Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization pyriftalid CONF12 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:-.5649,.3112,2.0823;-2.1855,-1.2119,-2.0071;-.9966,-1.9159,-.2684;2.5641,.2066,-1.7572;3.756,-1.9045,2.2073;1.1492,.2601,.0359;1.7412,-.8345,2.0426;-2.9134,-.0502,-2.4369;-2.715,.9177,-1.3141;-1.9095,.3323,-.3589;-1.5273,1.0253,.7876;-1.61,-1.0368,-.8087;-2.3912,.4368,-3.7705;-3.2048,2.2036,-1.1562;-2.0118,2.3149,.951;-2.8487,2.8895,-.0065;.9365,-.1302,1.2709;2.2991,-.1252,-.504;2.8963,-1.1938,1.4975;3.2429,-.8658,.1927;1.5402,.8384,-2.5201;3.4023,-2.2889,3.5316;-3.9642,-.3393,-2.5274;-1.3509,.757,-3.7;-2.4706,-.3426,-4.5283;-2.9868,1.2861,-4.1057;-3.8449,2.6608,-1.8996;-1.7352,2.8874,1.8267;-3.2125,3.8961,.1532;4.1767,-1.1783,-.2527;1.2544,1.8047,-2.1037;.6561,.2044,-2.5979;1.961,.9859,-3.5118;2.4974,-2.8969,3.5488;3.2652,-1.4242,4.1817;4.2373,-2.8814,3.8974; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478451/Gau-3245748.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478451/" 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 CONF12 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 1.7641 1.7628 1.4367 1.3409 1.2005 1.3232 1.4246 1.3221 1.4236 1.3126 1.3274 1.3188 1.3268 1.4957 1.5127 1.0936 1.3798 1.385 1.3932 1.4718 1.3872 1.0908 1.09 1.0901 1.3853 1.0822 1.3955 1.0822 1.0821 1.3874 1.3893 1.0807 1.0903 1.0907 1.0874 1.0903 1.0904 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 103.1941 112.2792 118.3206 118.8821 115.8958 115.8111 103.3909 110.4385 107.3283 114.0575 111.14 110.1056 108.8127 129.7554 121.4319 121.2496 107.5727 131.1766 123.5199 118.713 117.615 121.7254 107.8967 130.3652 111.517 110.9489 109.4772 108.916 108.1968 107.6683 117.6037 121.5393 120.8569 120.7599 119.8518 119.3874 121.3136 119.7757 118.9059 119.7788 112.588 127.6277 119.0717 118.2414 122.6869 119.4111 117.9615 122.6236 115.3347 122.3601 122.2996 112.1452 111.2828 105.6877 109.2654 109.2393 109.1167 111.8049 111.8259 105.6232 109.1743 109.1541 109.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60.8183 -123.7777 8.4779 -172.3105 0.0483 122.4543 -117.5087 177.4986 -1.3338 -6.7583 173.2493 62.9475 -59.7925 -178.117 1.3394 -177.9708 59.647 -63.125 178.2559 -179.4263 1.4927 178.4155 -1.5924 -179.5622 -0.4261 -179.8554 -0.5788 1.3494 -178.7408 -118.6101 61.2998 116.2038 -63.8864 -63.1816 58.4238 177.1166 52.7329 174.3383 -66.9688 178.4656 -59.929 58.7639 178.2049 -2.139 -1.7139 177.9422 -179.4089 0.7251 0.4911 -179.3749 176.9587 1.5077 -2.6058 -178.0568 2.1793 -176.5173 -178.2112 3.0922 -175.8315 4.5283 -0.1553 -179.7955 0.867 -179.9382 -179.2661 -0.0713 -1.0412 179.7571 178.6006 -0.601 -179.2797 -0.124 0.7282 179.8839 179.7051 0.5489 0.4185 -178.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1995.0603436078 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= 3.75D-07 NBFU= 574 Berny optimization. local minimum Step number 13 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00822 0.00950 0.01092 0.01367 0.01618 0.01684 0.01868 0.02088 0.02183 0.02209 0.02228 0.02248 0.02253 0.02284 0.02339 0.02464 0.02542 0.02655 0.02692 0.03088 0.03879 0.04433 0.04704 0.05109 0.05786 0.05856 0.05922 0.07801 0.08710 0.10183 0.10331 0.10777 0.10816 0.14057 0.15292 0.15752 0.15975 0.15996 0.15998 0.15998 0.15999 0.16001 0.16003 0.16019 0.16034 0.16079 0.16196 0.20882 0.22100 0.22698 0.23565 0.23652 0.24558 0.24732 0.24959 0.24993 0.24999 0.25056 0.25272 0.26005 0.26529 0.28833 0.29749 0.30245 0.30906 0.31406 0.33387 0.34390 0.34706 0.34756 0.34767 0.34789 0.34797 0.34816 0.34969 0.35128 0.35152 0.35723 0.35727 0.35742 0.35899 0.36816 0.39929 0.41841 0.42102 0.43639 0.45111 0.46626 0.46654 0.46962 0.47989 0.50220 0.52483 0.56750 0.59564 0.60257 0.61603 0.62842 0.65830 0.94278 1.04587 -2.85773305e-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 3.38297 3.38160 2.76233 2.57516 2.28441 2.53523 2.73220 2.53337 2.72936 2.49909 2.52756 2.51560 2.52731 2.83818 2.86935 2.06649 2.62717 2.62727 2.65015 2.79286 2.63568 2.06414 2.06370 2.06546 2.63062 2.04776 2.64751 2.04740 2.04873 2.62833 2.63446 2.04157 2.06163 2.06158 2.05734 2.06246 2.06261 2.05738 1.79525 1.94772 2.05638 2.06733 2.02028 2.01415 1.80410 1.91449 1.85330 2.01135 1.93760 1.93224 1.90527 2.25601 2.12190 2.10990 1.88245 2.29080 2.16422 2.06437 2.05383 2.11384 1.88460 2.28465 1.93247 1.92251 1.90857 1.90672 1.89868 1.89432 2.05485 2.11619 2.11214 2.11061 2.08754 2.08494 2.11483 2.09169 2.07654 2.08736 1.96800 2.22779 2.07654 2.06256 2.14409 2.08565 2.05165 2.14586 2.01374 2.13635 2.13290 1.93743 1.92312 1.83112 1.92109 1.92547 1.92399 1.93222 1.93263 1.83060 1.91845 1.92450 1.92399 1.09052 -2.09415 0.03219 -3.11763 0.01911 2.17298 -2.02160 3.09584 -0.03247 -0.13423 3.00513 1.09433 -1.03843 -3.10910 0.01359 -3.12033 1.05607 -1.07630 3.13168 -3.12727 0.02391 3.10589 -0.03336 -3.13315 -0.00060 3.13535 -0.01435 0.00261 -3.13962 -2.08596 1.05500 1.98300 -1.15923 -1.08870 1.02223 3.10262 0.93793 3.04886 -1.15394 -3.12831 -1.01738 1.06301 3.11298 -0.02130 -0.02804 3.12087 -3.13565 0.00535 0.00524 -3.13695 3.12755 0.02879 -0.02331 -3.12207 0.03337 -3.09318 -3.09987 0.05677 -3.10931 0.04673 -0.00804 -3.13518 0.01571 3.14017 -3.12530 -0.00083 -0.01434 -3.13895 3.11282 -0.01179 -3.11900 0.00191 0.02027 3.14118 3.13866 0.01770 0.00502 -3.11594 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 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 0.00001 -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 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00007 0.00011 0.00001 0.00028 -0.00009 -0.00010 -0.00008 -0.00009 0.00011 -0.00002 -0.00006 0.00021 0.00022 0.00020 -0.00030 -0.00027 0.00028 0.00029 0.00028 0.00016 -0.00015 0.00003 0.00007 -0.00016 0.00014 -0.00003 -0.00005 0.00003 0.00007 0.00004 0.00009 0.00003 0.00008 0.00014 0.00013 0.00015 0.00013 0.00012 0.00014 0.00012 0.00011 0.00013 0.00007 0.00004 0.00002 -0.00001 -0.00006 -0.00004 -0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00009 0.00013 -0.00013 0.00010 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 3.38298 3.38160 2.76232 2.57512 2.28442 2.53525 2.73216 2.53338 2.72933 2.49911 2.52757 2.51561 2.52733 2.83820 2.86935 2.06649 2.62716 2.62728 2.65015 2.79287 2.63568 2.06414 2.06370 2.06546 2.63061 2.04776 2.64753 2.04740 2.04873 2.62832 2.63446 2.04157 2.06164 2.06159 2.05734 2.06246 2.06261 2.05738 1.79521 1.94773 2.05638 2.06734 2.02027 2.01415 1.80410 1.91448 1.85331 2.01134 1.93759 1.93226 1.90527 2.25601 2.12191 2.10990 1.88245 2.29081 2.16420 2.06439 2.05383 2.11385 1.88461 2.28463 1.93244 1.92253 1.90858 1.90672 1.89868 1.89433 2.05485 2.11619 2.11215 2.11061 2.08755 2.08494 2.11483 2.09170 2.07653 2.08737 1.96800 2.22779 2.07653 2.06255 2.14410 2.08565 2.05165 2.14586 2.01374 2.13635 2.13290 1.93743 1.92315 1.83114 1.92107 1.92546 1.92398 1.93223 1.93264 1.83061 1.91843 1.92449 1.92398 1.09058 -2.09404 0.03220 -3.11735 0.01902 2.17287 -2.02168 3.09576 -0.03235 -0.13425 3.00507 1.09454 -1.03821 -3.10890 0.01329 -3.12060 1.05635 -1.07602 3.13196 -3.12711 0.02376 3.10592 -0.03328 -3.13331 -0.00046 3.13532 -0.01441 0.00263 -3.13954 -2.08592 1.05509 1.98303 -1.15915 -1.08856 1.02236 3.10277 0.93806 3.04898 -1.15380 -3.12819 -1.01727 1.06314 3.11305 -0.02126 -0.02801 3.12087 -3.13571 0.00531 0.00523 -3.13693 3.12755 0.02875 -0.02327 -3.12207 0.03328 -3.09304 -3.10000 0.05687 -3.10932 0.04671 -0.00801 -3.13517 0.01570 3.14019 -3.12532 -0.00083 -0.01435 -3.13899 3.11284 -0.01180 -3.11896 0.00193 0.02026 3.14116 3.13863 0.01769 0.00502 -3.11592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001085 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.373607e-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 1.7902 1.7895 1.4618 1.3627 1.2089 1.3416 1.4458 1.3406 1.4443 1.3225 1.3375 1.3312 1.3374 1.5019 1.5184 1.0935 1.3902 1.3903 1.4024 1.4779 1.3947 1.0923 1.0921 1.093 1.3921 1.0836 1.401 1.0834 1.0841 1.3909 1.3941 1.0804 1.091 1.0909 1.0887 1.0914 1.0915 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 102.86 111.5963 117.8216 118.4492 115.7536 115.4021 103.3675 109.6921 106.1861 115.2418 111.0163 110.7093 109.1642 129.2599 121.5759 120.8886 107.8565 131.2533 124.0005 118.2799 117.6758 121.1141 107.9797 130.9008 110.7221 110.1519 109.353 109.2469 108.7862 108.5368 117.7343 121.249 121.0167 120.9291 119.6074 119.4584 121.1708 119.8451 118.9769 119.5972 112.758 127.6429 118.9768 118.1758 122.8472 119.4988 117.5511 122.9486 115.3791 122.4037 122.2062 111.0068 110.1868 104.9157 110.0706 110.321 110.2363 110.7082 110.7313 104.8854 109.9189 110.266 110.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.482 -119.9858 1.8444 -178.6272 1.0949 124.5024 -115.8293 177.3787 -1.8602 -7.6909 172.1812 62.7007 -59.4977 -178.1385 0.7785 -178.7819 60.5083 -61.6675 179.4321 -179.1793 1.3699 177.9546 -1.9113 -179.5163 -0.0342 179.6422 -0.8222 0.1494 -179.8869 -119.5167 60.447 113.6173 -66.419 -62.3779 58.5696 177.767 53.7395 174.687 -66.1156 -179.2389 -58.2914 60.906 178.3605 -1.2202 -1.6065 178.8128 -179.6597 0.3064 0.3 -179.7338 179.1953 1.6494 -1.3355 -178.8815 1.9119 -177.226 -177.6095 3.2526 -178.1503 2.6776 -0.4604 -179.6325 0.8999 179.9185 -179.0664 -0.0478 -0.8217 -179.8486 178.3516 -0.6753 -178.7056 0.1097 1.1613 179.9766 179.8319 1.014 0.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388276712 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 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:-.5649,.3112,2.0823;-2.1855,-1.2119,-2.0071;-.9966,-1.9159,-.2684;2.5641,.2066,-1.7572;3.756,-1.9045,2.2073;1.1492,.2601,.0359;1.7412,-.8345,2.0426;-2.9134,-.0502,-2.4369;-2.715,.9177,-1.3141;-1.9095,.3323,-.3589;-1.5273,1.0253,.7876;-1.61,-1.0368,-.8087;-2.3912,.4368,-3.7705;-3.2048,2.2036,-1.1562;-2.0118,2.3149,.951;-2.8487,2.8895,-.0065;.9365,-.1302,1.2709;2.2991,-.1252,-.504;2.8963,-1.1938,1.4975;3.2429,-.8658,.1927;1.5402,.8384,-2.5201;3.4023,-2.2889,3.5316;-3.9642,-.3393,-2.5274;-1.3509,.757,-3.7;-2.4706,-.3426,-4.5283;-2.9868,1.2861,-4.1057;-3.8449,2.6608,-1.8996;-1.7352,2.8874,1.8267;-3.2125,3.8961,.1531;4.1767,-1.1783,-.2527;1.2544,1.8047,-2.1037;.6561,.2044,-2.5979;1.961,.9859,-3.5118;2.4974,-2.8969,3.5488;3.2652,-1.4242,4.1817;4.2373,-2.8814,3.8974; 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3.990609 5.062703 5.228336 5.467683 3.989806 2.387641 4.735822 3.659237 0.000000 5.021236 8.242826 6.173378 5.959253 1.444315 4.921488 2.689319 9.217214 8.594905 7.256276 6.630414 7.020762 9.924379 9.349301 7.569490 8.874961 4.020058 4.746347 2.393331 3.664188 7.124187 0.000000 5.805817 2.055180 4.059407 6.556452 9.404131 5.743353 7.472047 1.093541 2.151643 3.060271 4.339507 3.002064 2.162333 3.002702 4.800350 4.261832 6.272874 6.609640 8.149939 7.821916 5.458467 9.998821 0.000000 5.923970 2.716952 4.390123 4.355876 8.366179 4.531014 6.809608 2.161554 2.779627 3.457269 4.557974 3.437270 1.092293 3.494175 5.009551 4.569922 5.604607 4.941604 7.072979 6.285723 2.972952 9.327250 3.071032 0.000000 6.980230 2.678114 4.804788 5.752279 9.521226 5.880252 7.975892 2.154215 3.478040 4.291606 5.612027 3.908594 1.092064 4.305720 6.147132 5.602339 6.819743 6.295188 8.275591 7.551155 4.475672 10.420645 2.489865 1.781049 0.000000 6.782736 3.380214 5.421969 6.076946 9.902170 5.946126 8.142913 2.144783 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6.346200 6.245683 5.951186 7.709346 8.167399 7.198917 8.096562 3.747188 2.170731 2.171658 1.080354 4.051210 4.044814 8.601466 6.841206 8.076997 8.548589 9.025321 7.435695 8.917304 0.000000 4.821518 4.279727 4.543452 2.100353 6.244806 2.636267 4.960574 4.276200 3.911041 3.734356 4.040056 4.014440 3.940168 4.393516 4.489147 4.655555 3.910605 2.720889 4.981105 4.057254 1.090969 7.332995 5.364068 2.936622 4.648766 4.440226 4.962849 5.111194 5.375373 