Gaussian 16 GINC-HAMILTON23 APULGAR Optimization pyraclostrobin CONF54 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 101 101 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18ClN3O4)] C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 369.67399999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9241,-.9336,-1.8203;2.4097,-1.4609,1.5084;1.1831,.4823,-1.8804;-.604,1.5436,-.4197;.8658,2.0274,1.2192;-.9852,-1.2886,1.3993;1.5527,1.0816,-.7067;.1985,-1.3958,.7693;3.6077,-.0609,-.0275;2.9343,1.1054,-.3995;2.9078,-1.3769,.1689;4.9737,.0219,.2221;3.6134,2.3118,-.5106;1.0971,-1.3666,1.7187;-2.1655,-1.2341,.6464;5.6547,1.2261,.1185;4.972,2.377,-.2434;-.8278,-1.1999,2.7408;.513,-1.2484,2.9989;-3.4003,-1.0668,1.2663;-2.1027,-1.3226,-.7416;.6039,1.5851,.1208;-4.5556,-.9797,.5088;-3.258,-1.2356,-1.4987;-4.4803,-1.0596,-.872;1.3076,1.3675,-2.9888;-1.6706,2.0923,.3502;2.1149,-1.5397,-.5585;3.626,-2.1899,.0588;5.5114,-.8738,.5094;3.0705,3.2003,-.808;6.7169,1.2636,.3218;5.494,3.321,-.3269;-1.6569,-1.1098,3.4223;1.0052,-1.1971,3.9556;-3.488,-.9903,2.341;-1.1518,-1.4473,-1.238;-5.5076,-.8445,1.0039;-3.1944,-1.3011,-2.5765;.9373,.8133,-3.8499;.7067,2.2699,-2.8587;2.348,1.6462,-3.1729;-1.7425,1.6403,1.3388;-2.5791,1.8816,-.208;-1.563,3.1727,.4573; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500028/Gau-3963403.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500028/" 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 pyraclostrobin CONF54 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7319 1.4316 1.3326 1.3686 1.424 1.324 1.4252 1.2127 1.3452 1.401 1.3536 1.4155 1.3559 1.3076 1.3972 1.5035 1.3911 1.3889 1.0882 1.0904 1.3872 1.0835 1.3862 1.0829 1.4121 1.3917 1.3922 1.3862 1.0821 1.0819 1.3663 1.077 1.0771 1.3842 1.0811 1.3841 1.0799 1.3852 1.0815 1.3848 1.0816 1.0889 1.0919 1.0927 1.0894 1.0868 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 119.0922 111.8179 116.7584 119.5175 111.532 128.9059 117.198 119.8006 122.9729 105.2431 122.7537 118.1252 119.0675 120.9401 118.3306 120.7083 109.6063 111.2944 106.2538 112.5102 109.4377 107.5116 121.3523 119.0573 119.5891 120.3107 119.3086 120.3808 124.1063 123.8057 112.0781 120.8468 119.6897 119.4521 119.8971 119.8646 120.2383 119.6002 119.9334 120.464 107.3998 122.8859 129.7144 103.7454 128.3367 127.9148 120.2896 121.556 118.151 120.2472 120.3547 119.3937 125.3223 112.1893 122.4846 119.7678 119.4741 120.7574 119.8158 119.4828 120.7006 119.7578 119.8173 120.4245 105.63 111.8952 111.8938 109.13 108.6836 109.4682 112.3211 105.8708 111.1247 109.2988 109.1658 108.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 107.9811 -17.1208 -133.8663 10.4317 -170.8064 -83.2709 98.6121 -176.8231 -58.1906 65.0822 1.4081 -177.8989 -55.4648 -174.6837 67.1569 177.4476 -0.3388 -177.282 1.4803 0.0716 178.834 0.1191 -179.8487 -177.4054 2.6269 -71.5016 106.8458 106.5507 -75.1019 -6.813 173.8573 175.1833 -4.1463 179.3195 0.4296 -4.6151 177.0769 178.0764 -0.2316 -86.2959 38.1013 157.5503 90.9883 -144.6145 -25.1655 0.5449 -179.8617 -176.8654 2.7279 -178.8284 1.1787 -0.477 179.53 -0.1493 179.7682 -179.7406 0.177 0.8782 -179.685 -179.129 0.3079 -179.2548 1.3611 -0.361 -179.7451 178.3129 -0.9974 -0.4524 -179.7626 -178.3368 0.8971 0.443 179.6768 -0.568 179.9982 179.5148 0.0809 0.135 179.5226 -179.9002 -0.5126 0.0062 -179.6817 179.3396 -0.3483 0.0125 179.6984 -179.2286 0.4572 -179.3477 0.456 0.3361 -179.8602 179.3382 -0.4654 -0.3438 179.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1133 737 2718.3039154905 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.68D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 8.58D-07 NBFU= 706 Berny optimization. local minimum Step number 48 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00287 0.00420 0.00492 0.00732 0.00896 0.01404 0.01547 0.01610 0.01741 0.01972 0.02085 0.02140 0.02182 0.02229 0.02241 0.02245 0.02258 0.02265 0.02268 0.02273 0.02282 0.02289 0.02296 0.02309 0.02320 0.02347 0.02402 0.02511 0.02912 0.03122 0.03604 0.03963 0.04897 0.07088 0.08125 0.09067 0.10167 0.10318 0.10604 0.10779 0.10959 0.11948 0.14059 0.15411 0.15744 0.15862 0.15948 0.15964 0.15991 0.15998 0.16002 0.16014 0.16016 0.16041 0.16057 0.16086 0.16125 0.16313 0.16959 0.20389 0.21996 0.22056 0.22256 0.22754 0.23109 0.23792 0.23936 0.24412 0.24531 0.24633 0.25026 0.25085 0.25196 0.26615 0.26903 0.27243 0.28928 0.30090 0.30383 0.32764 0.34048 0.34491 0.34595 0.34674 0.34799 0.34966 0.35015 0.35092 0.35540 0.35582 0.35656 0.35739 0.35773 0.35781 0.35806 0.35897 0.36239 0.36393 0.36642 0.38578 0.40320 0.40755 0.41856 0.42084 0.43078 0.43631 0.44299 0.44369 0.44534 0.45455 0.47221 0.47589 0.47758 0.47900 0.48165 0.48437 0.48776 0.49763 0.50550 0.50605 0.54293 0.55265 0.59347 0.59794 0.62124 0.71138 0.75815 1.32299 -8.77525652e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.34009 2.75770 2.54883 2.64474 2.72745 2.53150 2.73037 2.31028 2.58762 2.66984 2.58112 2.70086 2.57921 2.49710 2.65252 2.84625 2.63927 2.63333 2.05463 2.05958 2.63530 2.05006 2.63298 2.04789 2.67856 2.64218 2.64259 2.63311 2.04906 2.04862 2.59609 2.03647 2.03615 2.62909 2.04529 2.62771 2.04155 2.62798 2.04585 2.62849 2.04619 2.06123 2.06524 2.06641 2.06005 2.05555 2.06255 2.06965 1.93769 2.01949 2.09477 1.94331 2.24327 2.03173 2.08609 2.16394 1.82644 2.12591 2.06213 2.09462 2.09874 2.07165 2.11243 1.90894 1.91798 1.84432 1.95888 1.92682 1.90343 2.11381 2.07691 2.09241 2.09411 2.07798 2.11108 2.16088 2.15949 1.96278 2.10089 2.08887 2.09333 2.09483 2.09150 2.09685 2.08893 2.09275 2.10146 1.87602 2.13004 2.27663 1.81619 2.22999 2.23658 2.09612 2.10977 2.07725 2.09485 2.09060 2.09747 2.17907 1.95953 2.14454 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0.00013 0.00012 0.00010 0.00009 -0.00025 -0.00020 -0.00025 -0.00022 -0.00017 -0.00022 -0.00007 -0.00005 -0.00010 -0.00008 -0.00006 -0.00004 -0.00005 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00004 -0.00003 0.00009 0.00004 0.00007 0.00003 0.00002 -0.00010 -0.00002 -0.00014 -0.00001 -0.00007 0.00002 -0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00006 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 0.00011 0.00007 0.00000 -0.00000 0.00006 0.00006 0.00001 0.00003 0.00005 0.00007 -0.00001 -0.00003 -0.00001 -0.00003 3.34008 2.75767 2.54884 2.64475 2.72744 2.53148 2.73035 2.31027 2.58762 2.66982 2.58111 2.70089 2.57920 2.49711 2.65252 2.84625 2.63927 2.63333 2.05463 2.05958 2.63530 2.05006 2.63297 2.04789 2.67854 2.64217 2.64258 2.63310 2.04906 2.04862 2.59609 2.03647 2.03615 2.62909 2.04528 2.62770 2.04155 2.62797 2.04585 2.62849 2.04619 2.06123 2.06523 2.06641 2.06004 2.05555 2.06255 2.06960 1.93767 2.01950 2.09479 1.94331 2.24325 2.03172 2.08609 2.16393 1.82644 2.12595 2.06212 2.09459 2.09881 2.07158 2.11243 1.90897 1.91801 1.84432 1.95887 1.92681 1.90341 2.11381 2.07690 2.09241 2.09411 2.07798 2.11109 2.16086 2.15950 1.96278 2.10088 2.08885 2.09337 2.09483 2.09150 2.09685 2.08893 2.09275 2.10146 1.87602 2.13000 2.27666 1.81619 2.22999 2.23658 2.09610 2.10974 2.07730 2.09483 2.09058 2.09751 2.17909 1.95952 2.14452 2.08279 2.09470 2.10562 2.08450 2.09423 2.10438 2.08356 2.08500 2.11462 1.83091 1.92708 1.93253 1.92226 1.91761 1.93114 1.93073 1.83502 1.92480 1.92674 1.91888 1.92634 1.94463 -0.21314 -2.26437 0.23182 -2.92043 -1.53126 1.66580 -3.13809 -1.06758 1.07732 -0.03445 3.11818 -0.99410 -3.07416 1.13251 3.07970 -0.00214 2.86292 -0.29256 -0.34983 2.77788 -0.00341 3.10755 -3.07886 0.03210 -1.21858 1.89405 1.86481 -1.30575 -0.12322 3.02916 3.07828 -0.05252 3.13890 0.00689 -0.07394 3.09731 3.10261 -0.00933 -1.47175 0.66173 2.78919 1.63426 -2.51545 -0.38799 0.01319 -3.13950 -3.09410 0.03639 -3.11712 0.02972 -0.00473 -3.14107 -0.00300 3.13648 -3.13340 0.00609 0.01513 -3.13676 -3.13181 -0.00051 -3.14098 0.03017 -0.00896 -3.12100 3.10952 -0.04211 -0.01815 3.11340 -3.12083 -0.00387 0.00694 3.12390 -0.01134 3.14060 3.13236 0.00112 0.00707 3.11896 -3.10040 0.01149 0.01480 -3.14028 -3.11694 0.01117 0.00741 3.13597 -3.10945 0.01911 3.13899 -0.00031 0.01097 -3.12833 3.13307 -0.01082 0.00459 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.000716 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.912255e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7675 1.4593 1.3488 1.3995 1.4433 1.3396 1.4448 1.2225 1.3693 1.4128 1.3659 1.4292 1.3649 1.3214 1.4037 1.5062 1.3966 1.3935 1.0873 1.0899 1.3945 1.0848 1.3933 1.0837 1.4174 1.3982 1.3984 1.3934 1.0843 1.0841 1.3738 1.0777 1.0775 1.3913 1.0823 1.3905 1.0803 1.3907 1.0826 1.3909 1.0828 1.0908 1.0929 1.0935 1.0901 1.0877 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.5824 111.0214 115.7084 120.0213 111.3433 128.5299 116.4095 119.524 123.9848 104.6474 121.8055 118.1513 120.0129 120.249 118.6966 121.0332 109.3744 109.8924 105.672 112.2356 110.3987 109.0584 121.1121 118.9984 119.8864 119.9834 119.0597 120.9562 123.8094 123.7294 112.4587 120.3723 119.6837 119.9392 120.025 119.8343 120.1406 119.6868 119.9057 120.4048 107.4881 122.0421 130.4413 104.0602 127.7688 128.1466 120.0991 120.881 119.0175 120.026 119.7827 120.1762 124.8512 112.2728 122.8728 119.3348 120.0172 120.6434 119.4331 119.9904 120.5723 119.3789 119.4623 121.1587 104.9035 110.4132 110.7267 110.1371 109.8706 110.646 110.6225 105.139 110.2823 110.3951 109.9445 110.