231;1.5354,-.6593,-.1162;3.6059,.2193,.051;1.8167,1.4485,-.8591;3.1642,1.4139,-.5157;5.3713,-1.0832,1.0076;-.0954,2.6528,-1.6333;-3.5937,1.9702,-.0068;-5.6244,.7051,.7416;-4.6942,.0212,2.0938;-5.0147,1.7719,2.0213;-4.705,-.5231,-1.4843;-1.268,-3.0936,-1.7955;-3.5373,-2.4698,-2.5081;3.8212,2.2589,-.6624;5.2448,-1.9287,.3291;4.8443,-1.2756,1.9438;6.4287,-.9087,1.1991;-.4046,1.9003,-2.3603;-.2594,3.6526,-2.0317;-.6503,2.5215,-.7022; 0.4847778 0.1764777 0.1595219 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= 992 RedAO= T EigKep= 1.11D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.97D-07 NBFU= 988 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= 1102 1102 1102 1102 1102 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98791155257 -1389.06156688547 -0.073655332903 -1389.06152528658 0.000041598887 -1389.06200335941 -0.000478072829 -1389.06207014091 -0.000066781495 -1389.06207521873 -0.000005077819 -1389.06207578403 -0.000000565298 -1389.06207582681 -0.000000042786 -1389.06207583708 -0.000000010269 -1389.06207583745 -0.000000000369 -1389.06207583757 -0.000000000121 -1389.06207584 11 1.384085865970e+03 -7.204427707859e+03 2.459638587093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413031735 LenY= 1411767235 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. PT25395.300S Sat Sep 7 04:28:08 2024 -88.86935 -19.17473 -19.17076 -19.17068 -19.11961 -14.31808 -14.31563 -10.31155 -10.28350 -10.28297 -10.27996 -10.24738 -10.22945 -10.21624 -10.21519 -10.20456 -10.20376 -10.19508 -10.19335 -10.19269 -10.17681 -10.16766 -7.95440 -5.91807 -5.91424 -5.90921 -1.11292 -1.09262 -1.08786 -1.03439 -0.99275 -0.89433 -0.88977 -0.82511 -0.80266 -0.78777 -0.77065 -0.73722 -0.73251 -0.69606 -0.66565 -0.65823 -0.63242 -0.62204 -0.61693 -0.56897 -0.55643 -0.54405 -0.52658 -0.50405 -0.49930 -0.49242 -0.49054 -0.48446 -0.47569 -0.47297 -0.46046 -0.45213 -0.44724 -0.43446 -0.42817 -0.41671 -0.41260 -0.40899 -0.40185 -0.39153 -0.38393 -0.38103 -0.36930 -0.36718 -0.36303 -0.36117 -0.35654 -0.34511 -0.31864 -0.31276 -0.29809 -0.28995 -0.28387 -0.27925 -0.27386 -0.26442 -0.23400 -0.06998 -0.03951 -0.02930 -0.01726 0.00030 0.00859 0.01347 0.01829 0.02164 0.02603 0.02960 0.03225 0.03754 0.03878 0.04072 0.04355 0.04657 0.05441 0.05883 0.06260 0.06406 0.06911 0.07066 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1.09421 1.10042 1.10942 1.11186 1.11633 1.12034 1.12535 1.12634 1.13251 1.13706 1.14669 1.15246 1.15746 1.15873 1.16674 1.16707 1.17140 1.17752 1.18108 1.18249 1.18994 1.19530 1.20613 1.20846 1.21680 1.21885 1.22278 1.22702 1.22956 1.23370 1.23875 1.24540 1.24693 1.24807 1.25095 1.26111 1.26816 1.27036 1.27364 1.27768 1.28531 1.28752 1.29494 1.29682 1.30775 1.31166 1.31261 1.33275 1.33996 1.34248 1.35083 1.35219 1.35633 1.36091 1.36581 1.36896 1.37495 1.38292 1.38696 1.39710 1.39813 1.40018 1.40525 1.40915 1.42325 1.42698 1.42979 1.44026 1.44523 1.44754 1.45497 1.45770 1.46742 1.47305 1.48143 1.48616 1.49498 1.50017 1.50351 1.51183 1.51341 1.51847 1.53096 1.53502 1.54288 1.54871 1.55224 1.56073 1.56281 1.56570 1.58411 1.59212 1.59954 1.60588 1.61514 1.62031 1.63457 1.64094 1.65168 1.66206 1.67309 1.68200 1.68500 1.69250 1.70751 1.71052 1.71932 1.72618 1.74101 1.75383 1.75718 1.77081 1.77837 1.78339 1.79251 1.80737 1.82315 1.82404 1.84800 1.85210 1.85561 1.86658 1.86931 1.88255 1.88657 