4.583512 0.000000 4.866950 3.055414 3.373765 2.090247 6.109944 2.688500 4.890668 3.528663 3.698649 3.404087 4.175541 3.004404 3.288534 4.670905 5.040893 5.253783 3.904575 2.686582 4.875435 3.954460 1.090941 7.195489 4.580445 2.413974 3.687849 4.152236 5.262674 5.843527 6.171863 4.451058 1.788087 0.000000 6.218409 4.710457 5.132129 2.021375 6.695554 3.731989 5.888129 4.914167 5.060200 4.968399 5.555224 4.774450 4.206562 5.742007 6.170193 6.258697 5.046982 3.246914 5.572065 4.361576 1.088695 7.957776 5.960148 3.141948 4.533178 4.831452 6.160491 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1.788494 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:-.5976,-2.1441,.1947;2.4668,1.0627,1.8041;.4023,.2932,2.212;-1.0803,2.6317,-1.2298;-4.88,.2776,.1586;-.8957,.4197,-.5972;-2.8183,-.7717,.1481;3.6051,.7645,.9369;3.1061,-.3681,.086;1.7986,-.67,.4491;1.0799,-1.6733,-.2168;1.4174,.2286,1.5588;4.011,2.015,.1772;3.7612,-1.0657,-.9225;1.7345,-2.3769,-1.2276;3.0608,-2.0807,-1.5684;-1.5219,-.6459,-.1268;-1.657,1.5018,-.7934;-3.5619,.3157,-.083;-3.0284,1.5114,-.5618;.3632,2.6678,-1.3033;-5.4489,-.9432,.6803;4.4123,.4336,1.5963;3.2,2.3535,-.4715;4.2693,2.8129,.8767;4.8867,1.7962,-.4391;4.782,-.8288,-1.1984;1.2069,-3.1546,-1.7666;3.5382,-2.6458,-2.3609;-3.6365,2.3898,-.7223;.7372,1.9289,-2.0135;.7949,2.4913,-.3172;.6013,3.674,-1.644;-5.0025,-1.196,1.6437;-5.3079,-1.7663,-.0224;-6.5094,-.7284,.8008; 0.4726518 0.1858048 0.1609245 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= 593 593 593 593 593 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= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.22D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 2.67361788e+00 -8.10299782e-03 -1.76880714e+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 -0.003784322 -0.000185062 0.012836051 -0.000999896 -0.013261909 -0.012565838 0.008775991 -0.013226958 0.006446872 0.009226701 0.000101975 -0.010602487 0.012935315 -0.006236531 0.000154187 -0.006443371 0.006338499 -0.006655167 -0.001157311 -0.003851727 0.011259057 -0.006868044 0.008380994 -0.004034014 -0.003065450 0.002283539 -0.002584508 0.001392245 -0.002978652 0.000229193 -0.001610532 0.000987236 0.000429968 -0.001249713 0.009793112 0.006422320 0.001233208 0.001039060 -0.005190393 -0.003035105 0.002015071 -0.003869161 -0.000177321 0.004183108 0.003177186 -0.001187180 0.004825693 0.001276210 -0.002381496 0.000699770 0.000878337 0.003409672 -0.004402861 0.007676754 -0.001700350 0.004009040 -0.008061128 0.004821682 -0.001126797 -0.002353011 -0.008221076 0.005326852 -0.008583207 -0.001238178 -0.004486762 0.012009591 0.000012962 -0.001309793 0.000689019 0.001475077 -0.000269308 0.001214403 -0.000168991 -0.002199930 -0.000196683 -0.001389045 0.001792691 0.000155560 -0.000561401 0.000164375 -0.000934944 0.000397876 0.000322221 0.000927408 -0.000448823 0.001461803 0.000178040 -0.000232257 -0.000058674 0.000091290 0.000619407 0.000537884 0.002011611 -0.000130563 -0.001730550 0.001437912 0.001632593 -0.000285914 -0.000957048 -0.001419884 -0.000211058 -0.001724784 -0.000311296 0.002186091 -0.000696522 0.001848879 -0.000626527 -0.000492074 0.013261909 0.004806697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.98440615784 -1388.98440711411 -0.000000956266 -1388.98440709864 0.000000015470 -1388.98440712964 -0.000000031008 -1388.98440713011 -0.000000000462 -1388.98440713040 -0.000000000295 -1388.98440713007 0.000000000330 -1388.98440713042 -0.000000000351 -1388.98440713012 0.000000000297 -1388.98440713 9 1.384453909619e+03 -7.218292337675e+03 2.466148941962e+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) PT93355.800S Fri Sep 6 23:49:14 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 -0.077266 -0.058906 -0.339159 -0.197066 -0.198353 0.014942 -0.055121 -0.046196 0.259897 0.699219 0.035196 -0.080141 -0.549018 -0.689585 -0.071372 -0.188385 -0.601144 0.259660 0.150932 -0.265245 -0.214488 -0.271101 0.212855 0.172054 0.180274 0.174325 0.161788 0.181251 0.173974 0.166150 0.177429 0.173825 0.177960 0.177932 0.175581 0.177301 -0.00000 -88.87099 -19.17558 -19.17143 -19.17111 -19.12163 -14.32077 -14.31851 -10.31530 -10.28689 -10.28633 -10.28375 -10.24948 -10.23207 -10.21785 -10.21732 -10.20670 -10.20609 -10.19688 -10.19528 -10.19455 -10.17966 -10.16975 -7.95724 -5.92126 -5.91703 -5.91126 -1.11715 -1.09614 -1.09124 -1.03860 -0.99748 -0.89839 -0.89274 -0.82863 -0.80541 -0.79036 -0.77322 -0.73979 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2.12904 2.15277 2.16661 2.18144 2.19208 2.20178 2.22780 2.25117 2.27319 2.27569 2.29115 2.30145 2.34593 2.35854 2.36404 2.37351 2.38047 2.41083 2.43828 2.45079 2.46470 2.47280 2.49724 2.50100 2.51845 2.52966 2.53373 2.54279 2.54776 2.55423 2.57930 2.58456 2.60963 2.61546 2.62586 2.63143 2.66644 2.66927 2.68371 2.70192 2.71009 2.71451 2.72955 2.73671 2.74393 2.75098 2.75653 2.76281 2.77218 2.77914 2.78340 2.79607 2.80336 2.81274 2.81835 2.83004 2.84056 2.85262 2.85744 2.86964 2.87756 2.88506 2.90164 2.92931 2.93763 2.95809 2.96906 2.99170 2.99883 3.01745 3.04797 3.04949 3.07442 3.09608 3.09877 3.10360 3.12810 3.14633 3.18146 3.18702 3.19428 3.20200 3.21431 3.22413 3.24061 3.30153 3.33310 3.34071 3.34871 3.37931 3.39172 3.39613 3.41067 3.43605 3.47112 3.53110 3.54918 3.56886 3.61966 3.67246 3.69779 3.77749 3.78285 3.78989 3.79559 3.81034 3.81695 3.83056 3.88554 3.91218 3.93809 3.95929 3.97748 3.99107 4.02205 4.07162 4.07462 4.12632 4.13335 4.18349 4.20826 4.29027 4.31276 4.33769 4.41022 4.59084 4.83374 4.87720 5.00247 5.02618 5.07849 5.10498 5.22206 5.26938 5.36360 5.38450 5.39808 5.66549 5.75612 5.82929 5.91490 8.04296 17.39294 17.56301 17.60223 23.54485 23.71599 23.81544 23.87256 23.89609 23.91937 23.92677 23.93271 23.93716 23.95490 23.97280 24.05686 24.07799 24.10146 24.16781 35.62883 35.69595 49.91863 49.94108 49.97691 50.06144 189.22681 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 -0.048676 -0.076320 -0.341796 -0.214681 -0.216567 0.032625 -0.045374 -0.044696 0.276013 0.778547 0.087136 -0.085940 -0.573052 -0.691053 -0.208500 -0.205336 -0.646775 0.281212 0.182137 -0.294310 -0.204814 -0.263481 0.215114 0.178278 0.182058 0.175241 0.164615 0.183205 0.176650 0.169342 0.180879 0.180499 0.180644 0.179606 0.177528 0.180043 -0.00000 2.58969667e+00 -1.89840721e-01 -1.99759120e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5824 -0.4825 -5.0774 8.3271 -93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899 28.2843 -7.7809 -20.5034 4.9861 -8.9998 0.4899 37.4746 21.9926 -24.8940 18.5918 -21.1277 11.1811 2.9358 -13.0376 -19.7282 9.2041 -5215.6412 -2051.1114 -1015.8240 255.8974 -154.3519 27.2788 26.7229 -32.5250 -5.6995 -1337.3031 -1155.3013 -483.9588 18.0411 -49.3614 -23.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1388.9844071 3.953E-9 6.949E-6 2.3968996,-7.4951622,5.0982626,-13.0708459,11.8077896,-7.6445362 C01 [X(C15H14N2O4S1)] -1.33954 2.7022858 -1.2791494 -0.000003851 -0.000012641 -0.000002011 0.000003781 -0.000004883 0.000008063 -0.000003927 -0.000008291 0.000000617 -0.000002076 0.000015196 -0.000005878 -0.000001932 -0.000012662 0.000002685 -0.000003613 -0.000011758 -0.000001940 -0.000004208 -0.000010903 -0.000010912 -0.000006677 -0.000004825 0.000003058 -0.000001338 0.000001376 -0.000006833 -0.000000832 -0.000009129 0.000000811 -0.000000273 -0.000010050 0.000007829 0.000017928 0.000007152 -0.000027021 0.000001615 0.000000351 -0.000003166 -0.000005652 -0.000001631 -0.000000782 -0.000003311 -0.000001922 0.000005702 -0.000006604 -0.000002332 0.000002750 0.000000706 0.000030909 0.000016028 0.000002695 0.000006974 -0.000000750 0.000005888 0.000000651 0.000001636 0.000000395 0.000005587 0.000002694 0.000007706 0.000001327 0.000008107 0.000006546 0.000007199 -0.000005743 0.000002604 -0.000000857 -0.000006143 0.000004221 0.000005030 0.000000774 0.000004282 0.000005542 -0.000003993 0.000001030 0.000002994 0.000000940 -0.000002998 -0.000003967 0.000001925 -0.000006804 -0.000006907 0.000003410 -0.000007751 -0.000006212 0.000005830 0.000002400 0.000008243 0.000000244 0.000000630 0.000006803 0.000003327 -0.000003507 0.000004041 -0.000000882 0.000000980 0.000009644 0.000002241 0.000002740 -0.000005152 -0.000003175 -0.000002738 -0.000004435 0.000001073 0.000001944 -0.000000463 -0.000000516 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:-.6566,.123,2.1032;-2.2303,-1.1526,-2.1582;-1.1183,-1.998,-.4063;2.5127,.1139,-1.7732;3.8692,-1.7984,2.2778;1.0864,.1307,.0415;1.7557,-.8761,2.0932;-2.9233,.0775,-2.5372;-2.716,.9728,-1.3493;-1.9673,.2963,-.393;-1.6,.9208,.8078;-1.6906,-1.0601,-.9104;-2.3602,.5991,-3.8473;-3.1562,2.2751,-1.1417;-2.0417,2.2265,1.0205;-2.8168,2.8899,.0602;.8987,-.2412,1.2966;2.2694,-.1954,-.4906;2.9411,-1.1657,1.5459;3.2659,-.8474,.2281;1.4175,.6331,-2.5615;3.5436,-2.1613,3.6373;-3.9781,-.1888,-2.6484;-1.3031,.8524,-3.74;-2.4723,-.1531,-4.631;-2.9086,1.4962,-4.1456;-3.7432,2.796,-1.889;-1.7712,2.7409,1.9349;-3.1411,3.9055,.2572;4.2189,-1.1077,-.2091;1.0614,1.5825,-2.1589;.601,-.0897,-2.5936;1.8327,.7768,-3.5576;2.6892,-2.84,3.6615;3.3296,-1.2726,4.2338;4.4339,-2.6622,4.0139; Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization pyriftalid CONF12 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:-.6566,.123,2.1032;-2.2303,-1.1526,-2.1582;-1.1183,-1.998,-.4063;2.5127,.1139,-1.7732;3.8692,-1.7984,2.2778;1.0864,.1307,.0415;1.7557,-.8761,2.0932;-2.9233,.0775,-2.5372;-2.716,.9728,-1.3493;-1.9673,.2963,-.393;-1.6,.9208,.8078;-1.6906,-1.0601,-.9104;-2.3602,.5991,-3.8473;-3.1562,2.2751,-1.1417;-2.0417,2.2265,1.0205;-2.8168,2.8899,.0602;.8987,-.2412,1.2966;2.2694,-.1954,-.4906;2.9411,-1.1658,1.5459;3.2659,-.8474,.2281;1.4175,.6331,-2.5615;3.5436,-2.1613,3.6373;-3.9781,-.1888,-2.6484;-1.3031,.8524,-3.74;-2.4723,-.1531,-4.631;-2.9086,1.4962,-4.1456;-3.7432,2.796,-1.889;-1.7712,2.7409,1.9349;-3.1411,3.9055,.2572;4.2189,-1.1077,-.2091;1.0614,1.5825,-2.1589;.601,-.0897,-2.5936;1.8327,.7768,-3.5576;2.6892,-2.84,3.6615;3.3296,-1.2726,4.2338;4.4339,-2.6622,4.0139; Optimization pyriftalid CONF12 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 1.7902 1.7895 1.4618 1.3627 1.2089 1.3416 1.4458 1.3406 1.4443 1.3225 1.3375 1.3312 1.3374 1.5019 1.5184 1.0935 1.3902 1.3903 1.4024 1.4779 1.3947 1.0923 1.0921 1.093 1.3921 1.0836 1.401 1.0834 1.0841 1.3909 1.3941 1.0804 1.091 1.0909 1.0887 1.0914 1.0915 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 102.86 111.5963 117.8216 118.4492 115.7536 115.4021 103.3675 109.6921 106.1861 115.2418 111.0163 110.7093 109.1642 129.2599 121.5759 120.8886 107.8565 131.2533 124.0005 118.2799 117.6758 121.1141 107.9797 130.9008 110.7221 110.1519 109.353 109.2469 108.7862 108.5368 117.7343 121.249 121.0167 120.9291 119.6074 119.4584 121.1708 119.8451 118.9769 119.5972 112.758 127.6429 118.9768 118.1758 122.8472 119.4988 117.5511 122.9486 115.3791 122.4037 122.2062 111.0068 110.1868 104.9157 110.0706 110.321 110.2363 110.7082 110.7313 104.8854 109.9189 110.266 110.2363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 62.482 -119.9858 1.8444 -178.6272 1.0949 124.5024 -115.8293 177.3787 -1.8602 -7.6909 172.1812 62.7007 -59.4977 -178.1385 0.7785 -178.7819 60.5083 -61.6675 179.4321 -179.1793 1.3699 177.9546 -1.9113 -179.5163 -0.0342 179.6422 -0.8222 0.1494 -179.8869 -119.5167 60.447 113.6173 -66.419 -62.3779 58.5696 177.767 53.7395 174.687 -66.1156 -179.2389 -58.2914 60.906 178.3605 -1.2202 -1.6065 178.8128 -179.6597 0.3064 0.3 -179.7338 179.1953 1.6494 -1.3355 -178.8815 1.9119 -177.226 -177.6095 3.2526 -178.1503 2.6776 -0.4604 -179.6325 0.8999 179.9185 -179.0664 -0.0478 -0.8217 -179.8486 178.3516 -0.6753 -178.7056 0.1097 1.1613 179.9766 179.8319 1.014 0.2878 -178.5301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00286 0.00467 0.00526 0.00608 0.00772 0.01029 0.01207 0.01296 0.01424 0.01599 0.01652 0.01829 0.01897 0.02013 0.02269 0.02356 0.02463 0.02713 0.02832 0.03206 0.04056 0.04325 0.04430 0.04466 0.04682 0.05310 0.05380 0.05876 0.07104 0.08161 0.08286 0.08410 0.08412 0.08702 0.10039 0.10963 0.11277 0.11899 0.12293 0.12477 0.12598 0.12695 0.14606 0.15478 0.15718 0.16677 0.17043 0.17353 0.18478 0.18630 0.18751 0.18891 0.19060 0.19259 0.19885 0.20832 0.21242 0.21926 0.22567 0.23159 0.23405 0.24026 0.24907 0.25721 0.26576 0.27412 0.28266 0.30471 0.31154 0.32414 0.32688 0.33162 0.33258 0.33710 0.33734 0.33743 0.33800 0.33881 0.34287 0.34427 0.34464 0.35353 0.35576 0.35757 0.35840 0.35962 0.36099 0.36762 0.39858 0.40312 0.41689 0.42615 0.45019 0.46488 0.48713 0.50028 0.51032 0.52493 0.55900 0.59832 0.82939 0.97221 Angle between quadratic step and forces= 67.90 degrees. 