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 111.4186 -12.2114 -129.7391 13.2754 -167.334 -87.7242 95.4333 -179.8046 -61.1733 61.7202 -1.9788 178.651 -56.9512 -176.131 64.8943 176.4532 -0.1232 164.0354 -16.7622 -20.0418 159.1606 -0.1972 178.0486 -176.4074 1.8384 -69.8214 108.5182 106.865 -74.7954 -7.048 173.5674 176.3628 -3.0217 179.8495 0.3979 -4.2437 177.456 177.7604 -0.5399 -84.3107 37.926 159.823 93.6486 -144.1147 -22.2177 0.76 -179.8774 -177.2731 2.0895 -178.5944 1.7049 -0.2683 -179.969 -0.1727 179.7048 -179.5297 0.3478 0.8682 -179.7228 -179.4368 -0.0278 -179.9697 1.726 -0.5177 -178.8219 178.1612 -2.4071 -1.0392 178.3925 -178.8094 -0.2179 0.3965 178.988 -0.6521 179.9419 179.4708 0.0648 0.4088 178.7043 -177.6373 0.6581 0.8487 -179.9217 -178.5936 0.6361 0.4244 179.6779 -178.1616 1.0919 179.8501 -0.0195 0.6254 -179.2442 179.5123 -0.6183 0.2632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554413148 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9241,-.9336,-1.8203;2.4097,-1.4609,1.5084;1.1831,.4823,-1.8804;-.604,1.5436,-.4196;.8658,2.0274,1.2192;-.9852,-1.2886,1.3993;1.5527,1.0816,-.7067;.1985,-1.3958,.7693;3.6077,-.0609,-.0275;2.9343,1.1054,-.3995;2.9078,-1.3769,.1689;4.9737,.0219,.2221;3.6134,2.3118,-.5106;1.0971,-1.3666,1.7187;-2.1655,-1.2341,.6464;5.6547,1.2261,.1185;4.972,2.377,-.2434;-.8278,-1.1999,2.7408;.513,-1.2484,2.9989;-3.4003,-1.0668,1.2663;-2.1027,-1.3226,-.7416;.6039,1.5851,.1208;-4.5556,-.9796,.5088;-3.258,-1.2356,-1.4987;-4.4803,-1.0596,-.872;1.3076,1.3675,-2.9888;-1.6706,2.0923,.3502;2.1149,-1.5397,-.5585;3.626,-2.1899,.0588;5.5114,-.8738,.5094;3.0705,3.2003,-.808;6.7169,1.2636,.3218;5.494,3.321,-.3269;-1.6569,-1.1098,3.4223;1.0052,-1.1971,3.9556;-3.488,-.9903,2.341;-1.1518,-1.4473,-1.238;-5.5076,-.8445,1.0039;-3.1944,-1.3011,-2.5765;.9373,.8133,-3.8499;.7067,2.2699,-2.8587;2.348,1.6462,-3.1729;-1.7425,1.6403,1.3388;-2.5791,1.8816,-.208;-1.563,3.1727,.4573; 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6.777641 4.036508 1.392211 8.210491 7.999180 3.710460 4.564953 2.404282 0.000000 7.261264 3.803172 2.357172 1.323970 1.212739 3.523909 1.355923 3.077463 3.428462 2.435463 3.752807 4.642102 3.159764 3.392518 3.986686 5.063534 4.454236 4.082943 4.039919 4.937416 4.064978 0.000000 2.701814 7.053061 6.385755 4.779528 6.240100 3.692679 6.560281 4.779346 8.232380 7.827581 7.481651 9.586100 8.866013 5.793673 2.407568 10.453107 10.129587 4.350517 5.653674 1.384243 2.774516 5.774855 0.000000 2.702315 6.419954 4.777046 3.991535 5.919498 3.683317 5.398095 4.137231 7.119205 6.710691 6.388855 8.503180 7.795993 5.416258 2.407316 9.386772 9.075276 4.886818 5.869392 2.773778 1.384063 5.049126 2.404048 0.000000 1.731916 7.300646 5.955550 4.691209 6.518014 4.174576 6.403862 4.969718 8.193159 7.738699 7.467803 9.578421 8.775336 6.157428 2.773927 10.436681 10.077349 5.139411 6.320899 2.395601 2.395717 5.816340 1.385204 1.384845 0.000000 7.678338 5.425759 1.424018 3.207141 4.282248 5.618478 2.312938 4.794725 4.012509 3.069076 4.479215 5.055808 3.514244 5.447955 5.660855 5.345345 4.688782 6.631731 6.582357 6.796709 4.890476 3.195610 7.219371 5.462728 6.623579 0.000000 5.653226 5.533101 3.963747 1.425240 2.681961 3.605642 3.539556 3.979459 5.713153 4.768771 5.747166 6.960617 5.358217 4.636512 3.376044 7.379991 6.675187 4.154986 4.790068 3.716295 3.611147 2.341656 4.217246 4.124743 4.395808 4.532527 0.000000 8.159944 2.089273 2.589200 4.113277 4.176696 3.675203 2.684975 2.335927 2.167360 2.773707 1.088206 3.349756 4.133058 2.500305 4.457235 4.542887 4.858306 4.434031 3.912321 5.828433 4.227137 3.536813 6.778541 5.463033 6.620128 3.874291 5.324248 0.000000 9.813957 2.027873 4.107188 5.662332 5.172162 4.886023 3.948095 3.589376 2.130894 3.398248 1.090435 2.595251 4.537656 3.135042 5.899182 3.973423 4.770756 5.292439 4.384227 7.217209 5.849003 4.836118 8.282892 7.122252 8.237544 5.226732 6.817410 1.757083 0.000000 11.670541 3.311101 5.126831 6.641234 5.522892 6.570430 4.579733 5.344863 2.138483 3.374188 2.673602 1.083506 3.845910 4.603406 7.686566 2.140726 3.380143 6.728375 5.596593 8.945847 7.729220 5.502814 10.067577 9.003688 10.088516 5.910445 7.772057 3.622178 2.343078 0.000000 9.950710 5.246810 3.478540 4.049430 3.216519 6.439848 2.608313 5.644565 3.396053 2.138687 4.683142 3.845188 1.082868 5.579920 7.013936 3.381423 2.147636 6.866790 6.389448 8.023854 6.871938 3.091257 8.795686 7.759206 8.669894 3.350067 5.004769 4.841837 5.487706 4.928689 0.000000 13.008092 5.232875 6.006934 7.363715 5.968558 8.185207 5.268790 7.054281 3.397527 3.854028 4.637391 2.142533 3.379822 6.360145 9.232584 1.082148 2.145609 8.297145 7.208692 10.424964 9.252265 6.124746 11.495064 10.443157 11.497870 6.342856 8.428406 5.460038 4.642185 2.461090 4.280571 0.000000 12.276158 5.978938 5.390341 6.352458 5.048147 8.136864 4.549002 7.175850 3.883915 3.386182 5.385624 3.384688 2.142142 6.744698 8.964600 2.147809 1.081937 8.355493 7.533326 10.044853 8.913184 5.208348 10.963056 9.936497 10.907556 5.331791 7.300684 5.924406 5.831709 4.277406 2.473708 2.479752 0.000000 6.761973 4.508140 6.222365 4.786377 4.589086 2.139005 5.670268 3.249981 6.381055 6.371202 5.611777 7.448958 7.412934 3.248493 2.824773 8.356460 8.338899 1.076984 2.215201 2.772966 4.193006 4.824250 4.111855 5.176400 5.139549 7.485098 4.437465 5.500721 6.355224 7.741142 7.669479 9.239398 9.209977 0.000000 9.024731 2.833968 6.075428 5.407812 4.231440 3.241132 5.218211 3.292888 4.891839 5.290611 4.241676 5.583426 6.250058 2.245253 4.583168 6.497175 6.792771 2.198981 1.077093 5.163101 5.633673 4.754770 6.546000 6.922876 7.308634 7.409046 5.565909 4.661170 4.799991 5.682187 6.804074 7.203027 7.674832 2.716407 0.000000 4.822294 5.974746 6.465892 4.728582 5.414884 2.690673 6.244204 4.028026 7.538161 7.290314 6.765633 8.781543 8.334662 4.642454 2.163408 9.666485 9.465204 2.698267 4.063002 1.081052 3.395887 5.320332 2.120575 3.854442 3.363514 7.547451 4.094960 6.332624 7.566863 9.184681 8.395967 10.644140 10.314157 2.129850 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4.774811 4.070863 3.135982 4.481984 5.131850 3.605155 5.394940 5.636236 5.437553 4.788845 6.520576 6.469367 6.904498 4.734648 3.199365 7.356878 5.375366 6.679495 0.000000 6.038756 5.418090 4.007683 1.444850 2.681958 3.553108 3.570189 3.984073 5.738437 4.819437 5.708882 7.005131 5.442287 4.503096 3.469956 7.451608 6.766142 3.925867 4.527040 4.106197 3.521671 2.358259 4.676544 4.182128 4.699653 4.543404 0.000000 8.249872 2.095584 2.504800 4.065074 4.189229 3.675613 2.644796 2.316625 2.165662 2.757457 1.087266 3.360383 4.122698 2.490871 4.477160 4.550204 4.856948 4.430845 3.903788 5.837752 4.282391 3.508400 6.809855 5.531228 6.668036 3.837734 5.264407 0.000000 9.870488 2.043700 4.071216 5.640816 5.205548 4.885592 3.943449 3.558907 2.144930 3.413073 1.089884 2.626617 4.567533 3.138212 5.905789 4.012931 4.808402 5.310712 4.410211 7.180203 5.914845 4.833735 8.265148 7.188922 8.256260 5.261545 6.770257 1.773096 0.000000 11.838282 3.388577 5.122421 6.675195 5.598576 6.681816 4.595034 5.426917 2.143955 3.385525 2.699738 1.084847 3.866107 4.700573 7.805777 2.151582 3.396841 6.847667 5.712381 9.085207 7.827730 5.541036 10.217191 9.115185 10.217999 5.979202 7.801228 3.643257 2.378036 0.000000 10.300956 5.232685 3.536752 4.110572 3.238586 6.553345 2.624303 5.766102 3.407451 2.140853 4.682523 3.864784 1.083699 5.604346 7.194865 3.398934 2.160805 6.882780 6.346369 8.398394 6.885696 3.120698 9.203769 7.852764 8.949253 3.442076 5.101857 4.822043 5.511788 4.949622 0.000000 13.259741 5.300050 6.029908 7.424332 6.048224 8.333519 5.292772 7.177936 3.408293 3.864157 4.664305 2.150589 3.394148 6.466400 9.403326 1.084317 2.152797 8.427108 7.315398 10.688108 9.335064 6.176048 11.771541 10.558784 11.701088 6.438736 8.504747 5.474148 4.688500 2.474549 4.300210 0.000000 12.609804 6.010617 5.440146 6.428344 5.110984 8.288744 4.576809 7.317125 3.897523 3.395063 5.402694 3.399793 2.150047 6.823367 9.163548 2.155394 1.084081 8.445313 7.575662 10.409653 8.964794 5.260671 11.352531 10.047630 11.177286 5.440436 7.410547 5.924132 5.872773 4.295553 2.491263 2.486504 0.000000 6.771846 4.539963 6.109909 4.598318 4.553027 2.142141 5.601307 3.274722 6.433433 6.379834 5.652263 7.547802 7.430959 3.264883 2.824386 8.456152 8.402643 1.077651 2.229192 2.806711 4.163020 4.727681 4.127498 5.148412 5.120501 7.329703 4.133004 5.493692 6.380353 7.864203 7.646852 9.363971 9.276179 0.000000 9.076711 2.839326 5.926931 5.164758 4.038043 3.259417 5.063579 3.311217 4.886470 5.209826 4.264337 5.641831 6.170972 2.245194 4.609948 6.538348 6.771063 2.208366 1.077483 5.202506 5.643774 4.546906 6.584289 6.938681 7.327754 7.260335 5.225288 4.646589 4.837646 5.794689 6.675324 7.280050 7.649355 2.738516 0.000000 4.870236 5.981085 6.625688 5.127649 5.963025 2.684125 6.550148 4.019794 7.733918 7.605350 6.792760 8.991619 8.742177 4.642296 2.163269 9.974252 9.862183 2.737755 4.087960 1.082322 3.407726 5.754895 2.137252 3.874106 3.377438 7.704974 4.585004 6.305143 7.472682 9.315490 