1.90621 1.91091 1.91859 1.92806 1.93013 1.94380 1.95325 1.95643 1.96616 1.97163 1.98114 1.98171 1.98826 1.99219 2.00088 2.00561 2.02028 2.02406 2.02827 2.03621 2.04260 2.05342 2.05685 2.07501 2.07656 2.08759 2.08974 2.09659 2.10341 2.10887 2.11939 2.12269 2.12632 2.14579 2.14868 2.15931 2.16468 2.17386 2.18651 2.19450 2.19853 2.20983 2.21777 2.22974 2.24862 2.25219 2.26903 2.27148 2.28520 2.29493 2.30423 2.31174 2.32779 2.33839 2.34976 2.36186 2.39123 2.40381 2.41102 2.41835 2.42440 2.45288 2.45462 2.47466 2.49066 2.50102 2.51273 2.53917 2.55125 2.56750 2.58205 2.59474 2.60202 2.61225 2.64012 2.65548 2.66520 2.68649 2.71003 2.71275 2.73804 2.74494 2.75911 2.76747 2.77635 2.78147 2.78878 2.79499 2.80165 2.81497 2.82608 2.83814 2.84957 2.85627 2.86122 2.86554 2.87232 2.87943 2.88292 2.89024 2.90459 2.91296 2.91660 2.91954 2.92785 2.93149 2.94083 2.94247 2.94879 2.96117 2.96701 2.97435 2.98181 2.98690 2.99170 3.00703 3.01137 3.02175 3.02209 3.02984 3.03697 3.04437 3.04839 3.06185 3.06326 3.06749 3.07557 3.08545 3.09584 3.10588 3.10760 3.12586 3.12849 3.13411 3.15058 3.15425 3.17650 3.18300 3.18971 3.19527 3.20652 3.21942 3.22530 3.24779 3.25207 3.26476 3.27082 3.28425 3.29072 3.29818 3.30412 3.30841 3.31195 3.32667 3.32734 3.33808 3.34755 3.35657 3.36042 3.36472 3.37240 3.37629 3.38414 3.39628 3.40462 3.41447 3.42436 3.42675 3.43282 3.44091 3.45409 3.45817 3.47296 3.49049 3.49445 3.49926 3.51188 3.53493 3.54172 3.54989 3.55512 3.56067 3.56106 3.57328 3.57772 3.58610 3.58967 3.60108 3.60842 3.61432 3.62421 3.63722 3.65493 3.66261 3.66919 3.67766 3.69445 3.70109 3.70226 3.70961 3.73355 3.74319 3.75459 3.76397 3.77711 3.78988 3.79787 3.81308 3.81717 3.82357 3.83128 3.85012 3.85091 3.87524 3.88336 3.90148 3.93002 3.93641 3.94925 3.95610 3.97158 3.97473 3.99799 4.00297 4.03307 4.05199 4.07190 4.08830 4.10863 4.12285 4.12888 4.14134 4.14402 4.15635 4.18303 4.19008 4.20642 4.21454 4.22597 4.23660 4.23897 4.24794 4.25705 4.27215 4.27691 4.27759 4.29691 4.30113 4.30414 4.31760 4.32395 4.33826 4.34100 4.34863 4.35417 4.35949 4.36396 4.37016 4.37167 4.38300 4.40226 4.41148 4.41693 4.42542 4.43982 4.45073 4.46240 4.46518 4.49190 4.49579 4.50421 4.51388 4.51738 4.52837 4.53187 4.54281 4.55113 4.56692 4.58030 4.58415 4.59961 4.60778 4.61458 4.62281 4.62501 4.64925 4.65339 4.65631 4.67643 4.70813 4.71650 4.74668 4.76905 4.80081 4.80147 4.85207 4.88213 4.89366 4.91656 4.91970 4.94557 4.96599 5.00038 5.03087 5.04952 5.07356 5.09444 5.10684 5.11545 5.13519 5.18322 5.18804 5.21434 5.21986 5.25153 5.26437 5.27132 5.27879 5.31359 5.34595 5.35497 5.38696 5.39454 5.41150 5.43168 5.46926 5.47258 5.50357 5.52309 5.53364 5.55503 5.56064 5.57824 5.58828 5.60008 5.65961 5.66519 5.67944 5.68657 5.69959 5.71546 5.76365 5.77229 5.77601 5.79652 5.79846 5.81538 5.82894 5.85283 5.86453 5.89197 5.90477 5.92280 5.94241 5.94801 5.97350 5.98418 6.00327 6.02072 6.03776 6.11093 6.16340 6.27422 6.36325 6.36890 6.39077 6.40643 6.47208 6.54790 6.58563 6.61062 6.86346 6.92820 6.97364 7.05824 7.08908 7.10455 7.12980 7.14974 7.15038 7.18238 7.19170 7.20276 7.23911 7.24365 7.26840 7.27187 7.28171 7.31265 7.31846 7.33109 7.34397 7.34606 7.35346 7.38187 7.39110 7.40246 7.41240 7.42177 7.44010 7.44510 7.45953 7.46777 7.48186 7.49905 7.52032 7.54391 7.54422 7.56684 7.59298 7.62286 7.64877 7.67779 7.69195 7.69676 7.72145 7.77885 7.81268 7.85431 