1 2 0.00018994 0.00000009 0.00000004 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 3.38297 3.38160 2.76233 2.57516 2.28441 2.53523 2.73220 2.53337 2.72936 2.49909 2.52756 2.51560 2.52731 2.83818 2.86935 2.06649 2.62717 2.62727 2.65015 2.79286 2.63568 2.06414 2.06370 2.06546 2.63062 2.04776 2.64751 2.04740 2.04873 2.62833 2.63446 2.04157 2.06163 2.06158 2.05734 2.06246 2.06261 2.05738 1.79525 1.94772 2.05638 2.06733 2.02028 2.01415 1.80410 1.91449 1.85330 2.01135 1.93760 1.93224 1.90527 2.25601 2.12190 2.10990 1.88245 2.29080 2.16422 2.06437 2.05383 2.11384 1.88460 2.28465 1.93247 1.92251 1.90857 1.90672 1.89868 1.89432 2.05485 2.11619 2.11214 2.11061 2.08754 2.08494 2.11483 2.09169 2.07654 2.08736 1.96800 2.22779 2.07654 2.06256 2.14409 2.08565 2.05165 2.14586 2.01374 2.13635 2.13290 1.93743 1.92312 1.83112 1.92109 1.92547 1.92399 1.93222 1.93263 1.83060 1.91845 1.92450 1.92399 1.09052 -2.09415 0.03219 -3.11763 0.01911 2.17298 -2.02160 3.09584 -0.03247 -0.13423 3.00513 1.09433 -1.03843 -3.10910 0.01359 -3.12033 1.05607 -1.07630 3.13168 -3.12727 0.02391 3.10589 -0.03336 -3.13315 -0.00060 3.13535 -0.01435 0.00261 -3.13962 -2.08596 1.05500 1.98300 -1.15923 -1.08870 1.02223 3.10262 0.93793 3.04886 -1.15394 -3.12831 -1.01738 1.06301 3.11298 -0.02130 -0.02804 3.12087 -3.13565 0.00535 0.00524 -3.13695 3.12755 0.02879 -0.02331 -3.12207 0.03337 -3.09318 -3.09987 0.05677 -3.10931 0.04673 -0.00804 -3.13518 0.01571 3.14017 -3.12530 -0.00083 -0.01434 -3.13895 3.11282 -0.01179 -3.11900 0.00191 0.02027 3.14118 3.13866 0.01770 0.00502 -3.11594 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 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 0.00001 -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 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 -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 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 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00003 0.00026 -0.00010 -0.00013 -0.00013 -0.00007 0.00011 -0.00012 -0.00014 0.00030 0.00029 0.00028 -0.00067 -0.00063 0.00074 0.00074 0.00072 0.00015 -0.00019 0.00007 0.00010 -0.00017 0.00015 0.00003 -0.00001 0.00005 0.00010 0.00007 0.00012 0.00008 0.00013 0.00007 0.00009 0.00010 0.00005 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00001 0.00003 -0.00004 -0.00007 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00005 -0.00007 0.00013 -0.00014 0.00006 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00011 -0.00009 -0.00006 -0.00005 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00003 0.00026 -0.00010 -0.00013 -0.00013 -0.00007 0.00011 -0.00012 -0.00014 0.00030 0.00029 0.00028 -0.00067 -0.00063 0.00074 0.00074 0.00072 0.00015 -0.00019 0.00007 0.00010 -0.00017 0.00015 0.00003 -0.00001 0.00005 0.00010 0.00007 0.00012 0.00008 0.00013 0.00007 0.00009 0.00010 0.00005 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00001 0.00003 -0.00004 -0.00007 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00005 -0.00007 0.00013 -0.00014 0.00006 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00011 -0.00009 -0.00006 -0.00005 3.38298 3.38159 2.76234 2.57512 2.28442 2.53525 2.73216 2.53338 2.72934 2.49910 2.52756 2.51561 2.52732 2.83819 2.86936 2.06649 2.62718 2.62728 2.65017 2.79288 2.63570 2.06414 2.06370 2.06547 2.63062 2.04776 2.64752 2.04740 2.04873 2.62833 2.63447 2.04157 2.06164 2.06159 2.05734 2.06247 2.06260 2.05738 1.79523 1.94773 2.05636 2.06735 2.02030 2.01417 1.80410 1.91449 1.85331 2.01132 1.93762 1.93224 1.90527 2.25601 2.12190 2.10991 1.88244 2.29081 2.16421 2.06439 2.05382 2.11384 1.88462 2.28463 1.93246 1.92254 1.90856 1.90672 1.89866 1.89432 2.05485 2.11619 2.11215 2.11062 2.08755 2.08493 2.11483 2.09170 2.07653 2.08736 1.96803 2.22776 2.07653 2.06256 2.14409 2.08566 2.05166 2.14584 2.01375 2.13634 2.13291 1.93743 1.92316 1.83113 1.92109 1.92545 1.92398 1.93222 1.93266 1.83061 1.91844 1.92449 1.92398 1.09054 -2.09412 0.03217 -3.11737 0.01901 2.17284 -2.02173 3.09577 -0.03236 -0.13435 3.00499 1.09464 -1.03814 -3.10882 0.01292 -3.12096 1.05681 -1.07556 3.13240 -3.12712 0.02372 3.10596 -0.03326 -3.13332 -0.00045 3.13538 -0.01436 0.00266 -3.13952 -2.08589 1.05512 1.98308 -1.15910 -1.08863 1.02232 3.10272 0.93798 3.04893 -1.15386 -3.12825 -1.01730 1.06310 3.11305 -0.02129 -0.02801 3.12083 -3.13572 0.00529 0.00522 -3.13695 3.12752 0.02876 -0.02326 -3.12202 0.03330 -3.09305 -3.10001 0.05682 -3.10929 0.04673 -0.00802 -3.13518 0.01570 3.14019 -3.12531 -0.00082 -0.01434 -3.13898 3.11284 -0.01179 -3.11895 0.00195 0.02029 3.14118 3.13855 0.01761 0.00496 -3.11598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001079 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.655856e-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 1.7902 1.7895 1.4618 1.3627 1.2089 1.3416 1.4458 1.3406 1.4443 1.3225 1.3375 1.3312 1.3374 1.5019 1.5184 1.0935 1.3902 1.3903 1.4024 1.4779 1.3947 1.0923 1.0921 1.093 1.3921 1.0836 1.401 1.0834 1.0841 1.3909 1.3941 1.0804 1.091 1.0909 1.0887 1.0914 1.0915 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 102.86 111.5963 117.8216 118.4492 115.7536 115.4021 103.3675 109.6921 106.1861 115.2418 111.0163 110.7093 109.1642 129.2599 121.5759 120.8886 107.8565 131.2533 124.0005 118.2799 117.6758 121.1141 107.9797 130.9008 110.7221 110.1519 109.353 109.2469 108.7862 108.5368 117.7343 121.249 121.0167 120.9291 119.6074 119.4584 121.1708 119.8451 118.9769 119.5972 112.758 127.6429 118.9768 118.1758 122.8472 119.4988 117.5511 122.9486 115.3791 122.4037 122.2062 111.0068 110.1868 104.9157 110.0706 110.321 110.2363 110.7082 110.7313 104.8854 109.9189 110.266 110.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.482 -119.9858 1.8444 -178.6272 1.0949 124.5024 -115.8293 177.3787 -1.8602 -7.6909 172.1812 62.7007 -59.4977 -178.1385 0.7785 -178.7819 60.5083 -61.6675 179.4321 -179.1793 1.3699 177.9546 -1.9113 -179.5163 -0.0342 179.6422 -0.8222 0.1494 -179.8869 -119.5167 60.447 113.6173 -66.419 -62.3779 58.5696 177.767 53.7395 174.687 -66.1156 -179.2389 -58.2914 60.906 178.3605 -1.2202 -1.6065 178.8128 -179.6597 0.3064 0.3 -179.7338 179.1953 1.6494 -1.3355 -178.8815 1.9119 -177.226 -177.6095 3.2526 -178.1503 2.6776 -0.4604 -179.6325 0.8999 179.9185 -179.0664 -0.0478 -0.8217 -179.8486 178.3516 -0.6753 -178.7056 0.1097 1.1613 179.9766 179.8319 1.014 0.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1978.7400497932 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 -0.0390196113 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.718471 0.000000 3.318058 2.240717 0.000000 5.007037 4.924247 4.417332 0.000000 4.919819 7.569656 5.667397 4.680515 0.000000 2.699763 4.181638 3.097193 2.308129 4.057868 0.000000 2.610993 5.834368 3.970650 4.062309 2.313335 2.381464 0.000000 5.164657 1.461762 3.479430 5.489473 8.534663 4.767574 6.651541 0.000000 4.108988 2.325424 3.502583 5.315696 8.012542 4.135457 5.938541 1.501901 0.000000 2.824769 2.298823 2.446451 4.691267 6.751717 3.088879 4.627826 2.357827 1.390238 0.000000 1.790191 3.673336 3.197724 4.922024 6.282282 2.903143 4.017724 3.694742 2.429257 1.402399 0.000000 3.398663 1.362714 1.208856 4.448625 6.451434 3.167930 4.575216 2.336681 2.318850 1.477919 2.623797 0.000000 6.207865 2.436816 4.486416 5.318049 9.059206 5.217336 7.376069 1.518392 2.550724 3.489698 4.727679 3.438999 0.000000 4.627100 3.693220 4.791051 6.099667 8.811558 4.898846 6.672541 2.613704 1.390291 2.426901 2.838445 3.650433 3.280685 0.000000 2.741535 4.643056 4.553585 5.745418 7.260847 3.890521 5.019750 4.248824 2.764462 2.393537 1.394744 3.827990 5.142450 2.433012 0.000000 4.061561 4.648338 5.195601 6.282536 8.461674 4.780006 6.262891 3.829849 2.381615 2.766506 2.432444 4.220547 4.552458 1.392063 1.401003 0.000000 1.789465 4.749482 3.170900 3.486329 3.494435 1.322464 1.331200 5.422859 4.641280 3.370151 2.798744 3.499446 6.147053 5.359158 3.848697 5.013757 0.000000 3.923082 4.893377 3.838430 1.341588 3.576683 1.337526 2.720939 5.588128 5.192016 4.266272 4.231325 4.075041 5.773363 5.997113 5.170584 5.974267 2.252777 0.000000 3.861935 6.361179 4.580672 3.582940 1.340601 2.717349 1.337396 7.253150 6.705154 5.476262 5.051748 5.243787 7.765604 7.499387 6.050809 7.197834 2.255691 2.353739 0.000000 4.454559 5.999654 4.576843 2.344449 2.338722 2.396142 2.400051 6.841598 6.448604 5.392563 5.209525 5.089994 7.095988 7.271173 6.184438 7.141007 2.666923 1.390850 1.394097 0.000000 5.130440 4.081384 4.242418 1.445817 5.944863 2.671608 4.904965 4.376229 4.320970 4.033896 4.532106 3.905556 3.990609 5.062703 5.228336 5.467683 3.989806 2.387641 4.735822 3.659237 0.000000 5.021236 8.242826 6.173378 5.959253 1.444315 4.921488 2.689319 9.217214 8.594905 7.256276 6.630414 7.020762 9.924379 9.349301 7.569490 8.874961 4.020058 4.746347 2.393331 3.664188 7.124187 0.000000 5.805817 2.055180 4.059407 6.556452 9.404131 5.743353 7.472047 1.093541 2.151643 3.060271 4.339507 3.002064 2.162333 3.002702 4.800350 4.261832 6.272874 6.609640 8.149939 7.821916 5.458467 9.998821 0.000000 5.923970 2.716952 4.390123 4.355876 8.366179 4.531014 6.809608 2.161554 2.779627 3.457269 4.557974 3.437270 1.092293 3.494175 5.009551 4.569922 5.604607 4.941604 7.072979 6.285723 2.972952 9.327250 3.071032 0.000000 6.980230 2.678114 4.804788 5.752279 9.521226 5.880252 7.975892 2.154215 3.478040 4.291606 5.612027 3.908594 1.092064 4.305720 6.147132 5.602339 6.819743 6.295188 8.275591 7.551155 4.475672 10.420645 2.489865 1.781049 0.000000 6.782736 3.380214 5.421969 6.076946 9.902170 5.946126 8.142913 2.144783 2.851366 4.050647 5.155541 4.299436 1.092997 3.113080 5.288946 4.431671 6.865305 6.559937 8.584789 7.921220 4.687157 10.750921 2.494912 1.776708 1.773749 0.000000 5.710562 4.237013 5.663144 6.807546 9.819332 5.844295 7.718869 2.912514 2.161073 3.411760 3.922048 4.476653 3.251745 1.083628 3.418249 2.160253 6.396929 6.859717 8.495539 8.178223 5.635869 10.402544 3.088745 3.627344 4.222627 2.734594 0.000000 2.850290 5.667718 5.325813 6.245145 7.248229 4.308591 5.054409 5.331058 3.847643 3.381281 2.147626 4.748621 6.194117 3.405954 1.083438 2.151657 4.053269 5.552579 6.133432 6.415667 5.901494 7.428145 5.870168 5.999100 7.209527 6.309886 4.302773 0.000000 4.887495 5.678715 6.275596 7.103712 9.260674 5.671589 7.086103 4.744476 3.370768 3.850499 3.403860 5.303236 5.328139 2.148332 2.147056 1.084143 5.881782 6.830041 8.023125 7.977399 6.279643 9.639267 5.089794 5.355097 6.388604 5.024295 2.490003 2.459081 0.000000 5.534564 6.737511 5.414577 2.617276 2.604537 3.377724 3.379591 7.604970 7.329553 6.346200 6.245683 5.951186 7.709346 8.167399 7.198917 8.096562 3.747188 2.170731 2.171658 1.080354 4.051210 4.044814 8.601466 6.841206 8.076997 8.548589 9.025321 7.435695 8.917304 0.000000 4.821518 4.279727 4.543452 2.100353 6.244806 2.636267 4.960574 4.276200 3.911041 3.734356 4.040056 4.014440 3.940168 4.393516 4.489147 4.655555 3.910605 2.720889 4.981105 4.057254 1.090969 7.332995 5.364068 2.936622 4.648766 4.440226 4.962849 5.111194 5.375373 4.583512 0.000000 4.866950 3.055414 3.373765 2.090247 6.109944 2.688500 4.890668 3.528663 