8.862409 10.948990 10.764478 2.222834 4.822181 0.000000 4.881479 4.575586 2.857685 2.797265 4.544208 2.650550 3.555706 2.482832 5.102528 4.786656 4.376710 6.481803 5.963259 3.757726 2.150224 7.398067 7.178800 3.977649 4.552537 3.398625 1.080341 3.529409 3.874021 2.147306 3.383854 3.775467 3.570295 3.419142 5.129644 6.981776 6.079423 8.444095 8.097172 4.641854 5.611996 4.300798 0.000000 2.874796 8.012628 7.627532 6.099383 7.546746 4.584108 7.870157 5.774083 9.440972 9.130927 8.547661 10.788798 10.215686 6.705751 3.398228 11.725094 11.465548 5.046526 6.400620 2.148166 3.876498 7.105682 1.082615 3.404191 2.154240 8.404310 5.457749 7.837874 9.242014 11.194065 10.169611 12.756707 12.326449 4.598024 7.213363 2.457891 4.956636 0.000000 2.875741 7.038411 4.763074 4.369766 6.522528 4.575536 5.659506 4.841537 7.459817 6.988329 6.799033 8.826058 8.001424 6.139584 3.397218 9.653799 9.289769 5.827560 6.722129 3.874827 2.147375 5.498960 3.403869 1.082798 2.153890 5.081480 4.682508 5.785002 7.480792 9.356077 7.901799 10.707882 10.114630 6.158890 7.780392 4.956882 2.474876 4.298702 0.000000 7.468295 5.955406 2.020561 3.849013 5.252974 5.890763 3.244421 5.114755 4.756688 4.033550 4.943881 5.806684 4.594341 5.905313 5.780606 6.215835 5.690521 6.993889 7.043924 7.022371 4.689612 4.086005 7.330055 5.139628 6.494509 1.090757 5.162988 4.145456 5.597316 6.546306 4.495255 7.179529 6.352825 7.800718 7.912264 7.909558 3.723191 8.380793 4.663207 0.000000 7.490768 5.929332 2.092325 2.767177 4.087165 5.665003 2.622617 5.105364 4.749204 3.612551 5.208503 5.836845 3.901878 5.747484 5.619031 6.026629 5.188713 6.561654 6.644515 6.773945 4.738823 3.030665 7.137668 5.250595 6.456142 1.092876 3.948950 4.592584 6.090934 6.754967 3.453502 7.042925 5.728194 7.252930 7.422233 7.577971 3.936387 8.137614 4.966642 1.790226 0.000000 8.890869 5.627888 2.096660 3.969618 4.612406 6.344016 2.631813 5.433616 3.861876 2.917681 4.579055 4.681474 3.054279 5.855523 6.573944 4.774044 4.066244 7.201186 6.968742 7.873916 5.752371 3.674196 8.398183 6.453698 7.759912 1.093498 5.324687 4.133796 5.270660 5.571026 2.918539 5.706093 4.623646 8.055495 7.659260 8.622297 4.763877 9.447979 6.162110 1.787822 1.798014 0.000000 6.215700 5.003817 4.483958 2.094157 2.647182 2.942306 3.902968 3.599447 5.747488 5.023843 5.562242 6.990127 5.757842 3.957711 3.082078 7.538273 6.996064 3.019199 3.700431 3.593384 3.564946 2.638625 4.400844 4.385718 4.734870 5.271129 1.090133 5.222948 6.593275 7.693214 5.569342 8.564127 7.697960 3.115785 4.343676 3.853617 3.761454 5.117920 5.087196 5.898106 4.824612 6.020299 0.000000 5.060851 6.139255 4.385851 2.022792 3.734981 3.806444 4.267090 4.386410 6.511686 5.618222 6.356842 7.831008 6.289997 5.137215 3.298031 8.330933 7.649271 4.370038 5.191794 3.744925 3.149450 3.228711 4.008412 3.469468 3.873282 4.793634 1.087749 5.762823 7.380766 8.603289 5.918683 9.400378 8.300563 4.470470 5.979848 4.377486 3.401114 4.763647 3.931219 5.216722 4.144369 5.700653 1.788314 0.000000 6.837492 6.056195 4.556854 2.090977 2.724953 4.548135 3.946988 4.913020 6.130030 5.060395 6.334597 7.294286 5.413097 5.263990 4.547879 7.547437 6.706793 4.746193 5.213984 5.100707 4.590152 2.690187 5.613850 5.164759 5.634001 4.875405 1.091456 5.995508 7.419665 8.168642 4.900057 8.568308 7.212060 4.882240 5.763432 5.497549 4.580538 6.310865 5.578349 5.606041 4.129306 5.522668 1.786447 1.789133 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.281,-1.3757,-.5702;-2.0728,2.2123,-.8055;-1.1431,-1.7075,-.8926;.1898,-1.2227,1.2468;-1.5151,-.0633,2.2008;1.239,1.7402,-.0075;-1.7768,-1.0607,.1746;.1414,1.41,-.7566;-3.5225,.2779,-.9184;-3.1543,-.728,-.0113;-2.4956,1.1007,-1.6512;-4.8832,.5347,-1.1009;-4.1171,-1.4441,.6972;-.8142,2.212,-.3208;2.4426,1.0163,-.1599;-5.8518,-.175,-.3919;-5.4692,-1.1619,.5143;.9539,2.7402,.8781;-.3656,3.0811,.7052;3.6451,1.5322,.3327;2.4254,-.2306,-.7927;-1.0546,-.728,1.2839;4.8205,.7974,.2136;3.6016,-.9604,-.9245;4.7878,-.4429,-.4146;-1.3113,-3.1382,-.8044;1.0308,-.889,2.3733;-1.6312,.5115,-1.9472;-2.9362,1.5563,-2.5379;-5.1833,1.3078,-1.8003;-3.797,-2.2136,1.3898;-6.9024,.0447,-.5463;-6.2171,-1.7167,1.0695;1.6866,3.1128,1.575;-.939,3.8172,1.244;3.6806,2.5068,.802;1.4921,-.6342,-1.1579;5.7506,1.1975,.5966;3.5867,-1.9281,-1.41;-.7825,-3.5368,-1.6711;-.8637,-3.5186,.1172;-2.3698,-3.4075,-.8587;1.1037,.1923,2.491;2.0047,-1.3109,2.1356;.6352,-1.3371,3.2866; 0.3848310 0.1037894 0.0938083 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= 722 722 722 722 722 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 719 716 716 716 719 MxSgAt= 45 MxSgA2= 45. 1 -5.35533034e-01 -7.33036260e-01 2.33877651e-02 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 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012872406 0.001013084 -0.008409823 0.008748658 -0.002495601 0.007692712 -0.005429334 -0.014165535 -0.010226858 -0.007562176 -0.003154416 -0.009369124 0.001702116 0.006856087 0.016357545 -0.011438249 0.000441135 -0.000333954 0.002603531 0.003934849 0.009125313 0.007315340 -0.001595058 -0.017759633 -0.000335266 -0.002389242 -0.000010083 0.005301582 0.000398493 0.000552501 0.004495227 -0.001902275 -0.012537265 0.003277337 -0.003849165 0.000882266 -0.001562558 0.004853423 -0.001563503 0.000164965 -0.000402246 0.008867699 -0.002759780 -0.000364236 -0.001346398 0.004770674 -0.000059342 0.001110326 0.002132722 0.004392664 -0.000380582 -0.005517631 0.001017480 0.011994136 0.004599056 0.000331995 0.006563047 -0.001891955 0.000753687 0.005301982 0.003965721 -0.001009782 -0.003995621 0.002857875 -0.001912895 -0.004620484 -0.004233891 0.000654352 0.003436597 0.001522465 -0.000440784 -0.005031234 0.006384058 -0.000468252 0.004283576 0.000837053 0.006419892 -0.011201668 -0.010244421 0.004582913 0.005235638 -0.001747413 0.001468023 0.001148188 0.000250959 -0.000575391 0.001252024 0.000264484 -0.001088078 0.000376835 -0.001238921 0.000216746 0.000057313 0.001585617 0.000067100 0.000300899 0.000751337 0.001383775 -0.000187159 -0.000343661 0.000328831 -0.000353022 0.000609171 -0.000022015 -0.000009138 0.000717312 -0.000130425 0.000539265 0.000630940 0.000416522 0.000887707 -0.001281105 0.000142008 -0.000089713 -0.000533006 0.000079201 -0.001116706 -0.000840685 -0.001742829 -0.000469594 -0.001701649 0.000339215 0.002532436 0.001923755 -0.000517061 0.001682334 0.002267228 -0.001705154 0.000398503 -0.000343689 -0.001166551 -0.001394942 0.002198615 0.001064860 -0.000172341 0.017759633 0.004743501 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.55064268254 -1660.55064386724 -0.000001184698 -1660.55064386299 0.000000004246 -1660.55064388311 -0.000000020111 -1660.55064388359 -0.000000000481 -1660.55064388358 0.000000000007 -1660.55064388375 -0.000000000166 -1660.55064388369 0.000000000057 -1660.55064388368 0.000000000011 -1660.55064388 9 1.654592841005e+03 -9.280656768548e+03 3.272974522987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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) PT527939.199S Tue Oct 8 09:09:01 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 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.376655 -0.043952 0.023237 -0.004929 -0.305361 -0.359473 0.275092 0.263130 0.314833 -0.544574 -0.704412 0.262213 0.295748 -0.129493 0.528523 -0.347559 -0.252254 0.114771 -0.432603 -0.387513 -0.603241 -0.426725 -0.700500 -0.556277 0.587250 -0.267230 -0.151446 0.214035 0.195707 0.154377 0.163971 0.162939 0.163134 0.169929 0.163363 0.161071 0.186669 0.177271 0.175387 0.189044 0.177002 0.181238 0.173160 0.186704 0.181088 -0.00000 -101.55821 -19.18212 -19.17175 -19.16170 -19.10866 -14.40204 -14.39817 -14.32954 -10.33298 -10.25738 -10.24000 -10.23384 -10.22923 -10.22685 -10.21843 -10.21467 -10.21439 -10.19543 -10.19232 -10.19083 -10.19050 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13490 -1.09124 -1.08590 -1.05011 -1.02723 -0.90903 -0.90216 -0.87013 -0.85885 -0.82383 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72367 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57979 -0.56841 -0.55743 -0.55619 -0.53769 -0.51880 -0.51344 -0.50140 -0.49210 -0.48613 -0.48326 -0.47657 -0.46892 -0.45865 -0.45549 -0.45308 -0.44833 -0.44592 -0.43890 -0.43709 -0.43453 -0.43298 -0.41188 -0.41009 -0.40107 -0.39117 -0.38811 -0.38101 -0.37739 -0.36998 -0.36805 -0.36399 -0.35765 -0.35244 -0.33421 -0.32277 -0.31715 -0.31360 -0.30709 -0.29256 -0.27925 -0.27467 -0.27346 -0.26626 -0.26118 -0.25232 -0.21835 -0.04266 -0.03715 -0.02893 -0.02588 0.00259 0.00717 0.01040 0.01551 0.01687 0.01974 0.02349 0.02993 0.03284 0.03499 0.03856 0.03969 0.04372 0.04598 0.05163 0.05539 0.05605 0.06141 0.06163 0.06557 0.06942 0.07198 0.07492 0.07757 0.07996 0.08674 0.08979 0.09233 0.09462 0.09798 0.09923 0.10288 0.10764 0.11216 0.11395 0.11714 0.11807 0.11974 0.12388 0.12955 0.13102 0.13189 0.13681 0.13752 0.13974 0.14383 0.14578 0.14710 0.15060 0.15419 0.15823 0.15972 0.16088 0.16513 0.16987 0.17075 0.17418 0.17605 0.17761 0.18005 0.18316 0.18458 0.18711 0.19105 0.19288 0.19398 0.19746 0.20071 0.20234 0.20303 0.20842 0.20911 0.21204 0.21365 0.21544 0.21823 0.22043 0.22309 0.22415 0.22619 0.22817 0.22899 0.23187 0.23297 0.23805 