7.86272 7.89169 7.90749 7.93319 7.93725 7.94497 7.94794 7.95715 7.96561 7.97290 7.97440 8.00546 8.05077 8.10942 8.12089 8.12783 8.15481 8.20780 8.26338 8.28273 8.29976 8.35065 8.37010 8.40439 8.41850 8.46074 8.52920 8.54689 8.59868 8.66853 8.72204 8.92264 9.40741 10.40329 10.48847 10.56622 10.64816 10.69749 10.73253 11.03275 11.17477 11.32209 11.71188 14.41079 14.41376 14.42122 14.44202 14.44632 14.48351 14.48838 14.50325 14.52968 14.54512 14.56402 14.71317 14.74498 14.97468 14.99491 15.02318 15.07954 15.11257 15.12813 15.22556 17.63276 17.97078 18.06009 24.04331 24.30129 24.30311 24.33402 24.53119 24.58647 24.91565 24.99530 25.10674 25.14809 25.23781 25.38213 25.40316 25.59435 25.78462 36.31172 36.38546 50.24739 50.26410 50.27058 50.50722 189.74802 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.605240 -0.745671 -0.792636 -0.677935 -0.714972 -0.919427 -0.830604 0.267111 0.280057 0.475642 0.572158 0.609811 -0.530537 -0.119375 -0.597144 -0.339901 0.761019 1.173092 1.262333 -0.666754 -0.103497 -0.125751 0.173597 0.170552 0.171056 0.158522 0.163499 0.160787 0.158044 0.160280 0.174394 0.175603 0.158042 0.181639 0.157927 0.204277 -0.00000 -6.3628 -0.3476 -5.0924 8.1571 -94.9215 -129.5745 -139.2838 -5.5903 10.3105 -1.4173 26.3385 -8.3146 -18.0239 -5.5903 10.3105 -1.4173 -38.8280 22.3217 -21.0369 -13.5208 -15.5519 13.5926 -3.4497 -11.0465 -21.8826 -10.9986 -5567.5142 -1834.8748 -1126.2276 -275.1783 196.8240 -24.8239 5.4328 40.9823 -12.3385 -1343.2195 -1199.9183 -464.6611 5.4287 50.9337 15.6339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-07T00:00:00.000 0 Single Point pyriftalid CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.0620758 RMSD=9.153e-09 Dipole=-2.5855313,0.214725,1.88899 Quadrupole=19.8196118,-6.1141395,-13.7054723,4.5331913,-6.7026117,-1.8080897 PG=C01 [X(C15H14N2O4S1)] 0 0.4099395769 2.0624618035 -0.3998219072 0 -2.3356197862 -1.5925581723 -1.5509179423 0 -0.3526465754 -0.6902307355 -2.0747074477 0 4.8690196607 -0.0135587839 -0.2400395708 0 1.3165533497 -2.426680756 1.6211014636 0 2.7333244027 0.8748488021 -0.2746450333 0 0.93837502 -0.3384443833 0.7140553557 0 -3.4906475399 -1.3040519675 -0.7028025208 0 -3.1031250155 -0.0293607526 -0.0096904581 0 -1.8321957684 0.3483630102 -0.4271341713 0 -1.2163401185 1.4977483376 0.0888546772 0 -1.3687230662 -0.6415745484 -1.4212627736 0 -4.7402418607 -1.2197122234 -1.5603003096 0 -3.8267709579 0.7331414091 0.9000987661 0 -1.9388712724 2.2652273127 1.0021388669 0 -3.2309088378 1.8905989371 1.3936274985 0 1.4620250876 0.6944161549 0.0750085051 0 3.5672319251 -0.1147766374 0.0636892434 0 1.7871495777 -1.3277782589 1.0124451625 0 3.1453717747 -1.2713176065 0.7176197391 0 5.3228957195 1.1662869936 -0.9387927129 0 -0.1110737449 -2.532718346 1.8190692674 0 -3.5626720036 -2.1308016174 0.0094731025 0 -5.6047705505 -1.0155103707 -0.9234845324 0 -4.6453156985 -0.4171103732 -2.2956509379 0 -4.9066433558 -2.1658556675 -2.0796410054 0 -4.8199027079 0.4373551934 1.2170444243 0 -1.4909135733 3.1561556496 1.425762775 0 -3.7638254413 2.5099271296 2.106239125 0 3.8252204452 -2.0742036989 0.9631558369 0 5.1393583032 2.0624191533 -0.3433371181 0 4.8277768306 1.2555328048 -1.9073236012 0 6.3927026647 1.0167523576 -1.0745633708 0 -0.4757796755 -1.7320269734 2.4643109233 0 -0.255698485 -3.499406744 2.2984472877 0 -0.6321880464 -2.5049852352 0.8600050027