3.698649 3.404087 4.175541 3.004404 3.288534 4.670905 5.040893 5.253783 3.904575 2.686582 4.875435 3.954460 1.090941 7.195489 4.580445 2.413974 3.687849 4.152236 5.262674 5.843527 6.171863 4.451058 1.788087 0.000000 6.218409 4.710457 5.132129 2.021375 6.695554 3.731989 5.888129 4.914167 5.060200 4.968399 5.555224 4.774450 4.206562 5.742007 6.170193 6.258697 5.046982 3.246914 5.572065 4.361576 1.088695 7.957776 5.960148 3.141948 4.533178 4.831452 6.160491 6.856580 7.005682 4.523072 1.788972 1.788029 0.000000 4.733040 7.805036 5.634963 6.188074 2.095716 4.949583 2.680966 8.856370 8.298350 6.925224 6.378452 6.576691 9.680145 9.132640 7.417998 8.724503 3.943601 4.940635 2.709641 4.011391 7.239131 1.091406 9.554910 9.184471 10.130501 10.539887 10.195523 7.350034 9.543708 4.507976 7.488961 7.145017 8.119719 0.000000 4.730361 8.472595 6.468381 6.218772 2.096059 4.957466 2.686301 9.314880 8.530097 7.205952 6.391359 7.190958 10.058826 9.140505 7.170822 8.516053 3.949645 4.960226 2.717879 4.028687 7.311866 1.091484 10.096568 9.463534 10.653655 10.807200 10.201317 6.885612 9.192105 4.533948 7.359487 7.447011 8.194278 1.787233 0.000000 6.109055 9.207937 7.127827 6.699871 2.019713 5.897972 3.748559 10.224990 9.648784 8.315588 7.715244 8.020269 10.890060 10.419604 8.648362 9.951369 5.073663 5.573197 3.249426 4.357788 7.949433 1.088719 11.012038 10.265892 11.345770 11.738074 11.467406 8.486412 10.706383 4.505120 8.215477 8.060299 8.713245 1.788753 1.788494 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:-.5976,-2.1441,.1947;2.4668,1.0627,1.8041;.4023,.2932,2.212;-1.0803,2.6317,-1.2298;-4.88,.2776,.1586;-.8957,.4197,-.5972;-2.8183,-.7717,.1481;3.6051,.7645,.9369;3.1061,-.3681,.086;1.7986,-.67,.4491;1.0799,-1.6733,-.2168;1.4174,.2286,1.5588;4.011,2.015,.1772;3.7612,-1.0657,-.9225;1.7345,-2.3769,-1.2276;3.0608,-2.0807,-1.5684;-1.5219,-.6459,-.1268;-1.657,1.5018,-.7934;-3.5619,.3157,-.083;-3.0284,1.5114,-.5618;.3632,2.6678,-1.3033;-5.4489,-.9432,.6803;4.4123,.4336,1.5963;3.2,2.3535,-.4715;4.2693,2.8129,.8767;4.8867,1.7962,-.4391;4.782,-.8288,-1.1984;1.2069,-3.1546,-1.7666;3.5382,-2.6458,-2.3609;-3.6365,2.3898,-.7223;.7372,1.9289,-2.0135;.7949,2.4913,-.3172;.6013,3.674,-1.644;-5.0025,-1.196,1.6437;-5.3079,-1.7663,-.0224;-6.5094,-.7284,.8008; 0.4726518 0.1858048 0.1609245 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= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.22D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98440713026 -1388.98440713 1 1.384453909558e+03 -7.218292337348e+03 2.466148941695e+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= 800000000 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= 3.17D+02 5.00D+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= 6.03D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 6.38D-01 1.17D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.44D-03 9.01D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 9.36D-06 3.04D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.67D-08 7.75D-06. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.58D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.87D-14 2.43D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 6.16D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.711 9.823 302.343 -40.113 15.182 232.363 419.860 14.051 344.673 -49.187 15.787 273.112 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73930.700S Sat Sep 7 02:24:04 2024 -88.87099 -19.17558 -19.17143 -19.17111 -19.12163 -14.32077 -14.31851 -10.31530 -10.28689 -10.28633 -10.28375 -10.24948 -10.23207 -10.21785 -10.21732 -10.20670 -10.20609 -10.19688 -10.19528 -10.19455 -10.17966 -10.16975 -7.95724 -5.92126 -5.91703 -5.91126 -1.11715 -1.09614 -1.09124 -1.03860 -0.99748 -0.89839 -0.89274 -0.82863 -0.80541 -0.79036 -0.77322 -0.73979 -0.73550 -0.69832 -0.66814 -0.66088 -0.63522 -0.62510 -0.61923 -0.57154 -0.55995 -0.54455 -0.52897 -0.50719 -0.50111 -0.49492 -0.48996 -0.48674 -0.47746 -0.47382 -0.46342 -0.45560 -0.44759 -0.43599 -0.42959 -0.41843 -0.41291 -0.40970 -0.40383 -0.39329 -0.38778 -0.38117 -0.37070 -0.36936 -0.36293 -0.36102 -0.35767 -0.34607 -0.32084 -0.31347 -0.29881 -0.29101 -0.28513 -0.28065 -0.27517 -0.26531 -0.23531 -0.07042 -0.03959 -0.02972 -0.01890 0.00315 0.01011 0.01486 0.01965 0.02205 0.02692 0.02916 0.03363 0.03954 0.04138 0.04335 0.04428 0.04771 0.05726 0.06111 0.06532 0.06824 0.06963 0.07208 0.07834 0.08134 0.08345 0.08978 0.09326 0.09676 0.10028 0.10406 0.10739 0.11008 0.11130 0.11577 0.12423 0.12554 0.12977 0.13291 0.13755 0.14149 0.14247 0.14541 0.14824 0.14984 0.15590 0.15666 0.15970 0.16430 0.16608 0.16883 0.17193 0.17505 0.17665 0.17911 0.18490 0.18714 0.19003 0.19346 0.19427 0.19791 0.20039 0.20518 0.20955 0.21121 0.21389 0.21685 0.22247 0.22429 0.22545 0.22812 0.23426 0.23777 0.23910 0.24183 0.24689 0.25000 0.25215 0.25455 0.25653 0.25953 0.26297 0.26739 0.26981 0.27037 0.27339 0.27629 0.27948 0.28196 0.28811 0.29149 0.29517 0.29657 0.30220 0.30678 0.30848 0.30961 0.31363 0.31714 0.31858 0.32375 0.33326 0.33529 0.33911 0.34244 0.34406 0.34756 0.35254 0.35801 0.35947 0.36467 0.36595 0.37305 0.38045 0.38701 0.39051 0.39536 0.40143 0.40712 0.41251 0.41888 0.42233 0.42563 0.43545 0.44033 0.44725 0.45326 0.45627 0.46118 0.46989 0.47850 0.48963 0.49542 0.49817 0.50490 0.51017 0.52631 0.53543 0.54602 0.55389 0.55664 0.56580 0.57143 0.57611 0.58156 0.58957 0.59372 0.59759 0.60956 0.61179 0.62131 0.62945 0.63147 0.63362 0.64266 0.64837 0.65429 0.65591 0.66102 0.66557 0.67233 0.68045 0.68588 0.69284 0.69950 0.70559 0.71367 0.72269 0.72609 0.72727 0.72960 0.73276 0.74345 0.74704 0.75349 0.75873 0.76324 0.76711 0.77852 0.77995 0.78661 0.79514 0.80122 0.82549 0.83157 0.83519 0.84920 0.85563 0.86426 0.87310 0.89165 0.89459 0.90859 0.92177 0.92766 0.92959 0.93533 0.94885 0.95274 0.95911 0.96161 0.97190 0.98286 0.98861 0.99658 0.99901 1.00563 1.01376 1.01714 1.02560 1.03581 1.03890 1.04194 1.04961 1.05961 1.06349 1.07959 1.08415 1.08835 1.09866 1.10438 1.11729 1.13505 1.13849 1.15093 1.15319 1.16495 1.16617 1.17565 1.19360 1.20870 1.21613 1.22645 1.23186 1.25618 1.26239 1.27373 1.28844 1.29312 1.30567 1.31841 1.32370 1.33295 1.34623 1.35385 1.37226 1.38458 1.39031 1.39173 1.39997 1.41106 1.43791 1.45176 1.46385 1.47826 1.48344 1.49393 1.50499 1.52207 1.52907 1.53441 1.54117 1.54610 1.55355 1.56337 1.56446 1.57133 1.58627 1.59001 1.59828 1.60862 1.61508 1.63104 1.63555 1.64140 1.65495 1.65853 1.66690 1.67453 1.69094 1.69381 1.70718 1.70875 1.72212 1.72619 1.74250 1.74709 1.74954 1.75249 1.76298 1.77794 1.80038 1.80325 1.81695 1.81968 1.83811 1.85554 1.86442 1.88746 1.88962 1.90094 1.90446 1.92073 1.92319 1.93478 1.94068 1.95180 1.95974 1.96192 1.97648 1.98147 1.99560 2.00244 2.01402 2.02160 2.03342 2.04090 2.04422 2.06634 2.08537 2.10444 2.11261 2.11340 2.12474 2.12904 2.15277 2.16661 2.18144 2.19208 2.20178 2.22780 2.25117 2.27319 2.27569 2.29115 2.30145 2.34593 2.35854 2.36404 2.37351 2.38047 2.41083 2.43828 2.45079 2.46470 2.47280 2.49724 2.50100 2.51845 2.52966 2.53373 2.54279 2.54776 2.55423 2.57930 2.58456 2.60963 2.61546 2.62586 2.63143 2.66644 2.66927 2.68371 2.70192 2.71009 2.71451 2.72955 2.73671 2.74393 2.75098 2.75653 2.76281 2.77218 2.77914 2.78340 2.79607 2.80336 2.81274 2.81835 2.83004 2.84056 2.85262 2.85744 2.86964 2.87756 2.88506 2.90164 2.92931 2.93763 2.95809 2.96906 2.99170 2.99883 3.01745 3.04797 3.04949 3.07442 3.09608 3.09877 3.10360 3.12810 3.14633 3.18146 3.18702 3.19428 3.20200 3.21431 3.22413 3.24061 3.30153 3.33310 3.34071 3.34871 3.37931 3.39172 3.39613 3.41067 3.43605 3.47112 3.53110 3.54918 3.56886 3.61966 3.67246 3.69779 3.77749 3.78285 3.78989 3.79559 3.81034 3.81695 3.83056 3.88554 3.91218 3.93809 3.95929 3.97748 3.99107 4.02205 4.07162 4.07462 4.12632 4.13335 4.18349 4.20826 4.29027 4.31276 4.33769 4.41022 4.59084 4.83374 4.87720 5.00247 5.02618 5.07849 5.10498 5.22206 5.26938 5.36360 5.38450 5.39808 5.66549 5.75612 5.82929 5.91490 8.04296 17.39294 17.56301 17.60223 23.54485 23.71599 23.81544 23.87256 23.89609 23.91937 23.92677 23.93271 23.93716 23.95490 23.97280 24.05686 24.07799 24.10146 24.16781 35.62883 35.69595 49.91863 49.94108 49.97691 50.06144 189.22681 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 -0.048676 -0.076320 -0.341796 -0.214681 -0.216567 0.032625 -0.045374 -0.044696 0.276013 0.778547 0.087136 -0.085940 -0.573052 -0.691053 -0.208500 -0.205336 -0.646775 0.281212 0.182137 -0.294310 -0.204814 -0.263481 0.215114 0.178278 0.182058 0.175241 0.164615 0.183205 0.176650 0.169342 0.180879 0.180499 0.180644 0.179606 0.177528 0.180043 -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 -0.048676 -0.076320 -0.341796 -0.214681 -0.216567 0.032625 -0.045374 0.170418 0.276013 0.778547 0.087136 -0.085940 -0.037477 -0.526438 -0.025295 -0.028686 -0.646775 0.281212 0.182137 -0.124969 0.337208 0.273697 0.00000 2.58969666e+00 -1.89840956e-01 -1.99759113e+00 3.92711215e+02 9.82272856e+00 3.02343027e+02 -4.01133986e+01 1.51818115e+01 2.32363202e+02 -12.9528 -4.6513 -0.0014 -0.0012 0.0003 9.2125 25.5088 39.5556 65.5316 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 25.3615 39.3916 65.5040 77.8822 89.0832 124.7943 135.0094 146.2735 149.5873 155.6982 183.2512 193.9063 198.4561 206.6668 238.5469 245.3732 249.1881 258.5622 292.6392 322.1355 348.0673 381.3283 411.8245 434.8568 450.4107 503.6967 507.5275 539.6565 578.2767 600.3740 623.5494 629.0518 647.7479 673.1005 694.5989 704.9720 711.3777 766.2769 799.0536 800.9466 820.7289 832.7096 859.7401 911.7549 916.8955 935.7006 943.9977 1000.8614 1011.7599 1017.3322 1029.1843 1051.4365 1069.8487 1072.4555 1105.7247 1126.8249 1163.3685 1171.7392 1175.3939 1180.4201 1195.0221 1200.2038 1210.9430 1233.1325 1262.8559 1302.2278 1319.0056 1332.8667 1351.5463 1365.3796 1389.4209 1407.7226 1417.8913 1454.1174 1473.3213 1478.8588 1479.5945 1481.8195 1482.9612 1486.1957 1490.9243 1494.4311 1497.2706 1572.2651 1598.1936 1620.4667 1629.0144 1763.1432 3041.6483 3046.4760 3049.2568 3062.1478 3113.1228 3124.0964 3125.1665 3131.8552 3152.1897 3153.0227 3178.7831 3190.3211 3198.7909 3228.0250 5.9565 6.0069 6.1814 3.0785 5.7804 3.7761 4.7112 4.5102 4.1851 3.7313 3.7097 1.5261 2.2945 3.1813 3.4368 2.4128 1.2947 2.4986 3.3330 5.0879 6.9365 5.1024 5.0821 5.7165 9.9972 4.3849 6.8105 5.2991 6.7137 6.3021 6.0914 5.8429 4.5204 5.5084 4.6149 11.4671 3.6564 2.4832 6.3130 1.7422 3.4056 2.4641 4.0281 7.6373 7.0159 1.3647 3.9420 9.8371 1.3484 8.7144 2.9434 3.3040 2.2405 2.3272 1.9566 2.2085 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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:-.6566,.123,2.1032;-2.2303,-1.1526,-2.1582;-1.1183,-1.998,-.4063;2.5127,.1139,-1.7732;3.8692,-1.7984,2.2778;1.0864,.1307,.0415;1.7557,-.8761,2.0932;-2.9233,.0775,-2.5372;-2.716,.9728,-1.3493;-1.9673,.2963,-.393;-1.6,.9208,.8078;-1.6906,-1.0601,-.9104;-2.3602,.5991,-3.8473;-3.1562,2.2751,-1.1417;-2.0417,2.2265,1.0205;-2.8168,2.8899,.0602;.8987,-.2412,1.2966;2.2694,-.1954,-.4906;2.9411,-1.1658,1.5459;3.2659,-.8474,.2281;1.4175,.6331,-2.5615;3.5436,-2.1613,3.6373;-3.9781,-.1888,-2.6484;-1.3031,.8524,-3.74;-2.4723,-.1531,-4.631;-2.9086,1.4962,-4.1456;-3.7432,2.796,-1.889;-1.7712,2.7409,1.9349;-3.1411,3.9055,.2572;4.2189,-1.1077,-.2091;1.0614,1.5825,-2.1589;.601,-.0897,-2.5936;1.8327,.7768,-3.5576;2.6892,-2.84,3.6615;3.3296,-1.2726,4.2338;4.4339,-2.6622,4.0139; 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 CONF12 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 1978.7400497932 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 -0.0390196113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.718471 0.000000 3.318058 2.240717 0.000000 5.007037 4.924247 4.417332 0.000000 4.919819 7.569656 5.667397 4.680515 0.000000 2.699763 4.181638 3.097193 2.308129 4.057868 0.000000 2.610993 5.834368 3.970650 4.062309 