0.24080 0.24256 0.24463 0.25064 0.25198 0.25316 0.25786 0.25877 0.26022 0.26152 0.26576 0.26821 0.27238 0.27554 0.27967 0.28076 0.28689 0.28917 0.29144 0.29215 0.29444 0.29963 0.30301 0.31089 0.31197 0.31249 0.31534 0.31914 0.32160 0.32541 0.32775 0.33355 0.33492 0.34143 0.34380 0.34426 0.34866 0.35139 0.35407 0.35875 0.36093 0.36372 0.36727 0.37137 0.37342 0.37954 0.38334 0.38789 0.39530 0.39756 0.40593 0.40828 0.41242 0.42093 0.42626 0.43192 0.43898 0.44231 0.44860 0.44992 0.45609 0.46290 0.46641 0.48024 0.48971 0.49244 0.49593 0.49988 0.50155 0.50983 0.51225 0.51495 0.51676 0.52771 0.53100 0.53700 0.54327 0.54814 0.55111 0.55592 0.55768 0.56450 0.57069 0.57427 0.57642 0.58142 0.58576 0.58785 0.59487 0.59877 0.60482 0.61490 0.61752 0.62505 0.62991 0.63520 0.63986 0.64730 0.65003 0.65365 0.66503 0.67004 0.67093 0.67790 0.68539 0.68721 0.69175 0.69393 0.69595 0.70467 0.70934 0.71382 0.71541 0.72077 0.72495 0.73007 0.73697 0.73974 0.74093 0.74597 0.74964 0.75873 0.76135 0.76445 0.77075 0.77317 0.77673 0.78305 0.78743 0.79944 0.80103 0.80902 0.81343 0.82302 0.82981 0.83308 0.83586 0.84439 0.84529 0.85425 0.85905 0.86267 0.86816 0.87397 0.87972 0.88431 0.89075 0.89377 0.90366 0.91402 0.91786 0.92133 0.92764 0.93728 0.94222 0.94641 0.95393 0.95683 0.96264 0.97643 0.98288 0.99088 1.00275 1.00819 1.01377 1.02171 1.02696 1.03035 1.03442 1.03971 1.05104 1.05352 1.05730 1.06360 1.06935 1.07467 1.08190 1.09105 1.09618 1.10249 1.11029 1.11340 1.11962 1.12198 1.13304 1.13825 1.14695 1.15056 1.16775 1.17008 1.18955 1.19838 1.20212 1.20903 1.22002 1.23149 1.23766 1.24692 1.25441 1.26305 1.27624 1.28683 1.30414 1.30557 1.31443 1.32957 1.33997 1.34304 1.35425 1.36291 1.37665 1.38635 1.39595 1.41185 1.42215 1.43014 1.44789 1.45527 1.47959 1.48479 1.48841 1.49557 1.49883 1.50981 1.51139 1.52115 1.52266 1.52862 1.53487 1.54904 1.55039 1.55529 1.56410 1.57319 1.58087 1.58469 1.59121 1.59481 1.60004 1.60995 1.61211 1.61517 1.62339 1.63423 1.63991 1.64165 1.65097 1.65855 1.66875 1.66901 1.67659 1.69475 1.70024 1.71078 1.71867 1.72604 1.73150 1.73739 1.74778 1.75391 1.75836 1.76913 1.77746 1.78452 1.78879 1.79522 1.80033 1.80279 1.81567 1.82819 1.83361 1.83933 1.84792 1.85609 1.85983 1.88179 1.88587 1.89184 1.90369 1.91027 1.91248 1.92343 1.92796 1.93286 1.93636 1.93691 1.94627 1.95472 1.96148 1.97196 1.97706 1.98818 1.99000 1.99538 1.99924 2.01324 2.01810 2.03614 2.04477 2.05111 2.06250 2.06543 2.07064 2.08508 2.08985 2.09482 2.10944 2.11717 2.13122 2.14108 2.14227 2.16823 2.18001 2.19638 2.21131 2.21322 2.22714 2.24940 2.25109 2.25926 2.27497 2.27793 2.29163 2.29496 2.30509 2.32243 2.34275 2.38494 2.38887 2.39594 2.39999 2.42300 2.43179 2.44353 2.44701 2.46123 2.46721 2.48115 2.50087 2.51636 2.53362 2.53921 2.54423 2.54741 2.55021 2.55542 2.56290 2.56526 2.57404 2.60617 2.61434 2.62542 2.63656 2.64677 2.66520 2.66755 2.68102 2.68245 2.69301 2.70028 2.70482 2.71340 2.72070 2.72331 2.73731 2.74344 2.74899 2.75152 2.76337 2.76689 2.77578 2.79088 2.79167 2.80227 2.80621 2.81038 2.82120 2.82457 2.83419 2.83913 2.84695 2.86116 2.86702 2.87294 2.87807 2.89160 2.89658 2.89761 2.90966 2.91987 2.92486 2.93241 2.94162 2.94883 2.95744 2.97500 2.98073 2.98338 3.01300 3.02357 3.05816 3.06325 3.07264 3.07589 3.09672 3.09961 3.10783 3.13926 3.14563 3.16062 3.17376 3.18232 3.19770 3.20430 3.22545 3.22865 3.24416 3.26128 3.26376 3.32071 3.33600 3.36642 3.37100 3.37480 3.38578 3.40778 3.41559 3.43691 3.45295 3.49375 3.51648 3.52868 3.54235 3.57185 3.59014 3.59575 3.62395 3.64956 3.71383 3.75287 3.77216 3.79945 3.81033 3.81946 3.83547 3.87318 3.90451 3.91674 3.95218 3.96015 3.97906 4.00056 4.03471 4.04307 4.06640 4.08559 4.10149 4.10913 4.13519 4.14877 4.17564 4.18352 4.19144 4.19517 4.24296 4.31076 4.34191 4.58956 4.69130 4.84591 4.85139 4.96389 5.11529 5.15261 5.16182 5.17305 5.17826 5.27350 5.34344 5.42856 5.47039 5.47256 5.61580 5.85231 5.87600 5.91761 9.77806 23.58626 23.63757 23.80845 23.87782 23.89860 23.92716 23.93554 23.95597 23.96353 23.97120 23.97812 23.98540 24.03972 24.07068 24.08810 24.10010 24.17577 24.18456 24.19109 25.83743 26.12173 26.61238 35.55369 35.57850 35.63458 49.94540 49.95346 49.98111 50.06202 215.76990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.364197 -0.066407 0.020736 -0.020405 -0.301696 -0.120633 0.233756 0.138712 0.377365 -0.501373 -0.718303 0.152987 0.260385 -0.228722 0.040515 -0.344009 -0.254407 0.031376 -0.338587 -0.153148 -0.381738 -0.302072 -0.608014 -0.879694 0.808454 -0.278838 -0.177726 0.214271 0.199849 0.158012 0.166434 0.165448 0.165944 0.177461 0.165282 0.165075 0.200455 0.181507 0.180510 0.191508 0.180995 0.182908 0.179355 0.188429 0.183848 -0.00000 -5.53840983e-01 -8.04351595e-01 1.18978291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4077 -2.0445 0.3024 2.5006 -152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154 2.1325 7.2335 -9.3660 17.8960 17.4585 3.0154 -223.7190 -39.3452 -6.8233 3.2056 28.6904 15.8198 9.7992 -8.7584 22.8673 36.8785 -11100.2796 -2404.9166 -1230.2416 328.1383 219.2924 73.9987 107.0788 93.3297 -30.7646 -2270.1353 -2145.4573 -567.3081 -67.7902 6.7103 -26.3315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5506439 2.587E-9 4.771E-6 5.2161114,-6.9748393,1.7587279,-1.1691895,-16.3766094,-9.0256563 C01[X(C19H18Cl1N3O4)] 0.4455666 0.6481902 -0.5909289 0.000005360 0.000005890 0.000003014 0.000001482 -0.000006733 -0.000001144 -0.000003291 0.000000818 -0.000010026 0.000006856 0.000002541 0.000013874 0.000003703 -0.000008031 -0.000004057 -0.000001502 -0.000005181 -0.000015504 -0.000005613 0.000015070 0.000009760 -0.000002710 -0.000001738 -0.000004499 0.000003240 -0.000001962 -0.000002233 0.000008526 -0.000001068 0.000003745 -0.000002974 0.000002995 -0.000002850 -0.000005399 -0.000003156 -0.000000512 -0.000006009 -0.000000964 0.000000639 0.000002150 -0.000006349 0.000000803 -0.000002415 0.000002339 0.000002303 -0.000002128 0.000004984 -0.000001697 0.000005758 -0.000006261 0.000004576 0.000001223 -0.000008577 0.000005053 0.000004609 0.000000990 -0.000007510 -0.000002835 0.000003861 0.000007371 -0.000002120 -0.000004448 -0.000004161 -0.000011043 0.000004266 -0.000000523 0.000005281 0.000001672 -0.000004865 0.000003499 0.000003560 0.000003844 -0.000010495 0.000003567 -0.000004086 -0.000002144 0.000003526 0.000008143 0.000009958 -0.000000420 -0.000001063 -0.000001440 0.000000560 -0.000004672 -0.000002175 -0.000001539 -0.000003970 -0.000000340 -0.000001887 -0.000003112 0.000001406 0.000000568 0.000004875 -0.000000073 -0.000002789 -0.000000744 -0.000000342 -0.000000153 0.000003487 -0.000002626 -0.000006462 -0.000004980 0.000001119 -0.000007884 -0.000001300 0.000004949 -0.000006635 -0.000004313 0.000002374 0.000005030 0.000000327 0.000000201 -0.000001222 -0.000001068 -0.000001645 0.000004177 -0.000000772 -0.000000435 0.000006566 0.000000720 0.000000017 0.000005249 0.000002589 -0.000000649 0.000005343 0.000001266 -0.000001103 0.000000504 0.000000395 -0.000000897 0.000000736 0.000004478 0.000000693 -0.000001353 0.000008403 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0153,-1.3333,-1.86;2.388,-1.2962,1.6185;1.215,.4144,-1.8361;-.5607,1.5921,-.4048;.9411,2.2034,1.1863;-1.0443,-1.2201,1.4148;1.615,1.1162,-.6932;.1752,-1.3934,.8167;3.671,-.0359,-.0007;3.0171,1.1344,-.4167;2.9199,-1.3152,.2597;5.0503,.02,.2116;3.7204,2.323,-.6025;1.0526,-1.2101,1.7876;-2.225,-1.2721,.6407;5.7596,1.2072,.032;5.0934,2.3634,-.3692;-.9102,-.9353,2.7439;.4334,-.925,3.0303;-3.4691,-1.4308,1.2587;-2.1474,-1.1474,-.75;.6704,1.6773,.1165;-4.6315,-1.443,.4943;-3.3072,-1.1728,-1.5166;-4.5396,-1.314,-.8874;1.2481,1.2632,-3.0029;-1.6242,2.1374,.407;2.1123,-1.4702,-.4515;3.5973,-2.1681,.2206;5.57,-.877,.5314;3.1833,3.2076,-.9239;6.8294,1.2282,.2073;5.6385,3.2899,-.5098;-1.7609,-.736,3.3746;.9112,-.7181,3.9737;-3.5448,-1.5546,2.3313;-1.1864,-1.0085,-1.2235;-5.5942,-1.5646,.9743;-3.2469,-1.0709,-2.5929;.9191,.6247,-3.8238;.5611,2.1045,-2.882;2.2642,1.6196,-3.1935;-1.642,1.6608,1.3873;-2.5393,1.9171,-.1382;-1.4993,3.2158,.5196; Gaussian 16 GINC-HAMILTON23 APULGAR Optimization pyraclostrobin CONF54 octanol EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0153,-1.3333,-1.86;2.388,-1.2962,1.6185;1.215,.4144,-1.8361;-.5607,1.5921,-.4048;.9411,2.2034,1.1863;-1.0443,-1.2201,1.4148;1.615,1.1162,-.6932;.1752,-1.3934,.8167;3.671,-.0359,-.0007;3.0171,1.1344,-.4167;2.9199,-1.3152,.2597;5.0503,.02,.2116;3.7204,2.323,-.6025;1.0526,-1.2101,1.7876;-2.225,-1.2721,.6407;5.7596,1.2072,.032;5.0934,2.3634,-.3692;-.9102,-.9353,2.7439;.4334,-.925,3.0303;-3.4691,-1.4308,1.2587;-2.1474,-1.1474,-.75;.6704,1.6773,.1164;-4.6315,-1.443,.4943;-3.3072,-1.1728,-1.5166;-4.5396,-1.314,-.8874;1.2481,1.2632,-3.0029;-1.6242,2.1374,.407;2.1123,-1.4702,-.4515;3.5973,-2.1681,.2206;5.57,-.877,.5314;3.1833,3.2076,-.9239;6.8294,1.2282,.2073;5.6385,3.2899,-.5098;-1.7609,-.736,3.3746;.9112,-.7181,3.9737;-3.5448,-1.5546,2.3313;-1.1864,-1.0085,-1.2235;-5.5942,-1.5646,.9743;-3.2469,-1.0709,-2.5929;.9191,.6247,-3.8238;.5611,2.1045,-2.882;2.2642,1.6196,-3.1935;-1.642,1.6608,1.3873;-2.5393,1.9171,-.1382;-1.4993,3.2158,.5196; Optimization pyraclostrobin CONF54 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7675 1.4593 1.3488 1.3995 1.4433 1.3396 1.4448 1.2225 1.3693 1.4128 1.3659 1.4292 1.3649 1.3214 1.4037 1.5062 1.3966 1.3935 1.0873 1.0899 1.3945 1.0848 1.3933 1.0837 1.4174 1.3982 1.3984 1.3934 1.0843 1.0841 1.3738 1.0777 1.0775 1.3913 1.0823 1.3905 1.0803 1.3907 1.0826 1.3909 1.0828 1.0908 1.0929 1.0935 1.0901 1.0877 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.5824 111.0214 115.7084 120.0213 111.3433 128.5299 116.4095 119.524 123.9848 104.6474 121.8055 118.1513 120.0129 120.249 118.6966 121.0332 109.3744 109.8924 105.672 112.2356 110.3987 109.0584 121.1121 118.9984 119.8864 119.9834 119.0597 120.9562 123.8094 123.7294 112.4587 120.3723 119.6837 119.9392 120.025 119.8343 120.1406 119.6868 119.9057 120.4048 107.4881 122.0421 130.4413 104.0602 127.7688 128.1466 120.0991 120.881 119.0175 120.026 119.7827 120.1762 124.8512 112.2728 122.8728 119.3348 120.0172 120.6434 119.4331 119.9904 120.5723 119.3789 119.4623 121.1587 104.9035 110.4132 110.7267 110.1371 109.8706 110.646 110.6225 105.139 110.2823 110.3951 109.9445 110.3704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 111.4186 -12.2114 -129.7391 13.2754 -167.334 -87.7242 95.4333 -179.8046 -61.1733 61.7202 -1.9788 178.651 -56.9512 -176.131 64.8943 176.4532 -0.1232 164.0354 -16.7622 -20.0418 159.1606 -0.1972 178.0486 -176.4074 1.8384 -69.8214 108.5182 106.865 -74.7954 -7.048 173.5674 176.3628 -3.0217 179.8495 0.3979 -4.2437 177.456 177.7604 -0.5399 -84.3107 37.926 159.823 93.6486 -144.1147 -22.2177 0.76 -179.8774 -177.2731 2.0895 -178.5944 1.7049 -0.2683 -179.969 -0.1727 179.7048 -179.5297 0.3478 0.8682 -179.7228 -179.4368 -0.0278 -179.9697 1.726 -0.5177 -178.8219 178.1612 -2.4071 -1.0392 178.3925 -178.8094 -0.2179 0.3965 178.988 -0.6521 179.9419 179.4708 0.0648 0.4088 178.7043 -177.6373 0.6581 0.8487 -179.9217 -178.5936 0.6361 0.4244 179.6779 -178.1616 1.0919 179.8501 -0.0195 0.6254 -179.2442 179.5123 -0.6183 0.2632 -179.8673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00291 0.00410 0.00494 0.00572 0.00685 0.00831 0.00942 0.01146 0.01167 0.01563 0.01599 0.01718 0.01749 0.01756 0.01775 0.01825 0.02098 0.02133 0.02154 0.02255 0.02343 0.02460 0.02507 0.02522 0.02658 0.02777 0.02797 0.02872 0.02894 0.03262 0.04117 0.04469 0.04979 0.05807 0.07807 0.08277 0.08296 0.08361 0.08414 0.08818 0.09063 0.09572 0.10221 0.10797 0.10831 0.11205 0.11472 0.11559 0.11874 0.12143 0.12278 0.12556 0.12567 0.12795 0.15046 0.15318 0.17032 0.17422 0.18150 0.18553 0.18682 0.18760 0.18831 0.18992 0.19048 0.19198 0.19534 0.19858 0.20672 0.21099 0.22162 0.22307 0.23126 0.23678 0.24477 0.24670 0.25898 0.26233 0.26725 0.27255 0.27861 0.29931 0.30424 0.30808 0.31296 0.32766 0.33264 0.33648 0.33880 0.34008 0.34156 0.34551 0.34654 0.34835 0.35092 0.35357 0.35597 0.35768 0.35845 0.36008 0.36160 0.36176 0.36236 0.36303 0.36658 0.37343 0.37796 0.38097 0.39306 0.40999 0.41005 0.41573 0.41759 0.43401 0.45274 0.45912 0.46271 0.46635 0.46710 0.47010 0.48014 0.50474 0.50618 0.51059 0.53169 0.59072 0.78358 1.49887 Angle between quadratic step and forces= 80.49 degrees. 1 2 0.00024706 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.34009 2.75770 2.54883 2.64474 2.72745 2.53150 2.73037 2.31028 2.58762 2.66984 2.58112 2.70086 2.57921 2.49710 2.65252 2.84625 2.63927 2.63333 2.05463 2.05958 2.63530 2.05006 2.63298 2.04789 2.67856 2.64218 2.64259 2.63311 2.04906 2.04862 2.59609 2.03647 2.03615 2.62909 2.04529 2.62771 2.04155 2.62798 2.04585 2.62849 2.04619 2.06123 2.06524 2.06641 2.06005 2.05555 2.06255 2.06965 1.93769 2.01949 2.09477 1.94331 2.24327 2.03173 2.08609 2.16394 1.82644 2.12591 2.06213 2.09462 2.09874 2.07165 2.11243 1.90894 1.91798 1.84432 1.95888 1.92682 1.90343 2.11381 2.07691 2.09241 2.09411 2.07798 2.11108 2.16088 2.15949 1.96278 2.10089 2.08887 2.09333 2.09483 2.09150 2.09685 2.08893 2.09275 2.10146 1.87602 2.13004 2.27663 1.81619 2.22999 2.23658 2.09612 2.10977 2.07725 2.09485 2.09060 2.09747 2.17907 1.95953 2.14454 2.08279 2.09470 2.10562 2.08450 2.09423 2.10438 2.08356 2.08501 2.11462 1.83091 1.92707 1.93255 1.92226 1.91760 1.93114 1.93073 1.83502 1.92479 1.92676 1.91889 1.92633 1.94462 -0.21313 -2.26438 0.23170 -2.92053 -1.53108 1.66562 -3.13818 -1.06767 1.07722 -0.03454 3.11805 -0.99399 -3.07407 1.13262 3.07969 -0.00215 2.86296 -0.29255 -0.34980 2.77788 -0.00344 3.10753 -3.07889 0.03209 -1.21861 1.89400 1.86515 -1.30543 -0.12301 3.02932 3.07811 -0.05274 3.13897 0.00695 -0.07407 3.09719 3.10250 -0.00942 -1.47150 0.66193 2.78944 1.63448 -2.51528 -0.38777 0.01326 -3.13945 -3.09400 0.03647 -3.11706 0.02976 -0.00468 -3.14105 -0.00301 3.13644 -3.13338 0.00607 0.01515 -3.13675 -3.13176 -0.00048 -3.14106 0.03013 -0.00903 -3.12103 3.10950 -0.04201 -0.01814 3.11354 -3.12081 -0.00380 0.00692 3.12393 -0.01138 3.14058 3.13236 0.00113 0.00714 3.11898 -3.10036 0.01149 0.01481 -3.14023 -3.11705 0.01110 0.00741 3.13597 -3.10951 0.01906 3.13898 -0.00034 0.01091 -3.12840 3.13308 -0.01079 0.00459 -3.13928 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00029 0.00028 -0.00008 0.00027 -0.00009 -0.00008 -0.00007 0.00017 0.00020 -0.00036 -0.00034 -0.00036 -0.00002 0.00000 0.00001 0.00006 -0.00001 0.00004 0.00003 -0.00000 0.00005 0.00002 0.00015 0.00016 -0.00021 -0.00019 -0.00018 -0.00015 0.00019 0.00022 -0.00005 -0.00004 0.00008 0.00007 0.00008 0.00007 -0.00030 -0.00030 -0.00030 -0.00030 -0.00030 -0.00030 -0.00005 -0.00004 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 -0.00001 0.00006 -0.00002 0.00001 -0.00009 -0.00004 -0.00014 -0.00001 -0.00006 0.00003 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00007 0.00000 -0.00003 0.00010 0.00007 0.00000 0.00002 0.00006 0.00007 0.00002 0.00003 0.00005 0.00007 -0.00002 -0.00004 -0.00004 -0.00005 -0.00004 -0.00000 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00006 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00029 0.00028 -0.00008 0.00027 -0.00009 -0.00008 -0.00007 0.00017 0.00020 -0.00036 -0.00034 -0.00036 -0.00002 0.00000 0.00001 0.00006 -0.00001 0.00004 0.00003 -0.00000 0.00005 0.00002 0.00015 0.00016 -0.00021 -0.00019 -0.00018 -0.00015 0.00019 0.00022 -0.00005 -0.00004 0.00008 0.00007 0.00008 0.00007 -0.00030 -0.00030 -0.00030 -0.00030 -0.00030 -0.00030 -0.00005 -0.00004 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 -0.00001 0.00006 -0.00002 0.00001 -0.00009 -0.00004 -0.00014 -0.00001 -0.00006 0.00003 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00007 0.00000 -0.00003 0.00010 0.00007 0.00000 0.00002 0.00006 0.00007 0.00002 0.00003 0.00005 0.00007 -0.00002 -0.00004 -0.00004 -0.00005 3.34005 2.75770 2.54883 2.64477 2.72742 2.53146 2.73034 2.31028 2.58760 2.66982 2.58112 2.70088 2.57921 2.49711 2.65252 2.84624 2.63926 2.63332 2.05463 2.05958 2.63531 2.05006 2.63298 2.04789 2.67854 2.64218 2.64258 2.63309 2.04906 2.04862 2.59609 2.03646 2.03615 2.62908 2.04528 2.62769 2.04156 2.62798 2.04585 2.62850 2.04619 2.06123 2.06524 2.06641 2.06005 2.05555 2.06255 2.06959 1.93767 2.01951 2.09480 1.94331 2.24323 2.03173 2.08607 2.16394 1.82643 2.12593 2.06212 2.09460 2.09878 2.07160 2.11243 1.90895 1.91799 1.84431 1.95888 1.92683 1.90342 2.11381 2.07691 2.09241 2.09410 2.07799 2.11108 2.16086 2.15950 1.96278 2.10089 2.08886 2.09336 2.09483 2.09150 2.09686 2.08893 2.09274 2.10147 1.87602 2.12999 2.27668 1.81619 2.22999 2.23658 2.09610 2.10975 2.07729 2.09484 2.09058 2.09750 2.17908 1.95954 2.14451 2.08280 2.09469 2.10562 2.08451 2.09423 2.10437 2.08357 2.08501 2.11461 1.83091 1.92709 1.93255 1.92226 1.91759 1.93113 1.93073 1.83503 1.92481 1.92673 1.91888 1.92633 1.94459 -0.21316 -2.26439 0.23199 -2.92025 -1.53115 1.66589 -3.13827 -1.06775 1.07715 -0.03437 3.11825 -0.99434 -3.07440 1.13226 3.07967 -0.00215 2.86297 -0.29250 -0.34980 2.77791 -0.00341 3.10753 -3.07884 0.03210 -1.21846 1.89417 1.86494 -1.30562 -0.12319 3.02917 3.07830 -0.05252 3.13892 0.00691 -0.07398 3.09726 3.10259 -0.00935 -1.47180 0.66164 2.78914 1.63417 -2.51557 -0.38807 0.01321 -3.13949 -3.09405 0.03643 -3.11712 0.02971 -0.00472 -3.14108 -0.00301 3.13646 -3.13340 0.00608 0.01514 -3.13676 -3.13179 -0.00050 -3.14100 0.03011 -0.00898 -3.12105 3.10951 -0.04211 -0.01817 3.11340 -3.12082 -0.00386 0.00695 3.12391 -0.01135 3.14060 3.13236 0.00113 0.00709 3.11901 -3.10037 0.01155 0.01482 -3.14026 -3.11694 0.01117 0.00741 3.13599 -3.10945 0.01913 3.13900 -0.00031 0.01097 -3.12834 3.13306 -0.01083 0.00456 -3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.000940 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.627541e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7675 1.4593 1.3488 1.3995 1.4433 1.3396 1.4448 1.2225 1.3693 1.4128 1.3659 1.4292 1.3649 1.3214 1.4037 1.5062 1.3966 1.3935 1.0873 1.0899 1.3945 1.0848 1.3933 1.0837 1.4174 1.3982 1.3984 1.3934 1.0843 1.0841 1.3738 1.0777 1.0775 1.3913 1.0823 1.3905 1.0803 1.3907 1.0826 1.3909 1.0828 1.0908 1.0929 1.0935 1.0901 1.0877 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.5824 111.0214 115.7084 120.0213 111.3433 128.5299 116.4095 119.524 123.9848 104.6474 121.8055 118.1513 120.0129 120.249 118.6966 121.0332 109.3744 109.8924 105.672 112.2356 110.3987 109.0584 121.1121 118.9984 119.8864 119.9834 119.0597 120.9562 123.8094 123.7294 112.4587 120.3723 119.6837 119.9392 120.025 119.8343 120.1406 119.6868 119.9057 120.4048 107.4881 122.0421 130.4413 104.0602 127.7688 128.1466 120.0991 120.881 119.0175 120.026 119.7827 120.1762 124.8512 112.2728 122.8728 119.3348 120.0172 120.6434 119.4331 119.9904 120.5723 119.3789 119.4623 121.1587 104.9035 110.4132 110.7267 110.1371 109.8706 110.646 110.6225 105.139 110.2823 110.3951 109.9445 110.