2.313335 2.381464 0.000000 5.164657 1.461762 3.479430 5.489473 8.534663 4.767574 6.651541 0.000000 4.108988 2.325424 3.502583 5.315696 8.012542 4.135457 5.938541 1.501901 0.000000 2.824769 2.298823 2.446451 4.691267 6.751717 3.088879 4.627826 2.357827 1.390238 0.000000 1.790191 3.673336 3.197724 4.922024 6.282282 2.903143 4.017724 3.694742 2.429257 1.402399 0.000000 3.398663 1.362714 1.208856 4.448625 6.451434 3.167930 4.575216 2.336681 2.318850 1.477919 2.623797 0.000000 6.207865 2.436816 4.486416 5.318049 9.059206 5.217336 7.376069 1.518392 2.550724 3.489698 4.727679 3.438999 0.000000 4.627100 3.693220 4.791051 6.099667 8.811558 4.898846 6.672541 2.613704 1.390291 2.426901 2.838445 3.650433 3.280685 0.000000 2.741535 4.643056 4.553585 5.745418 7.260847 3.890521 5.019750 4.248824 2.764462 2.393537 1.394744 3.827990 5.142450 2.433012 0.000000 4.061561 4.648338 5.195601 6.282536 8.461674 4.780006 6.262891 3.829849 2.381615 2.766506 2.432444 4.220547 4.552458 1.392063 1.401003 0.000000 1.789465 4.749482 3.170900 3.486329 3.494435 1.322464 1.331200 5.422859 4.641280 3.370151 2.798744 3.499446 6.147053 5.359158 3.848697 5.013757 0.000000 3.923082 4.893377 3.838430 1.341588 3.576683 1.337526 2.720939 5.588128 5.192016 4.266272 4.231325 4.075041 5.773363 5.997113 5.170584 5.974267 2.252777 0.000000 3.861935 6.361179 4.580672 3.582940 1.340601 2.717349 1.337396 7.253150 6.705154 5.476262 5.051748 5.243787 7.765604 7.499387 6.050809 7.197834 2.255691 2.353739 0.000000 4.454559 5.999654 4.576843 2.344449 2.338722 2.396142 2.400051 6.841598 6.448604 5.392563 5.209525 5.089994 7.095988 7.271173 6.184438 7.141007 2.666923 1.390850 1.394097 0.000000 5.130440 4.081384 4.242418 1.445817 5.944863 2.671608 4.904965 4.376229 4.320970 4.033896 4.532106 3.905556 3.990609 5.062703 5.228336 5.467683 3.989806 2.387641 4.735822 3.659237 0.000000 5.021236 8.242826 6.173378 5.959253 1.444315 4.921488 2.689319 9.217214 8.594905 7.256276 6.630414 7.020762 9.924379 9.349301 7.569490 8.874961 4.020058 4.746347 2.393331 3.664188 7.124187 0.000000 5.805817 2.055180 4.059407 6.556452 9.404131 5.743353 7.472047 1.093541 2.151643 3.060271 4.339507 3.002064 2.162333 3.002702 4.800350 4.261832 6.272874 6.609640 8.149939 7.821916 5.458467 9.998821 0.000000 5.923970 2.716952 4.390123 4.355876 8.366179 4.531014 6.809608 2.161554 2.779627 3.457269 4.557974 3.437270 1.092293 3.494175 5.009551 4.569922 5.604607 4.941604 7.072979 6.285723 2.972952 9.327250 3.071032 0.000000 6.980230 2.678114 4.804788 5.752279 9.521226 5.880252 7.975892 2.154215 3.478040 4.291606 5.612027 3.908594 1.092064 4.305720 6.147132 5.602339 6.819743 6.295188 8.275591 7.551155 4.475672 10.420645 2.489865 1.781049 0.000000 6.782736 3.380214 5.421969 6.076946 9.902170 5.946126 8.142913 2.144783 2.851366 4.050647 5.155541 4.299436 1.092997 3.113080 5.288946 4.431671 6.865305 6.559937 8.584789 7.921220 4.687157 10.750921 2.494912 1.776708 1.773749 0.000000 5.710562 4.237013 5.663144 6.807546 9.819332 5.844295 7.718869 2.912514 2.161073 3.411760 3.922048 4.476653 3.251745 1.083628 3.418249 2.160253 6.396929 6.859717 8.495539 8.178223 5.635869 10.402544 3.088745 3.627344 4.222627 2.734594 0.000000 2.850290 5.667718 5.325813 6.245145 7.248229 4.308591 5.054409 5.331058 3.847643 3.381281 2.147626 4.748621 6.194117 3.405954 1.083438 2.151657 4.053269 5.552579 6.133432 6.415667 5.901494 7.428145 5.870168 5.999100 7.209527 6.309886 4.302773 0.000000 4.887495 5.678715 6.275596 7.103712 9.260674 5.671589 7.086103 4.744476 3.370768 3.850499 3.403860 5.303236 5.328139 2.148332 2.147056 1.084143 5.881782 6.830041 8.023125 7.977399 6.279643 9.639267 5.089794 5.355097 6.388604 5.024295 2.490003 2.459081 0.000000 5.534564 6.737511 5.414577 2.617276 2.604537 3.377724 3.379591 7.604970 7.329553 6.346200 6.245683 5.951186 7.709346 8.167399 7.198917 8.096562 3.747188 2.170731 2.171658 1.080354 4.051210 4.044814 8.601466 6.841206 8.076997 8.548589 9.025321 7.435695 8.917304 0.000000 4.821518 4.279727 4.543452 2.100353 6.244806 2.636267 4.960574 4.276200 3.911041 3.734356 4.040056 4.014440 3.940168 4.393516 4.489147 4.655555 3.910605 2.720889 4.981105 4.057254 1.090969 7.332995 5.364068 2.936622 4.648766 4.440226 4.962849 5.111194 5.375373 4.583512 0.000000 4.866950 3.055414 3.373765 2.090247 6.109944 2.688500 4.890668 3.528663 3.698649 3.404087 4.175541 3.004404 3.288534 4.670905 5.040893 5.253783 3.904575 2.686582 4.875435 3.954460 1.090941 7.195489 4.580445 2.413974 3.687849 4.152236 5.262674 5.843527 6.171863 4.451058 1.788087 0.000000 6.218409 4.710457 5.132129 2.021375 6.695554 3.731989 5.888129 4.914167 5.060200 4.968399 5.555224 4.774450 4.206562 5.742007 6.170193 6.258697 5.046982 3.246914 5.572065 4.361576 1.088695 7.957776 5.960148 3.141948 4.533178 4.831452 6.160491 6.856580 7.005682 4.523072 1.788972 1.788029 0.000000 4.733040 7.805036 5.634963 6.188074 2.095716 4.949583 2.680966 8.856370 8.298350 6.925224 6.378452 6.576691 9.680145 9.132640 7.417998 8.724503 3.943601 4.940635 2.709641 4.011391 7.239131 1.091406 9.554910 9.184471 10.130501 10.539887 10.195523 7.350034 9.543708 4.507976 7.488961 7.145017 8.119719 0.000000 4.730361 8.472595 6.468381 6.218772 2.096059 4.957466 2.686301 9.314880 8.530097 7.205952 6.391359 7.190958 10.058826 9.140505 7.170822 8.516053 3.949645 4.960226 2.717879 4.028687 7.311866 1.091484 10.096568 9.463534 10.653655 10.807200 10.201317 6.885612 9.192105 4.533948 7.359487 7.447011 8.194278 1.787233 0.000000 6.109055 9.207937 7.127827 6.699871 2.019713 5.897972 3.748559 10.224990 9.648784 8.315588 7.715244 8.020269 10.890060 10.419604 8.648362 9.951369 5.073663 5.573197 3.249426 4.357788 7.949433 1.088719 11.012038 10.265892 11.345770 11.738074 11.467406 8.486412 10.706383 4.505120 8.215477 8.060299 8.713245 1.788753 1.788494 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:-.5976,-2.1441,.1947;2.4668,1.0627,1.8041;.4023,.2932,2.212;-1.0803,2.6317,-1.2298;-4.88,.2776,.1586;-.8957,.4197,-.5972;-2.8183,-.7717,.1481;3.6051,.7645,.9369;3.1061,-.3681,.086;1.7986,-.67,.4491;1.0799,-1.6733,-.2168;1.4174,.2286,1.5588;4.011,2.015,.1772;3.7612,-1.0657,-.9225;1.7345,-2.3769,-1.2276;3.0608,-2.0807,-1.5684;-1.5219,-.6459,-.1268;-1.657,1.5018,-.7934;-3.5619,.3157,-.083;-3.0284,1.5114,-.5618;.3632,2.6678,-1.3033;-5.4489,-.9432,.6803;4.4123,.4336,1.5963;3.2,2.3535,-.4715;4.2693,2.8129,.8767;4.8867,1.7962,-.4391;4.782,-.8288,-1.1984;1.2069,-3.1546,-1.7666;3.5382,-2.6458,-2.3609;-3.6365,2.3898,-.7223;.7372,1.9289,-2.0135;.7949,2.4913,-.3172;.6013,3.674,-1.644;-5.0025,-1.196,1.6437;-5.3079,-1.7663,-.0224;-6.5094,-.7284,.8008; 0.4726518 0.1858048 0.1609245 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= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.22D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98440713024 -1388.98440713000 0.000000000244 -1388.98440713 2 1.384453909560e+03 -7.218292336644e+03 2.466148940990e+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. PT1030.300S Sat Sep 7 02:26:16 2024 -88.87099 -19.17558 -19.17143 -19.17111 -19.12163 -14.32077 -14.31851 -10.31530 -10.28689 -10.28633 -10.28375 -10.24948 -10.23207 -10.21785 -10.21732 -10.20670 -10.20609 -10.19688 -10.19528 -10.19455 -10.17966 -10.16975 -7.95724 -5.92126 -5.91703 -5.91126 -1.11715 -1.09614 -1.09124 -1.03860 -0.99748 -0.89839 -0.89274 -0.82863 -0.80541 -0.79036 -0.77322 -0.73979 -0.73550 -0.69832 -0.66814 -0.66088 -0.63522 -0.62510 -0.61923 -0.57154 -0.55995 -0.54455 -0.52897 -0.50719 -0.50111 -0.49492 -0.48996 -0.48674 -0.47746 -0.47382 -0.46342 -0.45560 -0.44759 -0.43599 -0.42959 -0.41843 -0.41291 -0.40970 -0.40383 -0.39329 -0.38778 -0.38117 -0.37070 -0.36936 -0.36293 -0.36102 -0.35767 -0.34607 -0.32084 -0.31347 -0.29881 -0.29101 -0.28513 -0.28065 -0.27517 -0.26531 -0.23531 -0.07042 -0.03959 -0.02972 -0.01890 0.00315 0.01011 0.01486 0.01965 0.02205 0.02692 0.02916 0.03363 0.03954 0.04138 0.04335 0.04428 0.04771 0.05726 0.06111 0.06532 0.06824 0.06963 0.07208 0.07834 0.08134 0.08345 0.08978 0.09326 0.09676 0.10028 0.10406 0.10739 0.11008 0.11130 0.11577 0.12423 0.12554 0.12977 0.13291 0.13755 0.14149 0.14247 0.14541 0.14824 0.14984 0.15590 0.15666 0.15970 0.16430 0.16608 0.16883 0.17193 0.17505 0.17665 0.17911 0.18490 0.18714 0.19003 0.19346 0.19427 0.19791 0.20039 0.20518 0.20955 0.21121 0.21389 0.21685 0.22247 0.22429 0.22545 0.22812 0.23426 0.23777 0.23910 0.24183 0.24689 0.25000 0.25215 0.25455 0.25653 0.25953 0.26297 0.26739 0.26981 0.27037 0.27339 0.27629 0.27948 0.28196 0.28811 0.29149 0.29517 0.29657 0.30220 0.30678 0.30848 0.30961 0.31363 0.31714 0.31858 0.32375 0.33326 0.33529 0.33911 0.34244 0.34406 0.34756 0.35254 0.35801 0.35947 0.36467 0.36595 0.37305 0.38045 0.38701 0.39051 0.39536 0.40143 0.40712 0.41251 0.41888 0.42233 0.42563 0.43545 0.44033 0.44725 0.45326 0.45627 0.46118 0.46989 0.47850 0.48963 0.49542 0.49817 0.50490 0.51017 0.52631 0.53543 0.54602 0.55389 0.55664 0.56580 0.57143 0.57611 0.58156 0.58957 0.59372 0.59759 0.60956 0.61179 0.62131 0.62945 0.63147 0.63362 0.64266 0.64837 0.65429 0.65591 0.66102 0.66557 0.67233 0.68045 0.68588 0.69284 0.69950 0.70559 0.71367 0.72269 0.72609 0.72727 0.72960 0.73276 0.74345 0.74704 0.75349 0.75873 0.76324 0.76711 0.77852 0.77995 0.78661 0.79514 0.80122 0.82549 0.83157 0.83519 0.84920 0.85563 0.86426 0.87310 0.89165 0.89459 0.90859 0.92177 0.92766 0.92959 0.93533 0.94885 0.95274 0.95911 0.96161 0.97190 0.98286 0.98861 0.99658 0.99901 1.00563 1.01376 1.01714 1.02560 1.03581 1.03890 1.04194 1.04961 1.05961 1.06349 1.07959 1.08415 1.08835 1.09866 1.10438 1.11729 1.13505 1.13849 1.15093 1.15319 1.16495 1.16617 1.17565 1.19360 1.20870 1.21613 1.22645 1.23186 1.25618 1.26239 1.27373 1.28844 1.29312 1.30567 1.31841 1.32370 1.33295 1.34623 1.35385 1.37226 1.38458 1.39031 1.39173 1.39997 1.41106 1.43791 1.45176 1.46385 1.47826 1.48344 1.49393 1.50499 1.52207 1.52907 1.53441 1.54117 1.54610 1.55355 1.56337 1.56446 1.57133 1.58627 1.59001 1.59828 1.60862 1.61508 1.63104 1.63555 1.64140 1.65495 1.65853 1.66690 1.67453 1.69094 1.69381 1.70718 1.70875 1.72212 1.72619 1.74250 1.74709 1.74954 1.75249 1.76298 1.77794 1.80038 1.80325 1.81695 1.81968 1.83811 1.85554 1.86442 1.88746 1.88962 1.90094 1.90446 1.92073 1.92319 1.93478 1.94068 1.95180 1.95974 1.96192 1.97648 1.98147 1.99560 2.00244 2.01402 2.02160 2.03342 2.04090 2.04422 2.06634 2.08537 2.10444 2.11261 2.11340 2.12474 2.12904 2.15277 2.16661 2.18144 2.19208 2.20178 2.22780 2.25117 2.27319 2.27569 2.29115 2.30145 2.34593 2.35854 2.36404 2.37351 2.38047 2.41083 2.43828 2.45079 2.46470 2.47280 2.49724 2.50100 2.51845 2.52966 2.53373 2.54279 2.54776 2.55423 2.57930 2.58456 2.60963 2.61546 2.62586 2.63143 2.66644 2.66927 2.68371 2.70192 2.71009 2.71451 2.72955 2.73671 2.74393 2.75098 2.75653 2.76281 2.77218 2.77914 2.78340 2.79607 2.80336 2.81274 2.81835 2.83004 2.84056 2.85262 2.85744 2.86964 2.87756 2.88506 2.90164 2.92931 2.93763 2.95809 2.96906 2.99170 2.99883 3.01745 3.04797 3.04949 3.07442 3.09608 3.09877 3.10360 3.12810 3.14633 3.18146 3.18702 3.19428 3.20200 3.21431 3.22413 3.24061 3.30153 3.33310 3.34071 3.34871 3.37931 3.39172 3.39613 3.41067 3.43605 3.47112 3.53110 3.54918 3.56886 3.61966 3.67246 3.69779 3.77749 3.78285 3.78989 3.79559 3.81034 3.81695 3.83056 3.88554 3.91218 3.93809 3.95929 3.97748 3.99107 4.02205 4.07162 4.07462 4.12632 4.13335 4.18349 4.20826 4.29027 4.31276 4.33769 4.41022 4.59084 4.83374 4.87720 5.00247 5.02618 5.07849 5.10498 5.22206 5.26938 5.36360 5.38450 5.39808 5.66549 5.75612 5.82929 5.91490 8.04296 17.39294 17.56301 17.60223 23.54485 23.71599 23.81544 23.87256 23.89609 23.91937 23.92677 23.93271 23.93716 23.95490 23.97280 24.05686 24.07799 24.10146 24.16781 35.62883 35.69595 49.91863 49.94108 49.97691 50.06144 189.22681 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 -0.048676 -0.076320 -0.341796 -0.214681 -0.216567 0.032625 -0.045374 -0.044696 0.276013 0.778547 0.087136 -0.085940 -0.573052 -0.691053 -0.208500 -0.205336 -0.646775 0.281212 0.182137 -0.294310 -0.204814 -0.263481 0.215114 0.178278 0.182058 0.175241 0.164615 0.183205 0.176650 0.169342 0.180879 0.180499 0.180644 0.179606 0.177528 0.180043 -0.00000 6.5824 -0.4825 -5.0774 8.3271 -93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899 28.2843 -7.7809 -20.5034 4.9861 -8.9998 0.4899 37.4746 21.9926 -24.8940 18.5918 -21.1277 11.1811 2.9358 -13.0376 -19.7282 9.2041 -5215.6412 -2051.1114 -1015.8240 255.8974 -154.3519 27.2788 26.7229 -32.5250 -5.6995 -1337.3031 -1155.3013 -483.9588 18.0411 -49.3614 -23.