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 111.4186 -12.2114 -129.7391 13.2754 -167.334 -87.7242 95.4333 -179.8046 -61.1733 61.7202 -1.9788 178.651 -56.9512 -176.131 64.8943 176.4532 -0.1232 164.0354 -16.7622 -20.0418 159.1606 -0.1972 178.0486 -176.4074 1.8384 -69.8214 108.5182 106.865 -74.7954 -7.048 173.5674 176.3628 -3.0217 179.8495 0.3979 -4.2437 177.456 177.7604 -0.5399 -84.3107 37.926 159.823 93.6486 -144.1147 -22.2177 0.76 -179.8774 -177.2731 2.0895 -178.5944 1.7049 -0.2683 -179.969 -0.1727 179.7048 -179.5297 0.3478 0.8682 -179.7228 -179.4368 -0.0278 -179.9697 1.726 -0.5177 -178.8219 178.1612 -2.4071 -1.0392 178.3925 -178.8094 -0.2179 0.3965 178.988 -0.6521 179.9419 179.4708 0.0648 0.4088 178.7043 -177.6373 0.6581 0.8487 -179.9217 -178.5936 0.6361 0.4244 179.6779 -178.1616 1.0919 179.8501 -0.0195 0.6254 -179.2442 179.5123 -0.6183 0.2632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 737 A 710 A 710 1133 737 101 101 2692.5915493638 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554408864 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.094874 0.000000 7.438488 4.029497 0.000000 6.358292 4.596852 2.566813 0.000000 8.377376 3.811515 3.522866 2.271771 0.000000 5.953808 3.439192 4.283006 3.384228 3.964149 0.000000 8.098290 3.429472 1.399537 2.245747 2.273508 4.119899 0.000000 6.744674 2.355590 3.374432 3.308629 3.696034 1.369309 3.263577 0.000000 9.948124 2.420010 3.099034 4.552072 3.725023 5.063632 2.456456 3.838213 0.000000 9.473990 3.232001 2.404326 3.607001 2.832360 5.039147 1.429234 3.998448 1.403652 0.000000 9.183199 1.459312 3.207942 4.583489 4.141789 4.130155 2.919287 2.801726 1.506171 2.543080 0.000000 11.338894 3.286299 4.365651 5.859633 4.754255 6.334819 3.717780 5.111810 1.396644 2.402226 2.514670 0.000000 10.475323 4.450462 3.382540 4.347511 3.307283 6.270934 2.428416 5.328593 2.434922 1.393500 3.823632 2.781262 0.000000 7.954603 1.348785 3.974540 3.906673 3.467919 2.129841 3.447105 1.321410 3.381271 3.770299 2.414988 4.469746 5.031140 0.000000 4.541289 4.715595 4.562078 3.473738 4.733067 1.412818 4.714783 2.409750 6.058338 5.864265 5.159208 7.401663 7.058196 3.473087 0.000000 12.193449 4.489031 4.977122 6.347013 5.053898 7.355003 4.208507 6.209973 2.430668 2.779857 3.804949 1.394542 2.409528 5.575014 8.382788 0.000000 11.802158 4.966192 4.581791 5.706599 4.436955 7.327716 3.709439 6.301494 2.813446 2.413247 4.318727 2.414715 1.393310 5.809479 8.233875 1.393380 0.000000 6.885985 3.503509 5.226309 4.052669 3.962952 1.365869 4.732725 2.258763 5.415631 5.449460 4.580910 6.546181 6.576957 2.200578 2.503157 7.511964 7.524341 0.000000 8.103568 2.439565 5.107567 4.373127 3.666788 2.209219 4.407659 2.277340 4.523269 4.774827 3.743150 5.491295 5.878006 1.417431 3.591398 6.473341 6.639750 1.373790 0.000000 4.027292 5.869717 5.909602 4.512640 5.715164 2.438962 6.012099 3.671249 7.383357 7.173460 6.467706 8.705307 8.321271 4.557928 1.398181 9.676373 9.505947 2.999921 4.315565 0.000000 4.028270 5.118797 3.863230 3.184568 4.951393 2.430705 4.391209 2.812416 5.970893 5.655969 5.169684 7.354941 6.818809 4.084560 1.398397 8.287088 8.056074 3.712524 4.582662 2.421165 0.000000 7.593974 3.748135 2.388341 1.339610 1.222549 3.608431 1.364861 3.188299 3.457305 2.467050 3.746470 4.684019 3.199403 3.358051 4.166256 5.111546 4.502205 4.028324 3.913958 5.301003 4.082866 0.000000 2.733077 7.110447 6.562098 5.156642 6.695453 3.710093 6.854020 4.817741 8.435436 8.122402 7.556099 9.795781 9.227041 5.834029 2.416929 10.733602 10.478896 4.377978 5.687952 1.391253 2.793901 6.163489 0.000000 2.734440 6.502317 4.803260 4.052648 6.062445 3.703554 5.490494 4.197685 7.230971 6.821290 6.477115 8.617322 7.902086 5.470631 2.415595 9.500995 9.186500 4.894326 5.893099 2.792033 1.390522 5.158634 2.422877 0.000000 1.767498 7.366928 6.082962 4.950722 6.834528 4.186391 6.619851 5.013955 8.356711 7.957384 7.547206 9.744442 9.029712 6.199952 2.773800 10.643033 10.324079 5.148037 6.342746 2.401097 2.401904 6.090940 1.390665 1.390937 0.000000 7.797767 5.404460 1.443304 3.182804 4.304402 5.562235 2.343292 4.774811 4.070863 3.135982 4.481984 5.131850 3.605155 5.394940 5.636236 5.437553 4.788845 6.520576 6.469367 6.904498 4.734648 3.199365 7.356878 5.375366 6.679495 0.000000 6.038756 5.418090 4.007683 1.444850 2.681958 3.553108 3.570189 3.984073 5.738437 4.819437 5.708882 7.005131 5.442287 4.503096 3.469956 7.451608 6.766142 3.925867 4.527040 4.106197 3.521671 2.358259 4.676544 4.182128 4.699653 4.543404 0.000000 8.249872 2.095584 2.504800 4.065074 4.189229 3.675613 2.644796 2.316625 2.165662 2.757457 1.087266 3.360383 4.122698 2.490871 4.477160 4.550204 4.856948 4.430845 3.903788 5.837752 4.282391 3.508400 6.809855 5.531228 6.668036 3.837734 5.264407 0.000000 9.870488 2.043700 4.071216 5.640816 5.205548 4.885592 3.943449 3.558907 2.144930 3.413073 1.089884 2.626617 4.567533 3.138212 5.905789 4.012931 4.808402 5.310712 4.410211 7.180203 5.914845 4.833735 8.265148 7.188922 8.256260 5.261545 6.770257 1.773096 0.000000 11.838282 3.388577 5.122421 6.675195 5.598576 6.681816 4.595034 5.426917 2.143955 3.385525 2.699738 1.084847 3.866107 4.700573 7.805777 2.151582 3.396841 6.847667 5.712381 9.085207 7.827730 5.541036 10.217191 9.115185 10.217999 5.979202 7.801228 3.643257 2.378036 0.000000 10.300956 5.232685 3.536752 4.110572 3.238586 6.553345 2.624303 5.766102 3.407451 2.140853 4.682523 3.864784 1.083699 5.604346 7.194865 3.398934 2.160805 6.882780 6.346369 8.398394 6.885696 3.120698 9.203769 7.852764 8.949253 3.442076 5.101857 4.822043 5.511788 4.949622 0.000000 13.259741 5.300050 6.029908 7.424332 6.048224 8.333519 5.292772 7.177936 3.408293 3.864157 4.664305 2.150589 3.394148 6.466400 9.403326 1.084317 2.152797 8.427108 7.315398 10.688108 9.335064 6.176048 11.771541 10.558784 11.701088 6.438736 8.504747 5.474148 4.688500 2.474549 4.300210 0.000000 12.609804 6.010617 5.440146 6.428344 5.110984 8.288744 4.576809 7.317125 3.897523 3.395063 5.402694 3.399793 2.150047 6.823367 9.163548 2.155394 1.084081 8.445313 7.575662 10.409653 8.964794 5.260671 11.352531 10.047630 11.177286 5.440436 7.410547 5.924132 5.872773 4.295553 2.491263 2.486504 0.000000 6.771846 4.539963 6.109909 4.598318 4.553027 2.142141 5.601307 3.274722 6.433433 6.379834 5.652263 7.547802 7.430959 3.264883 2.824386 8.456152 8.402643 1.077651 2.229192 2.806711 4.163020 4.727681 4.127498 5.148412 5.120501 7.329703 4.133004 5.493692 6.380353 7.864203 7.646852 9.363971 9.276179 0.000000 9.076711 2.839326 5.926931 5.164758 4.038043 3.259417 5.063579 3.311217 4.886470 5.209826 4.264337 5.641831 6.170972 2.245194 4.609948 6.538348 6.771063 2.208366 1.077483 5.202506 5.643774 4.546906 6.584289 6.938681 7.327754 7.260335 5.225288 4.646589 4.837646 5.794689 6.675324 7.280050 7.649355 2.738516 0.000000 4.870236 5.981085 6.625688 5.127649 5.963025 2.684125 6.550148 4.019794 7.733918 7.605350 6.792760 8.991619 8.742177 4.642296 2.163269 9.974252 9.862183 2.737755 4.087960 1.082322 3.407726 5.754895 2.137252 3.874106 3.377438 7.704974 4.585004 6.305143 7.472682 9.315490 8.862409 10.948990 10.764478 2.222834 4.822181 0.000000 4.881479 4.575586 2.857685 2.797265 4.544208 2.650550 3.555706 2.482832 5.102528 4.786656 4.376710 6.481803 5.963259 3.757726 2.150224 7.398067 7.178800 3.977649 4.552537 3.398625 1.080341 3.529409 3.874021 2.147306 3.383854 3.775467 3.570295 3.419142 5.129644 6.981776 6.079423 8.444095 8.097172 4.641854 5.611996 4.300798 0.000000 2.874796 8.012628 7.627532 6.099383 7.546746 4.584108 7.870157 5.774083 9.440972 9.130927 8.547661 10.788798 10.215686 6.705751 3.398228 11.725094 11.465548 5.046526 6.400620 2.148166 3.876498 7.105682 1.082615 3.404191 2.154240 8.404310 5.457749 7.837874 9.242014 11.194065 10.169611 12.756707 12.326449 4.598024 7.213363 2.457891 4.956636 0.000000 2.875741 7.038411 4.763074 4.369766 6.522528 4.575536 5.659506 4.841537 7.459817 6.988329 6.799033 8.826058 8.001424 6.139584 3.397218 9.653799 9.289769 5.827560 6.722129 3.874827 2.147375 5.498960 3.403869 1.082798 2.153890 5.081480 4.682508 5.785002 7.480792 9.356077 7.901799 10.707882 10.114630 6.158890 7.780392 4.956882 2.474876 4.298702 0.000000 7.468295 5.955406 2.020561 3.849013 5.252974 5.890763 3.244421 5.114755 4.756688 4.033550 4.943881 5.806684 4.594341 5.905313 5.780606 6.215835 5.690521 6.993889 7.043924 7.022371 4.689612 4.086005 7.330055 5.139628 6.494509 1.090757 5.162988 4.145456 5.597316 6.546306 4.495255 7.179529 6.352825 7.800718 7.912264 7.909558 3.723191 8.380793 4.663207 0.000000 7.490768 5.929332 2.092325 2.767177 4.087165 5.665003 2.622617 5.105364 4.749204 3.612551 5.208503 5.836845 3.901878 5.747484 5.619031 6.026629 5.188713 6.561654 6.644515 6.773945 4.738823 3.030665 7.137668 5.250595 6.456142 1.092876 3.948950 4.592584 6.090934 6.754967 3.453502 7.042925 5.728194 7.252930 7.422233 7.577971 3.936387 8.137614 4.966642 1.790226 0.000000 8.890869 5.627888 2.096660 3.969618 4.612406 6.344016 2.631813 5.433616 3.861876 2.917681 4.579055 4.681474 3.054279 5.855523 6.573944 4.774044 4.066244 7.201186 6.968742 7.873916 5.752371 3.674196 8.398183 6.453698 7.759912 1.093498 5.324687 4.133796 5.270660 5.571026 2.918539 5.706093 4.623646 8.055495 7.659260 8.622297 4.763877 9.447979 6.162110 1.787822 1.798014 0.000000 6.215700 5.003817 4.483958 2.094157 2.647182 2.942306 3.902968 3.599447 5.747488 5.023843 5.562242 6.990127 5.757842 3.957711 3.082078 7.538273 6.996064 3.019199 3.700431 3.593384 3.564946 2.638625 4.400844 4.385718 4.734870 5.271129 1.090133 5.222948 6.593275 7.693214 5.569342 8.564127 7.697960 3.115785 4.343676 3.853617 3.761454 5.117920 5.087196 5.898106 4.824612 6.020299 0.000000 5.060851 6.139255 4.385851 2.022792 3.734981 3.806444 4.267090 4.386410 6.511686 5.618222 6.356842 7.831008 6.289997 5.137215 3.298031 8.330933 7.649271 4.370038 5.191794 3.744925 3.149450 3.228711 4.008412 3.469468 3.873282 4.793634 1.087749 5.762823 7.380766 8.603289 5.918683 9.400378 8.300563 4.470470 5.979848 4.377486 3.401114 4.763647 3.931219 5.216722 4.144369 5.700653 1.788314 0.000000 6.837492 6.056195 4.556854 2.090977 2.724953 4.548135 3.946988 4.913020 6.130030 5.060395 6.334597 7.294286 5.413097 5.263990 4.547879 7.547437 6.706793 4.746193 5.213984 5.100707 4.590152 2.690187 5.613850 5.164759 5.634001 4.875405 1.091456 5.995508 7.419665 8.168642 4.900057 8.568308 7.212060 4.882240 5.763432 5.497549 4.580538 6.310865 5.578349 5.606041 4.129306 5.522668 1.786447 1.789133 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.281,-1.3757,-.5702;-2.0728,2.2123,-.8055;-1.1431,-1.7075,-.8926;.1898,-1.2227,1.2468;-1.5151,-.0633,2.2008;1.239,1.7402,-.0075;-1.7768,-1.0607,.1746;.1414,1.41,-.7566;-3.5225,.2779,-.9184;-3.1543,-.728,-.0113;-2.4956,1.1007,-1.6512;-4.8832,.5347,-1.1009;-4.1171,-1.4441,.6972;-.8142,2.212,-.3208;2.4426,1.0163,-.1599;-5.8518,-.175,-.3919;-5.4692,-1.1619,.5143;.9539,2.7402,.8781;-.3656,3.0811,.7052;3.6451,1.5322,.3327;2.4254,-.2306,-.7927;-1.0546,-.728,1.2839;4.8205,.7974,.2136;3.6016,-.9604,-.9245;4.7878,-.4429,-.4146;-1.3113,-3.1382,-.8044;1.0308,-.889,2.3733;-1.6312,.5115,-1.9472;-2.9362,1.5563,-2.5379;-5.1833,1.3078,-1.8003;-3.797,-2.2136,1.3898;-6.9024,.0447,-.5463;-6.2171,-1.7167,1.0695;1.6866,3.1128,1.575;-.939,3.8172,1.244;3.6806,2.5068,.802;1.4921,-.6342,-1.1579;5.7506,1.1975,.5966;3.5867,-1.9281,-1.41;-.7825,-3.5368,-1.6711;-.8637,-3.5186,.1172;-2.3698,-3.4075,-.8587;1.1037,.1923,2.491;2.0047,-1.3109,2.1356;.6352,-1.3371,3.2866; 0.3848310 0.1037894 0.0938083 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= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55064388373 -1660.55064388 1 1.654592841109e+03 -9.280656769632e+03 3.272974523967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 13957 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= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.12D-14 1.00D-09 XBig12= 4.12D+02 9.49D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 5.85D+01 9.53D-01. 135 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 4.94D-01 4.48D-02. 135 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 2.10D-03 3.20D-03. 135 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 6.15D-06 2.32D-04. 126 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 1.13D-08 1.06D-05. 58 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 1.68D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 2.27D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 862 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.758 -48.549 345.561 15.389 20.585 288.828 520.019 -54.990 394.949 11.539 28.273 338.379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126403.800S Tue Oct 8 16:12:17 2024 -101.55821 -19.18212 -19.17175 -19.16170 -19.10866 -14.40204 -14.39818 -14.32954 -10.33298 -10.25738 -10.24000 -10.23384 -10.22923 -10.22685 -10.21843 -10.21467 -10.21439 -10.19543 -10.19232 -10.19083 -10.19050 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13490 -1.09124 -1.08590 -1.05011 -1.02723 -0.90903 -0.90216 -0.87013 -0.85885 -0.82383 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72367 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57979 -0.56841 -0.55743 -0.55619 -0.53769 -0.51880 -0.51344 -0.50140 -0.49210 -0.48613 -0.48326 -0.47657 -0.46892 -0.45865 -0.45549 -0.45308 -0.44833 -0.44592 -0.43890 -0.43709 -0.43453 -0.43298 -0.41188 -0.41009 -0.40107 -0.39117 -0.38811 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35.57850 35.63458 49.94540 49.95346 49.98111 50.06202 215.76990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.364197 -0.066407 0.020736 -0.020405 -0.301696 -0.120633 0.233756 0.138712 0.377366 -0.501373 -0.718303 0.152987 0.260385 -0.228722 0.040515 -0.344009 -0.254407 0.031376 -0.338587 -0.153148 -0.381738 -0.302072 -0.608014 -0.879694 0.808454 -0.278838 -0.177726 0.214271 0.199849 0.158012 0.166434 0.165448 0.165944 0.177461 0.165282 0.165075 0.200455 0.181507 0.180510 0.191508 0.180995 0.182908 0.179355 0.188429 0.183848 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C 0.364197 -0.066407 0.020736 -0.020405 -0.301696 -0.120633 0.233756 0.138712 0.377366 -0.501373 -0.304183 0.310998 0.426819 -0.228722 0.040515 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16.2892 22.9727 36.5340 48.2856 56.6783 67.4845 72.2248 83.7830 86.6613 96.7884 112.2877 129.5850 141.4101 162.0295 173.4463 185.9877 193.5791 216.6003 258.5882 272.5291 289.8146 307.8597 310.4235 338.1561 357.6497 365.7784 378.6857 400.4223 421.8457 443.4753 473.7500 488.9543 507.3913 519.1229 531.6971 563.2972 606.6916 610.2755 611.8583 641.1517 663.4190 696.6198 710.3561 715.0848 751.4114 754.3074 758.1241 766.0177 778.0077 801.7522 822.9990 839.4616 842.4827 875.6623 897.8683 918.8321 940.2796 959.2248 962.0479 973.2343 980.9791 983.0246 992.9102 1013.0055 1021.7759 1039.2313 1049.0321 1066.7981 1072.6338 1082.7940 1100.1545 1115.6168 1137.3101 1143.6103 1167.8499 1173.0621 1183.1645 1207.3468 1208.5275 1211.8321 1218.7584 1247.0511 1262.5071 1277.3780 1288.2385 1305.9677 1322.4680 1341.7000 1341.8510 1377.9109 1398.9692 1412.5246 1426.4571 1453.9082 1456.0106 1470.2497 1476.7652 1477.9630 1481.9505 1486.7701 1487.8967 1493.6386 1506.3857 1521.2324 1526.5261 1573.0073 1617.7852 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0153,-1.3333,-1.86;2.388,-1.2962,1.6185;1.215,.4144,-1.8361;-.5607,1.5921,-.4048;.9411,2.2034,1.1863;-1.0443,-1.2201,1.4148;1.615,1.1162,-.6932;.1752,-1.3934,.8167;3.671,-.0359,-.0007;3.0171,1.1344,-.4167;2.9199,-1.3152,.2597;5.0503,.02,.2116;3.7204,2.323,-.6025;1.0526,-1.2101,1.7876;-2.225,-1.2721,.6407;5.7596,1.2072,.032;5.0934,2.3634,-.3692;-.9102,-.9353,2.7439;.4334,-.925,3.0303;-3.4691,-1.4308,1.2587;-2.1474,-1.1474,-.75;.6704,1.6773,.1164;-4.6315,-1.443,.4943;-3.3072,-1.1728,-1.5166;-4.5396,-1.314,-.8874;1.2481,1.2632,-3.0029;-1.6242,2.1374,.407;2.1123,-1.4702,-.4515;3.5973,-2.1681,.2206;5.57,-.877,.5314;3.1833,3.2076,-.9239;6.8294,1.2282,.2073;5.6385,3.2899,-.5098;-1.7609,-.736,3.3746;.9112,-.7181,3.9737;-3.5448,-1.5546,2.3313;-1.1864,-1.0085,-1.2235;-5.5942,-1.5646,.9743;-3.2469,-1.0709,-2.5929;.9191,.6247,-3.8238;.5611,2.1045,-2.882;2.2642,1.6196,-3.1935;-1.642,1.6608,1.3873;-2.5393,1.9171,-.1382;-1.4993,3.2158,.5196; 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 pyraclostrobin CONF54 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2692.5915493638 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554408864 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.094874 0.000000 7.438488 4.029497 0.000000 6.358292 4.596852 2.566813 0.000000 8.377376 3.811515 3.522866 2.271771 0.000000 5.953808 3.439192 4.283006 3.384228 3.964149 0.000000 8.098290 3.429472 1.399537 2.245747 2.273508 4.119899 0.000000 6.744674 2.355590 3.374432 3.308629 3.696034 1.369309 3.263577 0.000000 9.948124 2.420010 3.099034 4.552072 3.725023 5.063632 2.456456 3.838213 0.000000 9.473990 3.232001 2.404326 3.607001 2.832360 5.039147 1.429234 3.998448 1.403652 0.000000 9.183199 1.459312 3.207942 4.583489 4.141789 4.130155 2.919287 2.801726 1.506171 2.543080 0.000000 11.338894 3.286299 4.365651 5.859633 4.754255 6.334819 3.717780 5.111810 1.396644 2.402226 2.514670 0.000000 10.475323 4.450462 3.382540 4.347511 3.307283 6.270934 2.428416 5.328593 2.434922 1.393500 3.823632 2.781262 0.000000 7.954603 1.348785 3.974540 3.906673 3.467919 2.129841 3.447105 1.321410 3.381271 3.770299 2.414988 4.469746 5.031140 0.000000 4.541289 4.715595 4.562078 3.473738 4.733067 1.412818 4.714783 2.409750 6.058338 5.864265 5.159208 7.401663 7.058196 3.473087 0.000000 12.193449 4.489031 4.977122 6.347013 5.053898 7.355003 4.208507 6.209973 2.430668 2.779857 3.804949 1.394542 2.409528 5.575014 8.382788 0.000000 11.802158 4.966192 4.581791 5.706599 4.436955 7.327716 3.709439 6.301494 2.813446 2.413247 4.318727 2.414715 1.393310 5.809479 8.233875 1.393380 0.000000 6.885985 3.503509 5.226309 