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 pyriftalidCONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9844071 RMSD=3.297e-09 Dipole=-1.33954,2.7022858,-1.2791493 Quadrupole=2.3968995,-7.4951627,5.0982631,-13.070846,11.8077901,-7.6445363 PG=C01 [X(C15H14N2O4S1)] 0 -0.6565510383 0.1229831362 2.1032330062 0 -2.2303253705 -1.1525770499 -2.1582391581 0 -1.1183145013 -1.9980402561 -0.4062580134 0 2.5126560909 0.1139347183 -1.7731647841 0 3.8692199928 -1.7983582384 2.2777724914 0 1.0863899355 0.1306706872 0.0414818267 0 1.7556934916 -0.8761474701 2.0932417236 0 -2.9232641046 0.0774527071 -2.5372004572 0 -2.7160419698 0.9728197599 -1.3493106654 0 -1.9672870048 0.2963430993 -0.3930120462 0 -1.6000109801 0.9207800126 0.8077837201 0 -1.6906092434 -1.0601318832 -0.9103810926 0 -2.3601564695 0.5990930369 -3.8472827674 0 -3.1562425537 2.2751427577 -1.1417329579 0 -2.0417360718 2.2265210704 1.0204557239 0 -2.8167925849 2.8898869625 0.0602251959 0 0.8987306087 -0.2412424528 1.2966213669 0 2.2694307022 -0.195370795 -0.4905779843 0 2.9411019753 -1.1657498432 1.5459162299 0 3.2658667445 -0.8473652864 0.2280896484 0 1.4174793426 0.6330914145 -2.5614857034 0 3.543621006 -2.1613180551 3.6372908928 0 -3.9780617827 -0.1887625975 -2.6483867502 0 -1.3030804331 0.8524397322 -3.7399951634 0 -2.4723207883 -0.1530732081 -4.6310365123 0 -2.9086057245 1.4962278969 -4.1456028732 0 -3.7432201975 2.7959612514 -1.8890315343 0 -1.7712331298 2.7408612768 1.9348522185 0 -3.1410537724 3.9054670446 0.2572459913 0 4.2189158458 -1.1076888303 -0.2090531618 0 1.0614140213 1.5824757024 -2.1588691461 0 0.6009849086 -0.0897201523 -2.5936347896 0 1.8326560088 0.7767700303 -3.5575991993 0 2.6892341733 -2.8399975427 3.6614801642 0 3.329601731 -1.272634894 4.2337608265 0 4.4338905975 -2.6622101868 4.0139024639 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:-.6566,.123,2.1032;-2.2303,-1.1526,-2.1582;-1.1183,-1.998,-.4063;2.5127,.1139,-1.7732;3.8692,-1.7984,2.2778;1.0864,.1307,.0415;1.7557,-.8761,2.0932;-2.9233,.0775,-2.5372;-2.716,.9728,-1.3493;-1.9673,.2963,-.393;-1.6,.9208,.8078;-1.6906,-1.0601,-.9104;-2.3602,.5991,-3.8473;-3.1562,2.2751,-1.1417;-2.0417,2.2265,1.0205;-2.8168,2.8899,.0602;.8987,-.2412,1.2966;2.2694,-.1954,-.4906;2.9411,-1.1658,1.5459;3.2659,-.8474,.2281;1.4175,.6331,-2.5615;3.5436,-2.1613,3.6373;-3.9781,-.1888,-2.6484;-1.3031,.8524,-3.74;-2.4723,-.1531,-4.631;-2.9086,1.4962,-4.1456;-3.7432,2.796,-1.889;-1.7712,2.7409,1.9349;-3.1411,3.9055,.2572;4.2189,-1.1077,-.2091;1.0614,1.5825,-2.1589;.601,-.0897,-2.5936;1.8327,.7768,-3.5576;2.6892,-2.84,3.6615;3.3296,-1.2726,4.2338;4.4339,-2.6622,4.0139; 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 CONF12 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 1978.7400497932 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 -0.0390196113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.718471 0.000000 3.318058 2.240717 0.000000 5.007037 4.924247 4.417332 0.000000 4.919819 7.569656 5.667397 4.680515 0.000000 2.699763 4.181638 3.097193 2.308129 4.057868 0.000000 2.610993 5.834368 3.970650 4.062309 2.313335 2.381464 0.000000 5.164657 1.461762 3.479430 5.489473 8.534663 4.767574 6.651541 0.000000 4.108988 2.325424 3.502583 5.315696 8.012542 4.135457 5.938541 1.501901 0.000000 2.824769 2.298823 2.446451 4.691267 6.751717 3.088879 4.627826 2.357827 1.390238 0.000000 1.790191 3.673336 3.197724 4.922024 6.282282 2.903143 4.017724 3.694742 2.429257 1.402399 0.000000 3.398663 1.362714 1.208856 4.448625 6.451434 3.167930 4.575216 2.336681 2.318850 1.477919 2.623797 0.000000 6.207865 2.436816 4.486416 5.318049 9.059206 5.217336 7.376069 1.518392 2.550724 3.489698 4.727679 3.438999 0.000000 4.627100 3.693220 4.791051 6.099667 8.811558 4.898846 6.672541 2.613704 1.390291 2.426901 2.838445 3.650433 3.280685 0.000000 2.741535 4.643056 4.553585 5.745418 7.260847 3.890521 5.019750 4.248824 2.764462 2.393537 1.394744 3.827990 5.142450 2.433012 0.000000 4.061561 4.648338 5.195601 6.282536 8.461674 4.780006 6.262891 3.829849 2.381615 2.766506 2.432444 4.220547 4.552458 1.392063 1.401003 0.000000 1.789465 4.749482 3.170900 3.486329 3.494435 1.322464 1.331200 5.422859 4.641280 3.370151 2.798744 3.499446 6.147053 5.359158 3.848697 5.013757 0.000000 3.923082 4.893377 3.838430 1.341588 3.576683 1.337526 2.720939 5.588128 5.192016 4.266272 4.231325 4.075041 5.773363 5.997113 5.170584 5.974267 2.252777 0.000000 3.861935 6.361179 4.580672 3.582940 1.340601 2.717349 1.337396 7.253150 6.705154 5.476262 5.051748 5.243787 7.765604 7.499387 6.050809 7.197834 2.255691 2.353739 0.000000 4.454559 5.999654 4.576843 2.344449 2.338722 2.396142 2.400051 6.841598 6.448604 5.392563 5.209525 5.089994 7.095988 7.271173 6.184438 7.141007 2.666923 1.390850 1.394097 0.000000 5.130440 4.081384 4.242418 1.445817 5.944863 2.671608 4.904965 4.376229 4.320970 4.033896 4.532106 3.905556 3.990609 5.062703 5.228336 5.467683 3.989806 2.387641 4.735822 3.659237 0.000000 5.021236 8.242826 6.173378 5.959253 1.444315 4.921488 2.689319 9.217214 8.594905 7.256276 6.630414 7.020762 9.924379 9.349301 7.569490 8.874961 4.020058 4.746347 2.393331 3.664188 7.124187 0.000000 5.805817 2.055180 4.059407 6.556452 9.404131 5.743353 7.472047 1.093541 2.151643 3.060271 4.339507 3.002064 2.162333 3.002702 4.800350 4.261832 6.272874 6.609640 8.149939 7.821916 5.458467 9.998821 0.000000 5.923970 2.716952 4.390123 4.355876 8.366179 4.531014 6.809608 2.161554 2.779627 3.457269 4.557974 3.437270 1.092293 3.494175 5.009551 4.569922 5.604607 4.941604 7.072979 6.285723 2.972952 9.327250 3.071032 0.000000 6.980230 2.678114 4.804788 5.752279 9.521226 5.880252 7.975892 2.154215 3.478040 4.291606 5.612027 3.908594 1.092064 4.305720 6.147132 5.602339 6.819743 6.295188 8.275591 7.551155 4.475672 10.420645 2.489865 1.781049 0.000000 6.782736 3.380214 5.421969 6.076946 9.902170 5.946126 8.142913 2.144783 2.851366 4.050647 5.155541 4.299436 1.092997 3.113080 5.288946 4.431671 6.865305 6.559937 8.584789 7.921220 4.687157 10.750921 2.494912 1.776708 1.773749 0.000000 5.710562 4.237013 5.663144 6.807546 9.819332 5.844295 7.718869 2.912514 2.161073 3.411760 3.922048 4.476653 3.251745 1.083628 3.418249 2.160253 6.396929 6.859717 8.495539 8.178223 5.635869 10.402544 3.088745 3.627344 4.222627 2.734594 0.000000 2.850290 5.667718 5.325813 6.245145 7.248229 4.308591 5.054409 5.331058 3.847643 3.381281 2.147626 4.748621 6.194117 3.405954 1.083438 2.151657 4.053269 5.552579 6.133432 6.415667 5.901494 7.428145 5.870168 5.999100 7.209527 6.309886 4.302773 0.000000 4.887495 5.678715 6.275596 7.103712 9.260674 5.671589 7.086103 4.744476 3.370768 3.850499 3.403860 5.303236 5.328139 2.148332 2.147056 1.084143 5.881782 6.830041 8.023125 7.977399 6.279643 9.639267 5.089794 5.355097 6.388604 5.024295 2.490003 2.459081 0.000000 5.534564 6.737511 5.414577 2.617276 2.604537 3.377724 3.379591 7.604970 7.329553 6.346200 6.245683 5.951186 7.709346 8.167399 7.198917 8.096562 3.747188 2.170731 2.171658 1.080354 4.051210 4.044814 8.601466 6.841206 8.076997 8.548589 9.025321 7.435695 8.917304 0.000000 4.821518 4.279727 4.543452 2.100353 6.244806 2.636267 4.960574 4.276200 3.911041 3.734356 4.040056 4.014440 3.940168 4.393516 4.489147 4.655555 3.910605 2.720889 4.981105 4.057254 1.090969 7.332995 5.364068 2.936622 4.648766 4.440226 4.962849 5.111194 5.375373 4.583512 0.000000 4.866950 3.055414 3.373765 2.090247 6.109944 2.688500 4.890668 3.528663 3.698649 3.404087 4.175541 3.004404 3.288534 4.670905 5.040893 5.253783 3.904575 2.686582 4.875435 3.954460 1.090941 7.195489 4.580445 2.413974 3.687849 4.152236 5.262674 5.843527 6.171863 4.451058 1.788087 0.000000 6.218409 4.710457 5.132129 2.021375 6.695554 3.731989 5.888129 4.914167 5.060200 4.968399 5.555224 4.774450 4.206562 5.742007 6.170193 6.258697 5.046982 3.246914 5.572065 4.361576 1.088695 7.957776 5.960148 3.141948 4.533178 4.831452 6.160491 6.856580 7.005682 4.523072 1.788972 1.788029 0.000000 4.733040 7.805036 5.634963 6.188074 2.095716 4.949583 2.680966 8.856370 8.298350 6.925224 6.378452 6.576691 9.680145 9.132640 7.417998 8.724503 3.943601 4.940635 2.709641 4.011391 7.239131 1.091406 9.554910 9.184471 10.130501 10.539887 10.195523 7.350034 9.543708 4.507976 7.488961 7.145017 8.119719 0.000000 4.730361 8.472595 6.468381 6.218772 2.096059 4.957466 2.686301 9.314880 8.530097 7.205952 6.391359 7.190958 10.058826 9.140505 7.170822 8.516053 3.949645 4.960226 2.717879 4.028687 7.311866 1.091484 10.096568 9.463534 10.653655 10.807200 10.201317 6.885612 9.192105 4.533948 7.359487 7.447011 8.194278 1.787233 0.000000 6.109055 9.207937 7.127827 6.699871 2.019713 5.897972 3.748559 10.224990 9.648784 8.315588 7.715244 8.020269 10.890060 10.419604 8.648362 9.951369 5.073663 5.573197 3.249426 4.357788 7.949433 1.088719 11.012038 10.265892 11.345770 11.738074 11.467406 8.486412 10.706383 4.505120 8.215477 8.060299 8.713245 1.788753 1.788494 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:-.5976,-2.1441,.1947;2.4668,1.0627,1.8041;.4023,.2932,2.212;-1.0803,2.6317,-1.2298;-4.88,.2776,.1586;-.8957,.4197,-.5972;-2.8183,-.7717,.1481;3.6051,.7645,.9369;3.1061,-.3681,.086;1.7986,-.67,.4491;1.0799,-1.6733,-.2168;1.4174,.2286,1.5588;4.011,2.015,.1772;3.7612,-1.0657,-.9225;1.7345,-2.3769,-1.2276;3.0608,-2.0807,-1.5684;-1.5219,-.6459,-.1268;-1.657,1.5018,-.7934;-3.5619,.3157,-.083;-3.0284,1.5114,-.5618;.3632,2.6678,-1.3033;-5.4489,-.9432,.6803;4.4123,.4336,1.5963;3.2,2.3535,-.4715;4.2693,2.8129,.8767;4.8867,1.7962,-.4391;4.782,-.8288,-1.1984;1.2069,-3.1546,-1.7666;3.5382,-2.6458,-2.3609;-3.6365,2.3898,-.7223;.7372,1.9289,-2.0135;.7949,2.4913,-.3172;.6013,3.674,-1.644;-5.0025,-1.196,1.6437;-5.3079,-1.7663,-.0224;-6.5094,-.7284,.8008; 0.4726518 0.1858048 0.1609245 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= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.22D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98440713024 -1388.98440713026 -0.000000000017 -1388.98440713 2 1.384453909560e+03 -7.218292336644e+03 2.466148940990e+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 3.7441 331.14 0.0570 0.000 83 84 0.69599 -1388.84681238 2 Singlet-A 4.5836 270.50 0.0174 0.000 81 84 0.21452 81 85 0.10119 82 84 -0.34313 83 85 0.52629 83 86 -0.13216 3 Singlet-A 4.6516 266.54 0.0884 0.000 77 84 -0.15977 78 84 -0.10656 80 84 -0.12591 82 84 0.53996 83 85 0.35445 4 Singlet-A 4.8351 256.43 0.0907 0.000 77 84 0.33551 78 84 0.16850 79 84 -0.10898 80 84 0.49542 82 84 0.15221 83 85 0.15879 83 86 0.14019 5 Singlet-A 4.9198 252.01 0.1062 0.000 78 84 -0.23010 80 84 0.16746 81 84 0.57719 82 85 0.10273 83 85 -0.19876 6 Singlet-A 5.0072 247.61 0.1447 0.000 77 84 -0.15509 82 84 -0.13094 83 86 0.61673 83 87 -0.19837 7 Singlet-A 5.0593 245.06 0.0595 0.000 79 84 -0.27310 79 85 -0.10616 79 86 -0.13002 83 86 0.19784 83 87 0.57038 8 Singlet-A 5.1328 241.55 0.0121 0.000 77 84 0.44517 78 84 0.20649 79 84 0.26889 80 84 -0.32321 82 84 0.11371 82 85 0.10684 83 86 0.11298 9 Singlet-A 5.2171 237.65 0.0348 0.000 77 84 -0.12538 79 84 0.56595 80 84 0.24171 83 87 0.26551 10 Singlet-A 5.3859 230.20 0.0754 0.000 77 84 -0.23791 78 84 0.40175 78 85 0.13184 78 86 0.12773 79 86 0.10230 80 86 -0.20270 81 84 0.22594 81 85 -0.27809 81 86 -0.12792 82 86 -0.15900 PT28511.300S Sat Sep 7 03:26:02 2024 -88.87099 -19.17558 -19.17143 -19.17111 -19.12163 -14.32077 -14.31851 -10.31530 -10.28689 -10.28633 -10.28375 -10.24948 -10.23207 -10.21785 -10.21732 -10.20670 -10.20609 -10.19688 -10.19528 -10.19455 -10.17966 -10.16975 -7.95724 -5.92126 -5.91703 -5.91126 -1.11715 -1.09614 -1.09124 -1.03860 -0.99748 -0.89839 -0.89274 -0.82863 -0.80541 -0.79036 -0.77322 -0.73979 -0.73550 -0.69832 -0.66814 -0.66088 -0.63522 -0.62510 -0.61923 -0.57154 -0.55995 -0.54455 -0.52897 -0.50719 -0.50111 -0.49492 -0.48996 -0.48674 -0.47746 -0.47382 -0.46342 -0.45560 -0.44759 -0.43599 -0.42959 -0.41843 -0.41291 -0.40970 -0.40383 -0.39329 -0.38778 -0.38117 -0.37070 -0.36936 -0.36293 -0.36102 -0.35767 -0.34607 -0.32084 -0.31347 -0.29881 -0.29101 -0.28513 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1.37226 1.38458 1.39031 1.39173 1.39997 1.41106 1.43791 1.45176 1.46385 1.47826 1.48344 1.49393 1.50499 1.52207 1.52907 1.53441 1.54117 1.54610 1.55355 1.56337 1.56446 1.57133 1.58627 1.59001 1.59828 1.60862 1.61508 1.63104 1.63555 1.64140 1.65495 1.65853 1.66690 1.67453 1.69094 1.69381 1.70718 1.70875 1.72212 1.72619 1.74250 1.74709 1.74954 1.75249 1.76298 1.77794 1.80038 1.80325 1.81695 1.81968 1.83811 1.85554 1.86442 1.88746 1.88962 1.90094 1.90446 1.92073 1.92319 1.93478 1.94068 1.95180 1.95974 1.96192 1.97648 1.98147 1.99560 2.00244 2.01402 2.02160 2.03342 2.04090 2.04422 2.06634 2.08537 2.10444 2.11261 2.11340 2.12474 2.12904 2.15277 2.16661 2.18144 2.19208 2.20178 2.22780 2.25117 2.27319 2.27569 2.29115 2.30145 2.34593 2.35854 2.36404 2.37351 2.38047 2.41083 2.43828 2.45079 2.46470 2.47280 2.49724 2.50100 2.51845 2.52966 2.53373 2.54279 2.54776 2.55423 2.57930 2.58456 2.60963 2.61546 2.62586 2.63143 2.66644 2.66927 2.68371 2.70192 2.71009 2.71451 2.72955 2.73671 2.74393 2.75098 2.75653 2.76281 2.77218 2.77914 2.78340 2.79607 2.80336 2.81274 2.81835 2.83004 2.84056 2.85262 2.85744 2.86964 2.87756 2.88506 2.90164 2.92931 2.93763 2.95809 2.96906 2.99170 2.99883 3.01745 3.04797 3.04949 3.07442 3.09608 3.09877 3.10360 3.12810 3.14633 3.18146 3.18702 3.19428 3.20200 3.21431 3.22413 3.24061 3.30153 3.33310 3.34071 3.34871 3.37931 3.39172 3.39613 3.41067 3.43605 3.47112 3.53110 3.54918 3.56886 3.61966 3.67246 3.69779 3.77749 3.78285 3.78989 3.79559 3.81034 3.81695 3.83056 3.88554 3.91218 3.93809 3.95929 3.97748 3.99107 4.02205 4.07162 4.07462 4.12632 4.13335 4.18349 4.20826 4.29027 4.31276 4.33769 4.41022 4.59084 4.83374 4.87720 5.00247 5.02618 5.07849 5.10498 5.22206 5.26938 5.36360 5.38450 5.39808 5.66549 5.75612 5.82929 5.91490 8.04296 17.39294 17.56301 17.60223 23.54485 23.71599 23.81544 23.87256 23.89609 23.91937 23.92677 23.93271 23.93716 23.95490 23.97280 24.05686 24.07799 24.10146 24.16781 35.62883 35.69595 49.91863 49.94108 49.97691 50.06144 189.22681 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 -0.048676 -0.076320 -0.341796 -0.214681 -0.216567 0.032625 -0.045374 -0.044696 0.276013 0.778547 0.087136 -0.085940 -0.573052 -0.691053 -0.208500 -0.205336 -0.646775 0.281212 0.182137 -0.294310 -0.204814 -0.263481 0.215114 0.178278 0.182058 0.175241 0.164615 0.183205 0.176650 0.169342 0.180879 0.180499 0.180644 0.179606 0.177528 0.180043 -0.00000 6.5824 -0.4825 -5.0774 8.3271 -93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899 28.2843 -7.7809 -20.5034 4.9861 -8.9998 0.4899 37.4746 21.9926 -24.8940 18.5918 -21.1277 11.1811 2.9358 -13.0376 -19.7282 9.2041 -5215.6412 -2051.1114 -1015.8240 255.8974 -154.3519 27.2788 26.7229 -32.5250 -5.6995 -1337.3031 -1155.3013 -483.9588 18.0411 -49.3614 -23.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9844071 RMSD=3.320e-09 PG=C01 [X(C15H14N2O4S1)] 0 -0.6565510383 0.1229831362 2.1032330062 0 -2.2303253705 -1.1525770499 -2.1582391581 0 -1.1183145013 -1.9980402561 -0.4062580134 0 2.5126560909 0.1139347183 -1.7731647841 0 3.8692199928 -1.7983582384 2.2777724914 0 1.0863899355 0.1306706872 0.0414818267 0 1.7556934916 -0.8761474701 2.0932417236 0 -2.9232641046 0.0774527071 -2.5372004572 0 -2.7160419698 0.9728197599 -1.3493106654 0 -1.9672870048 0.2963430993 -0.3930120462 0 -1.6000109801 0.9207800126 0.8077837201 0 -1.6906092434 -1.0601318832 -0.9103810926 0 -2.3601564695 0.5990930369 -3.8472827674 0 -3.1562425537 2.2751427577 -1.1417329579 0 -2.0417360718 2.2265210704 1.0204557239 0 -2.8167925849 2.8898869625 0.0602251959 0 0.8987306087 -0.2412424528 1.2966213669 0 2.2694307022 -0.195370795 -0.4905779843 0 2.9411019753 -1.1657498432 1.5459162299 0 3.2658667445 -0.8473652864 0.2280896484 0 1.4174793426 0.6330914145 -2.5614857034 0 3.543621006 -2.1613180551 3.6372908928 0 -3.9780617827 -0.1887625975 -2.6483867502 0 -1.3030804331 0.8524397322 -3.7399951634 0 -2.4723207883 -0.1530732081 -4.6310365123 0 -2.9086057245 1.4962278969 -4.1456028732 0 -3.7432201975 2.7959612514 -1.8890315343 0 -1.7712331298 2.7408612768 1.9348522185 0 -3.1410537724 3.9054670446 0.2572459913 0 4.2189158458 -1.1076888303 -0.2090531618 0 1.0614140213 1.5824757024 -2.1588691461 0 0.6009849086 -0.0897201523 -2.5936347896 0 1.8326560088 0.7767700303 -3.5575991993 0 2.6892341733 -2.8399975427 3.6614801642 0 3.329601731 -1.272634894 4.2337608265 0 4.4338905975 -2.6622101868 4.0139024639 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:-.6566,.123,2.1032;-2.2303,-1.1526,-2.1582;-1.1183,-1.998,-.4063;2.5127,.1139,-1.7732;3.8692,-1.7984,2.2778;1.0864,.1307,.0415;1.7557,-.8761,2.0932;-2.9233,.0775,-2.5372;-2.716,.9728,-1.3493;-1.9673,.2963,-.393;-1.6,.9208,.8078;-1.6906,-1.0601,-.9104;-2.3602,.5991,-3.8473;-3.1562,2.2751,-1.1417;-2.0417,2.2265,1.0205;-2.8168,2.8899,.0602;.8987,-.2412,1.2966;2.2694,-.1954,-.4906;2.9411,-1.1658,1.5459;3.2659,-.8474,.2281;1.4175,.6331,-2.5615;3.5436,-2.1613,3.6373;-3.9781,-.1888,-2.6484;-1.3031,.8524,-3.74;-2.4723,-.1531,-4.631;-2.9086,1.4962,-4.1456;-3.7432,2.796,-1.889;-1.7712,2.7409,1.9349;-3.1411,3.9055,.2572;4.2189,-1.1077,-.2091;1.0614,1.5825,-2.1589;.601,-.0897,-2.5936;1.8327,.7768,-3.5576;2.6892,-2.84,3.6615;3.3296,-1.2726,4.2338;4.4339,-2.6622,4.0139; 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 CONF12 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 1978.7400497932 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 -0.0390196113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.718471 0.000000 3.318058 2.240717 0.000000 5.007037 4.924247 4.417332 0.000000 4.919819 7.569656 5.667397 4.680515 0.000000 2.699763 4.181638 3.097193 2.308129 4.057868 0.000000 2.610993 5.834368 3.970650 4.062309 2.313335 2.381464 0.000000 5.164657 1.461762 3.479430 5.489473 8.534663 4.767574 6.651541 0.000000 4.108988 2.325424 3.502583 5.315696 8.012542 4.135457 5.938541 1.501901 0.000000 2.824769 2.298823 2.446451 4.691267 6.751717 3.088879 4.627826 2.357827 1.390238 0.000000 1.790191 3.673336 3.197724 4.922024 6.282282 2.903143 4.017724 3.694742 2.429257 1.402399 0.000000 3.398663 1.362714 1.208856 4.448625 6.451434 3.167930 4.575216 2.336681 2.318850 1.477919 2.623797 0.000000 6.207865 2.436816 4.486416 5.318049 9.059206 5.217336 7.376069 1.518392 2.550724 3.489698 4.727679 3.438999 0.000000 4.627100 3.693220 4.791051 6.099667 8.811558 4.898846 6.672541 2.613704 1.390291 2.426901 2.838445 3.650433 3.280685 0.000000 2.741535 4.643056 4.553585 5.745418 7.260847 3.890521 5.019750 4.248824 2.764462 2.393537 1.394744 3.827990 5.142450 2.433012 0.000000 4.061561 4.648338 5.195601 6.282536 8.461674 4.780006 6.262891 3.829849 2.381615 2.766506 2.432444 4.220547 4.552458 1.392063 1.401003 0.000000 1.789465 4.749482 3.170900 3.486329 3.494435 1.322464 1.331200 5.422859 4.641280 3.370151 2.798744 3.499446 6.147053 5.359158 3.848697 5.013757 0.000000 3.923082 4.893377 3.838430 1.341588 3.576683 1.337526 2.720939 5.588128 5.192016 4.266272 4.231325 4.075041 5.773363 5.997113 5.170584 5.974267 2.252777 0.000000 3.861935 6.361179 4.580672 3.582940 1.340601 2.717349 1.337396 7.253150 6.705154 5.476262 5.051748 5.243787 7.765604 7.499387 6.050809 7.197834 2.255691 2.353739 0.000000 4.454559 5.999654 4.576843 2.344449 2.338722 2.396142 2.400051 6.841598 6.448604 5.392563 5.209525 5.089994 7.095988 7.271173 6.184438 7.141007 2.666923 1.390850 1.394097 0.000000 5.130440 4.081384 4.242418 1.445817 5.944863 2.671608 4.904965 4.376229 4.320970 4.033896 4.532106 3.905556 3.990609 5.062703 5.228336 5.467683 3.989806 2.387641 4.735822 3.659237 0.000000 5.021236 8.242826 6.173378 5.959253 1.444315 4.921488 2.689319 9.217214 8.594905 7.256276 6.630414 7.020762 9.924379 9.349301 7.569490 8.874961 4.020058 4.746347 2.393331 3.664188 7.124187 0.000000 5.805817 2.055180 4.059407 6.556452 9.404131 5.743353 7.472047 1.093541 2.151643 3.060271 4.339507 3.002064 2.162333 3.002702 4.800350 4.261832 6.272874 6.609640 8.149939 7.821916 5.458467 9.998821 0.000000 5.923970 2.716952 4.390123 4.355876 8.366179 4.531014 6.809608 2.161554 2.779627 3.457269 4.557974 3.437270 1.092293 3.494175 5.009551 4.569922 5.604607 4.941604 7.072979 6.285723 2.972952 9.327250 3.071032 0.000000 6.980230 2.678114 4.804788 5.752279 9.521226 5.880252 7.975892 2.154215 3.478040 4.291606 5.612027 3.908594 1.092064 4.305720 6.147132 5.602339 6.819743 6.295188 8.275591 7.551155 4.475672 10.420645 2.489865 1.781049 0.000000 6.782736 3.380214 5.421969 6.076946 9.902170 5.946126 8.142913 2.144783 2.851366 4.050647 5.155541 4.299436 1.092997 3.113080 5.288946 4.431671 6.865305 6.559937 8.584789 7.921220 4.687157 10.750921 2.494912 1.776708 1.773749 0.000000 5.710562 4.237013 5.663144 6.807546 9.819332 5.844295 7.718869 2.912514 2.161073 3.411760 3.922048 4.476653 3.251745 1.083628 3.418249 2.160253 6.396929 6.859717 8.495539 8.178223 5.635869 10.402544 3.088745 3.627344 4.222627 2.734594 0.000000 2.850290 5.667718 5.325813 6.245145 7.248229 4.308591 5.054409 5.331058 3.847643 3.381281 2.147626 4.748621 6.194117 3.405954 1.083438 2.151657 4.053269 5.552579 6.133432 6.415667 5.901494 7.428145 5.870168 5.999100 7.209527 6.309886 4.302773 0.000000 4.887495 5.678715 6.275596 7.103712 9.260674 5.671589 7.086103 4.744476 3.370768 3.850499 3.403860 5.303236 5.328139 2.148332 2.147056 1.084143 5.881782 6.830041 8.023125 7.977399 6.279643 9.639267 5.089794 5.355097 6.388604 5.024295 2.490003 2.459081 0.000000 5.534564 6.737511 5.414577 2.617276 2.604537 3.377724 3.379591 7.604970 7.329553 6.346200 6.245683 5.951186 7.709346 8.167399 7.198917 8.096562 3.747188 2.170731 2.171658 1.080354 4.051210 4.044814 8.601466 6.841206 8.076997 8.548589 9.025321 7.435695 8.917304 0.000000 4.821518 4.279727 4.543452 2.100353 6.244806 2.636267 4.960574 4.276200 3.911041 3.734356 4.040056 4.014440 3.940168 4.393516 4.489147 4.655555 3.910605 2.720889 4.981105 4.057254 1.090969 7.332995 5.364068 2.936622 4.648766 4.440226 4.962849 5.111194 5.375373 4.583512 0.000000 4.866950 3.055414 3.373765 2.090247 6.109944 2.688500 4.890668 3.528663 3.698649 3.404087 4.175541 3.004404 3.288534 4.670905 5.040893 5.253783 3.904575 2.686582 4.875435 3.954460 1.090941 7.195489 4.580445 2.413974 3.687849 4.152236 5.262674 5.843527 6.171863 4.451058 1.788087 0.000000 6.218409 4.710457 5.132129 2.021375 6.695554 3.731989 5.888129 4.914167 5.060200 4.968399 5.555224 4.774450 4.206562 5.742007 6.170193 6.258697 5.046982 3.246914 5.572065 4.361576 1.088695 7.957776 5.960148 3.141948 4.533178 4.831452 6.160491 6.856580 7.005682 4.523072 1.788972 1.788029 0.000000 4.733040 7.805036 5.634963 6.188074 2.095716 4.949583 2.680966 8.856370 8.298350 6.925224 6.378452 6.576691 9.680145 9.132640 7.417998 8.724503 3.943601 4.940635 2.709641 4.011391 7.239131 1.091406 9.554910 9.184471 10.130501 10.539887 10.195523 7.350034 9.543708 4.507976 7.488961 7.145017 8.119719 0.000000 4.730361 8.472595 6.468381 6.218772 2.096059 4.957466 2.686301 9.314880 8.530097 7.205952 6.391359 7.190958 10.058826 9.140505 7.170822 8.516053 3.949645 4.960226 2.717879 4.028687 7.311866 1.091484 10.096568 9.463534 10.653655 10.807200 10.201317 6.885612 9.192105 4.533948 7.359487 7.447011 8.194278 1.787233 0.000000 6.109055 9.207937 7.127827 6.699871 2.019713 5.897972 3.748559 10.224990 9.648784 8.315588 7.715244 8.020269 10.890060 10.419604 8.648362 9.951369 5.073663 5.573197 3.249426 4.357788 7.949433 1.088719 11.012038 10.265892 11.345770 11.738074 11.467406 8.486412 10.706383 4.505120 8.215477 8.060299 8.713245 1.788753 1.788494 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:-.5976,-2.1441,.1947;2.4668,1.0627,1.8041;.4023,.2932,2.212;-1.0803,2.6317,-1.2298;-4.88,.2776,.1586;-.8957,.4197,-.5972;-2.8183,-.7717,.1481;3.6051,.7645,.9369;3.1061,-.3681,.086;1.7986,-.67,.4491;1.0799,-1.6733,-.2168;1.4174,.2286,1.5588;4.011,2.015,.1772;3.7612,-1.0657,-.9225;1.7345,-2.3769,-1.2276;3.0608,-2.0807,-1.5684;-1.5219,-.6459,-.1268;-1.657,1.5018,-.7934;-3.5619,.3157,-.083;-3.0284,1.5114,-.5618;.3632,2.6678,-1.3033;-5.4489,-.9432,.6803;4.4123,.4336,1.5963;3.2,2.3535,-.4715;4.2693,2.8129,.8767;4.8867,1.7962,-.4391;4.782,-.8288,-1.1984;1.2069,-3.1546,-1.7666;3.5382,-2.6458,-2.3609;-3.6365,2.3898,-.7223;.7372,1.9289,-2.0135;.7949,2.4913,-.3172;.6013,3.674,-1.644;-5.0025,-1.196,1.6437;-5.3079,-1.7663,-.0224;-6.5094,-.7284,.8008; 0.4726518 0.1858048 0.1609245 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= 1.16D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.88D-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= 1112 1112 1112 1112 1112 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98844304230 -1389.06215211581 -0.073709073504 -1389.06211105761 0.000041058192 -1389.06258960570 -0.000478548088 -1389.06265609979 -0.000066494092 -1389.06266118270 -0.000005082908 -1389.06266175226 -0.000000569557 -1389.06266179613 -0.000000043875 -1389.06266180621 -0.000000010074 -1389.06266180637 -0.000000000161 -1389.06266180662 -0.000000000251 -1389.06266181 11 1.384088224559e+03 -7.218465248424e+03 2.466609283094e+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. PT26281.500S Sat Sep 7 04:21:06 2024 -88.86920 -19.17465 -19.17066 -19.17031 -19.11963 -14.31800 -14.31559 -10.31157 -10.28345 -10.28282 -10.27989 -10.24734 -10.22942 -10.21567 -10.21519 -10.20469 -10.20394 -10.19510 -10.19338 -10.19281 -10.17672 -10.16807 -7.95425 -5.91792 -5.91409 -5.90905 -1.11280 -1.09242 -1.08763 -1.03434 -0.99262 -0.89419 -0.88976 -0.82498 -0.80268 -0.78776 -0.77062 -0.73712 -0.73259 -0.69591 -0.66584 -0.65827 -0.63224 -0.62228 -0.61659 -0.56931 -0.55685 -0.54234 -0.52686 -0.50519 -0.49886 -0.49311 -0.48865 -0.48511 -0.47557 -0.47292 -0.46096 -0.45356 -0.44586 -0.43434 -0.42804 -0.41661 -0.41141 -0.40875 -0.40268 -0.39196 -0.38650 -0.38021 -0.36941 -0.36801 -0.36210 -0.36006 -0.35660 -0.34435 -0.31914 -0.31233 -0.29759 -0.28973 -0.28382 -0.27927 -0.27405 -0.26449 -0.23405 -0.06997 -0.03975 -0.02931 -0.01728 0.00206 0.00883 0.01340 0.01824 0.02110 0.02591 0.02815 0.03266 0.03850 0.03993 0.04238 0.04332 0.04638 0.05597 0.05976 0.06336 0.06664 0.06816 0.07081 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0.49512 0.50045 0.50219 0.50790 0.51249 0.51572 0.51915 0.52399 0.53091 0.53511 0.54170 0.54254 0.55213 0.55322 0.55640 0.55874 0.56849 0.57095 0.57610 0.58039 0.58649 0.58721 0.59033 0.59784 0.59886 0.60450 0.60701 0.61009 0.61792 0.61992 0.62325 0.62742 0.63506 0.63855 0.64255 0.64863 0.65248 0.65833 0.66011 0.66745 0.66874 0.67485 0.67979 0.68012 0.68881 0.69018 0.69357 0.69746 0.70161 0.70592 0.71032 0.71326 0.71798 0.72038 0.72546 0.72735 0.73268 0.73292 0.74089 0.75130 0.75376 0.75929 0.76408 0.76696 0.77610 0.77756 0.78150 0.78371 0.79148 0.79751 0.80168 0.80561 0.81262 0.81650 0.81956 0.82486 0.82955 0.83529 0.83939 0.84744 0.85272 0.85512 0.86026 0.86321 0.87232 0.88038 0.88493 0.88954 0.89235 0.89613 0.90405 0.91252 0.91503 0.92305 0.92539 0.93396 0.93600 0.94602 0.95113 0.95578 0.96437 0.96655 0.97609 0.98219 0.98654 0.98888 0.99277 0.99731 1.00236 1.00965 1.01474 1.01793 1.02351 1.03120 1.03505 1.04071 1.04937 1.05342 1.05703 1.06638 1.07262 1.07819 1.08491 1.08940 1.09315 1.09704 1.10271 1.10490 1.11341 1.11769 1.12301 1.12889 1.13272 1.13801 1.14567 1.14948 1.15361 1.15703 1.16286 1.16834 1.17469 1.17762 1.18202 1.18941 1.19124 1.19231 1.19654 1.20326 1.21214 1.21557 1.21891 1.22382 1.23056 1.23196 1.23696 1.23852 1.24392 1.24597 1.25103 1.25481 1.25798 1.26538 1.27313 1.27948 1.28320 1.28815 1.29484 1.30138 1.30508 1.31390 1.32036 1.32637 1.32998 1.33604 1.33946 1.35088 1.35474 1.35633 1.36101 1.36653 1.37251 1.37881 1.38389 1.38809 1.39563 1.40185 1.40899 1.41042 1.41347 1.42192 1.42844 1.43314 1.43462 1.44479 1.44890 1.46010 1.46528 1.46887 1.47095 1.48154 1.48574 1.49390 1.50241 1.50507 1.51244 1.51633 1.52038 1.53204 1.53803 1.54556 1.55269 1.55588 1.56028 1.56744 1.57847 1.58095 1.59605 1.59954 1.60337 1.60787 1.62050 1.63311 1.63634 1.64958 1.65863 1.66806 1.68139 1.68645 1.69554 1.70599 1.71100 1.71909 1.73781 1.74742 1.75094 1.75667 1.76676 1.78423 1.79133 1.79990 1.81748 1.82486 1.82792 1.84389 1.84625 1.85472 1.86077 1.86769 1.88244 1.89185 1.90118 1.90901 1.91714 1.92564 1.93136 1.93967 1.95030 1.96225 1.96709 1.97016 1.98072 1.98760 1.99103 1.99809 2.00252 2.01275 2.01588 2.02098 2.03220 2.04248 2.05055 2.05342 2.06465 2.07404 2.07478 2.09251 2.09677 2.09810 2.10303 2.11459 2.11704 2.11876 2.13214 2.14219 2.15275 2.15877 2.16330 2.16977 2.18341 2.19066 2.20219 2.21020 2.22019 2.23061 2.23844 2.26133 2.26571 2.27718 2.27946 2.30123 2.31196 2.32288 2.33544 2.34429 2.34733 2.36082 2.38558 2.40303 2.40945 2.41893 2.42531 2.45123 2.45904 2.47770 2.49300 2.50199 2.51528 2.53758 2.55221 2.56753 2.58418 2.59107 2.60560 2.61066 2.64159 2.66012 2.66454 2.68927 2.71014 2.71492 2.72428 2.73753 2.75562 2.76881 2.77640 2.78066 2.78418 2.78791 2.80077 2.82424 2.82670 2.84046 2.84623 2.85711 2.86032 2.86672 2.87341 2.88125 2.88725 2.89134 2.89441 2.90365 2.92146 2.92289 2.92773 2.93078 2.93699 2.94390 2.95145 2.96092 2.96642 2.97998 2.98313 2.99117 2.99706 3.00167 3.01296 3.01809 3.02134 3.03419 3.04855 3.05326 3.05691 3.06488 3.06726 3.07528 3.08287 3.09029 3.09875 3.10645 3.11851 3.13360 3.13914 3.14732 3.15575 3.16596 3.17145 3.18316 3.19030 3.19987 3.21460 3.22742 3.23580 3.24431 3.25655 3.26519 3.26956 3.28941 3.29567 3.30251 3.30754 3.30834 3.31678 3.32565 3.32658 3.34030 3.34712 3.35597 3.36176 3.36987 3.37215 3.37530 3.38642 3.39302 3.39900 3.41725 3.42269 3.42865 3.43708 3.44368 3.45457 3.46166 3.47678 3.49122 3.49423 3.49931 3.51139 3.53479 3.54084 3.55394 3.56044 3.56229 3.56615 3.57422 3.57596 3.58372 3.59262 3.60276 3.61102 3.61581 3.62275 3.63791 3.64824 3.66609 3.67576 3.67811 3.68780 3.69951 3.70147 3.71258 3.73472 3.75611 3.75956 3.76700 3.77417 3.78921 3.79675 3.81348 3.82010 3.82626 3.83027 3.84535 3.84990 3.86733 3.88233 3.91048 3.93581 3.93677 3.95583 3.95882 3.97047 3.97560 3.99729 4.00549 4.02640 4.05782 4.07041 4.10029 4.10808 4.12218 4.12714 4.13488 4.14221 4.15826 4.18555 4.19183 4.20504 4.21437 4.22978 4.23927 4.24373 4.24883 4.25609 4.27161 4.27472 4.28222 4.29624 4.30190 4.30568 4.32320 4.32584 4.33816 4.34044 4.35391 4.35484 4.36250 4.36575 4.37052 4.37991 4.38542 4.39852 4.41009 4.41770 4.42184 4.44725 4.45785 4.45973 4.46969 4.48794 4.49257 4.50657 4.51473 4.52573 4.52892 4.53740 4.55070 4.55434 4.56933 4.58177 4.58438 4.60561 4.60791 4.61847 4.62607 4.62883 4.63967 4.65733 4.66259 4.67691 4.70779 4.71471 4.75168 4.76375 4.79854 4.80318 4.84912 4.88162 4.89763 4.91559 4.91964 4.93397 4.98335 4.99415 5.03082 5.04643 5.07060 5.09476 5.10669 5.11901 5.13855 5.18338 5.19084 5.21273 5.22274 5.24488 5.25680 5.27367 5.27789 5.31280 5.34756 5.36178 5.38619 5.39695 5.41409 5.42959 5.46807 5.47831 5.50379 5.51774 5.53907 5.54306 5.56352 5.57723 5.59441 5.60644 5.64687 5.67251 5.67977 5.68419 5.69645 5.72152 5.76393 5.77223 5.78411 5.79517 5.80507 5.81452 5.83659 5.85298 5.86680 5.89251 5.90531 5.92147 5.94252 5.95091 5.97421 5.98617 6.00308 6.02363 6.03549 6.11161 6.16104 6.27353 6.36480 6.37063 6.39235 6.40454 6.47290 6.54931 6.58629 6.61082 6.86349 6.92850 6.97328 7.05825 7.08837 7.10413 7.13108 7.14927 7.15059 7.18251 7.19017 7.20407 7.23626 7.24149 7.26871 7.27120 7.28241 7.30789 7.31803 7.33007 7.34178 7.34659 7.36089 7.38318 7.39019 7.40462 7.41056 7.41753 7.43197 7.44518 7.45869 7.46562 7.48143 7.49829 7.51689 7.54349 7.54527 7.57303 7.59278 7.62832 7.64009 7.68618 7.69249 7.69816 7.71892 7.78355 7.81048 7.84811 7.86777 7.89075 7.90664 7.93116 7.93775 7.94672 7.94868 7.95703 7.96519 7.97014 7.97541 8.01013 8.05062 8.10988 8.12465 8.13253 8.15726 8.20826 8.26170 8.28398 8.30104 8.35161 8.37256 8.40501 8.41984 8.45900 8.52815 8.54839 8.59854 8.66672 8.72208 8.92008 9.40706 10.40308 10.48934 10.56622 10.64783 10.69679 10.73287 11.03275 11.17512 11.32146 11.71241 14.41086 14.41200 14.42148 14.44147 14.44734 14.48394 14.48866 14.50378 14.53049 14.54696 14.56262 14.71299 14.74483 14.97434 14.99383 15.02262 15.07938 15.11308 15.12732 15.22517 17.63200 17.97031 18.05717 24.04251 24.30152 24.30673 24.33684 24.52950 24.58486 24.91496 24.99502 25.10565 25.14736 25.23774 25.38187 25.40248 25.59453 25.78388 36.31130 36.38509 50.24565 50.26426 50.27169 50.50747 189.74798 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 -0.575494 -0.758831 -0.781885 -0.716600 -0.678323 -0.837923 -0.919576 0.371320 0.163706 0.557989 0.571137 0.525164 -0.539196 -0.075710 -0.630097 -0.342091 0.715508 1.274761 1.168720 -0.672188 -0.108907 -0.102521 0.157600 0.212574 0.161908 0.172350 0.162238 0.159833 0.158402 0.159882 0.182573 0.198832 0.156945 0.175658 0.174241 0.157999 -0.00000 6.4580 -0.3116 -4.9783 8.1601 -93.6680 -129.2555 -142.0752 4.3949 -8.5116 0.3758 27.9982 -7.5893 -20.4090 4.3949 -8.5116 0.3758 33.3607 23.4582 -24.2163 17.8903 -18.5413 11.3475 2.8465 -12.0552 -19.3173 9.2910 -5207.4627 -2044.2139 -1011.9979 239.9119 -145.4429 23.5450 24.1699 -29.0749 -6.1293 -1336.2406 -1152.9791 -482.3088 18.9945 -45.9845 -22.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.0626618 RMSD=8.980e-09 Dipole=-1.2851404,2.6346542,-1.3091222 Quadrupole=2.8891414,-7.6312512,4.7421098,-12.9126087,11.505701,-7.4053028 PG=C01 [X(C15H14N2O4S1)] 0 -0.6565510383 0.1229831362 2.1032330062 0 -2.2303253705 -1.1525770499 -2.1582391581 0 -1.1183145013 -1.9980402561 -0.4062580134 0 2.5126560909 0.1139347183 -1.7731647841 0 3.8692199928 -1.7983582384 2.2777724914 0 1.0863899355 0.1306706872 0.0414818267 0 1.7556934916 -0.8761474701 2.0932417236 0 -2.9232641046 0.0774527071 -2.5372004572 0 -2.7160419698 0.9728197599 -1.3493106654 0 -1.9672870048 0.2963430993 -0.3930120462 0 -1.6000109801 0.9207800126 0.8077837201 0 -1.6906092434 -1.0601318832 -0.9103810926 0 -2.3601564695 0.5990930369 -3.8472827674 0 -3.1562425537 2.2751427577 -1.1417329579 0 -2.0417360718 2.2265210704 1.0204557239 0 -2.8167925849 2.8898869625 0.0602251959 0 0.8987306087 -0.2412424528 1.2966213669 0 2.2694307022 -0.195370795 -0.4905779843 0 2.9411019753 -1.1657498432 1.5459162299 0 3.2658667445 -0.8473652864 0.2280896484 0 1.4174793426 0.6330914145 -2.5614857034 0 3.543621006 -2.1613180551 3.6372908928 0 -3.9780617827 -0.1887625975 -2.6483867502 0 -1.3030804331 0.8524397322 -3.7399951634 0 -2.4723207883 -0.1530732081 -4.6310365123 0 -2.9086057245 1.4962278969 -4.1456028732 0 -3.7432201975 2.7959612514 -1.8890315343 0 -1.7712331298 2.7408612768 1.9348522185 0 -3.1410537724 3.9054670446 0.2572459913 0 4.2189158458 -1.1076888303 -0.2090531618 0 1.0614140213 1.5824757024 -2.1588691461 0 0.6009849086 -0.0897201523 -2.5936347896 0 1.8326560088 0.7767700303 -3.5575991993 0 2.6892341733 -2.8399975427 3.6614801642 0 3.329601731 -1.272634894 4.2337608265 0 4.4338905975 -2.6622101868 4.0139024639