4.052669 3.962952 1.365869 4.732725 2.258763 5.415631 5.449460 4.580910 6.546181 6.576957 2.200578 2.503157 7.511964 7.524341 0.000000 8.103568 2.439565 5.107567 4.373127 3.666788 2.209219 4.407659 2.277340 4.523269 4.774827 3.743150 5.491295 5.878006 1.417431 3.591398 6.473341 6.639750 1.373790 0.000000 4.027292 5.869717 5.909602 4.512640 5.715164 2.438962 6.012099 3.671249 7.383357 7.173460 6.467706 8.705307 8.321271 4.557928 1.398181 9.676373 9.505947 2.999921 4.315565 0.000000 4.028270 5.118797 3.863230 3.184568 4.951393 2.430705 4.391209 2.812416 5.970893 5.655969 5.169684 7.354941 6.818809 4.084560 1.398397 8.287088 8.056074 3.712524 4.582662 2.421165 0.000000 7.593974 3.748135 2.388341 1.339610 1.222549 3.608431 1.364861 3.188299 3.457305 2.467050 3.746470 4.684019 3.199403 3.358051 4.166256 5.111546 4.502205 4.028324 3.913958 5.301003 4.082866 0.000000 2.733077 7.110447 6.562098 5.156642 6.695453 3.710093 6.854020 4.817741 8.435436 8.122402 7.556099 9.795781 9.227041 5.834029 2.416929 10.733602 10.478896 4.377978 5.687952 1.391253 2.793901 6.163489 0.000000 2.734440 6.502317 4.803260 4.052648 6.062445 3.703554 5.490494 4.197685 7.230971 6.821290 6.477115 8.617322 7.902086 5.470631 2.415595 9.500995 9.186500 4.894326 5.893099 2.792033 1.390522 5.158634 2.422877 0.000000 1.767498 7.366928 6.082962 4.950722 6.834528 4.186391 6.619851 5.013955 8.356711 7.957384 7.547206 9.744442 9.029712 6.199952 2.773800 10.643033 10.324079 5.148037 6.342746 2.401097 2.401904 6.090940 1.390665 1.390937 0.000000 7.797767 5.404460 1.443304 3.182804 4.304402 5.562235 2.343292 4.774811 4.070863 3.135982 4.481984 5.131850 3.605155 5.394940 5.636236 5.437553 4.788845 6.520576 6.469367 6.904498 4.734648 3.199365 7.356878 5.375366 6.679495 0.000000 6.038756 5.418090 4.007683 1.444850 2.681958 3.553108 3.570189 3.984073 5.738437 4.819437 5.708882 7.005131 5.442287 4.503096 3.469956 7.451608 6.766142 3.925867 4.527040 4.106197 3.521671 2.358259 4.676544 4.182128 4.699653 4.543404 0.000000 8.249872 2.095584 2.504800 4.065074 4.189229 3.675613 2.644796 2.316625 2.165662 2.757457 1.087266 3.360383 4.122698 2.490871 4.477160 4.550204 4.856948 4.430845 3.903788 5.837752 4.282391 3.508400 6.809855 5.531228 6.668036 3.837734 5.264407 0.000000 9.870488 2.043700 4.071216 5.640816 5.205548 4.885592 3.943449 3.558907 2.144930 3.413073 1.089884 2.626617 4.567533 3.138212 5.905789 4.012931 4.808402 5.310712 4.410211 7.180203 5.914845 4.833735 8.265148 7.188922 8.256260 5.261545 6.770257 1.773096 0.000000 11.838282 3.388577 5.122421 6.675195 5.598576 6.681816 4.595034 5.426917 2.143955 3.385525 2.699738 1.084847 3.866107 4.700573 7.805777 2.151582 3.396841 6.847667 5.712381 9.085207 7.827730 5.541036 10.217191 9.115185 10.217999 5.979202 7.801228 3.643257 2.378036 0.000000 10.300956 5.232685 3.536752 4.110572 3.238586 6.553345 2.624303 5.766102 3.407451 2.140853 4.682523 3.864784 1.083699 5.604346 7.194865 3.398934 2.160805 6.882780 6.346369 8.398394 6.885696 3.120698 9.203769 7.852764 8.949253 3.442076 5.101857 4.822043 5.511788 4.949622 0.000000 13.259741 5.300050 6.029908 7.424332 6.048224 8.333519 5.292772 7.177936 3.408293 3.864157 4.664305 2.150589 3.394148 6.466400 9.403326 1.084317 2.152797 8.427108 7.315398 10.688108 9.335064 6.176048 11.771541 10.558784 11.701088 6.438736 8.504747 5.474148 4.688500 2.474549 4.300210 0.000000 12.609804 6.010617 5.440146 6.428344 5.110984 8.288744 4.576809 7.317125 3.897523 3.395063 5.402694 3.399793 2.150047 6.823367 9.163548 2.155394 1.084081 8.445313 7.575662 10.409653 8.964794 5.260671 11.352531 10.047630 11.177286 5.440436 7.410547 5.924132 5.872773 4.295553 2.491263 2.486504 0.000000 6.771846 4.539963 6.109909 4.598318 4.553027 2.142141 5.601307 3.274722 6.433433 6.379834 5.652263 7.547802 7.430959 3.264883 2.824386 8.456152 8.402643 1.077651 2.229192 2.806711 4.163020 4.727681 4.127498 5.148412 5.120501 7.329703 4.133004 5.493692 6.380353 7.864203 7.646852 9.363971 9.276179 0.000000 9.076711 2.839326 5.926931 5.164758 4.038043 3.259417 5.063579 3.311217 4.886470 5.209826 4.264337 5.641831 6.170972 2.245194 4.609948 6.538348 6.771063 2.208366 1.077483 5.202506 5.643774 4.546906 6.584289 6.938681 7.327754 7.260335 5.225288 4.646589 4.837646 5.794689 6.675324 7.280050 7.649355 2.738516 0.000000 4.870236 5.981085 6.625688 5.127649 5.963025 2.684125 6.550148 4.019794 7.733918 7.605350 6.792760 8.991619 8.742177 4.642296 2.163269 9.974252 9.862183 2.737755 4.087960 1.082322 3.407726 5.754895 2.137252 3.874106 3.377438 7.704974 4.585004 6.305143 7.472682 9.315490 8.862409 10.948990 10.764478 2.222834 4.822181 0.000000 4.881479 4.575586 2.857685 2.797265 4.544208 2.650550 3.555706 2.482832 5.102528 4.786656 4.376710 6.481803 5.963259 3.757726 2.150224 7.398067 7.178800 3.977649 4.552537 3.398625 1.080341 3.529409 3.874021 2.147306 3.383854 3.775467 3.570295 3.419142 5.129644 6.981776 6.079423 8.444095 8.097172 4.641854 5.611996 4.300798 0.000000 2.874796 8.012628 7.627532 6.099383 7.546746 4.584108 7.870157 5.774083 9.440972 9.130927 8.547661 10.788798 10.215686 6.705751 3.398228 11.725094 11.465548 5.046526 6.400620 2.148166 3.876498 7.105682 1.082615 3.404191 2.154240 8.404310 5.457749 7.837874 9.242014 11.194065 10.169611 12.756707 12.326449 4.598024 7.213363 2.457891 4.956636 0.000000 2.875741 7.038411 4.763074 4.369766 6.522528 4.575536 5.659506 4.841537 7.459817 6.988329 6.799033 8.826058 8.001424 6.139584 3.397218 9.653799 9.289769 5.827560 6.722129 3.874827 2.147375 5.498960 3.403869 1.082798 2.153890 5.081480 4.682508 5.785002 7.480792 9.356077 7.901799 10.707882 10.114630 6.158890 7.780392 4.956882 2.474876 4.298702 0.000000 7.468295 5.955406 2.020561 3.849013 5.252974 5.890763 3.244421 5.114755 4.756688 4.033550 4.943881 5.806684 4.594341 5.905313 5.780606 6.215835 5.690521 6.993889 7.043924 7.022371 4.689612 4.086005 7.330055 5.139628 6.494509 1.090757 5.162988 4.145456 5.597316 6.546306 4.495255 7.179529 6.352825 7.800718 7.912264 7.909558 3.723191 8.380793 4.663207 0.000000 7.490768 5.929332 2.092325 2.767177 4.087165 5.665003 2.622617 5.105364 4.749204 3.612551 5.208503 5.836845 3.901878 5.747484 5.619031 6.026629 5.188713 6.561654 6.644515 6.773945 4.738823 3.030665 7.137668 5.250595 6.456142 1.092876 3.948950 4.592584 6.090934 6.754967 3.453502 7.042925 5.728194 7.252930 7.422233 7.577971 3.936387 8.137614 4.966642 1.790226 0.000000 8.890869 5.627888 2.096660 3.969618 4.612406 6.344016 2.631813 5.433616 3.861876 2.917681 4.579055 4.681474 3.054279 5.855523 6.573944 4.774044 4.066244 7.201186 6.968742 7.873916 5.752371 3.674196 8.398183 6.453698 7.759912 1.093498 5.324687 4.133796 5.270660 5.571026 2.918539 5.706093 4.623646 8.055495 7.659260 8.622297 4.763877 9.447979 6.162110 1.787822 1.798014 0.000000 6.215700 5.003817 4.483958 2.094157 2.647182 2.942306 3.902968 3.599447 5.747488 5.023843 5.562242 6.990127 5.757842 3.957711 3.082078 7.538273 6.996064 3.019199 3.700431 3.593384 3.564946 2.638625 4.400844 4.385718 4.734870 5.271129 1.090133 5.222948 6.593275 7.693214 5.569342 8.564127 7.697960 3.115785 4.343676 3.853617 3.761454 5.117920 5.087196 5.898106 4.824612 6.020299 0.000000 5.060851 6.139255 4.385851 2.022792 3.734981 3.806444 4.267090 4.386410 6.511686 5.618222 6.356842 7.831008 6.289997 5.137215 3.298031 8.330933 7.649271 4.370038 5.191794 3.744925 3.149450 3.228711 4.008412 3.469468 3.873282 4.793634 1.087749 5.762823 7.380766 8.603289 5.918683 9.400378 8.300563 4.470470 5.979848 4.377486 3.401114 4.763647 3.931219 5.216722 4.144369 5.700653 1.788314 0.000000 6.837492 6.056195 4.556854 2.090977 2.724953 4.548135 3.946988 4.913020 6.130030 5.060395 6.334597 7.294286 5.413097 5.263990 4.547879 7.547437 6.706793 4.746193 5.213984 5.100707 4.590152 2.690187 5.613850 5.164759 5.634001 4.875405 1.091456 5.995508 7.419665 8.168642 4.900057 8.568308 7.212060 4.882240 5.763432 5.497549 4.580538 6.310865 5.578349 5.606041 4.129306 5.522668 1.786447 1.789133 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.281,-1.3757,-.5702;-2.0728,2.2123,-.8055;-1.1431,-1.7075,-.8926;.1898,-1.2227,1.2468;-1.5151,-.0633,2.2008;1.239,1.7402,-.0075;-1.7768,-1.0607,.1746;.1414,1.41,-.7566;-3.5225,.2779,-.9184;-3.1543,-.728,-.0113;-2.4956,1.1007,-1.6512;-4.8832,.5347,-1.1009;-4.1171,-1.4441,.6972;-.8142,2.212,-.3208;2.4426,1.0163,-.1599;-5.8518,-.175,-.3919;-5.4692,-1.1619,.5143;.9539,2.7402,.8781;-.3656,3.0811,.7052;3.6451,1.5322,.3327;2.4254,-.2306,-.7927;-1.0546,-.728,1.2839;4.8205,.7974,.2136;3.6016,-.9604,-.9245;4.7878,-.4429,-.4146;-1.3113,-3.1382,-.8044;1.0308,-.889,2.3733;-1.6312,.5115,-1.9472;-2.9362,1.5563,-2.5379;-5.1833,1.3078,-1.8003;-3.797,-2.2136,1.3898;-6.9024,.0447,-.5463;-6.2171,-1.7167,1.0695;1.6866,3.1128,1.575;-.939,3.8172,1.244;3.6806,2.5068,.802;1.4921,-.6342,-1.1579;5.7506,1.1975,.5966;3.5867,-1.9281,-1.41;-.7825,-3.5368,-1.6711;-.8637,-3.5186,.1172;-2.3698,-3.4075,-.8587;1.1037,.1923,2.491;2.0047,-1.3109,2.1356;.6352,-1.3371,3.2866; 0.3848310 0.1037894 0.0938083 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= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55064388367 -1660.55064388 1 1.654592841025e+03 -9.280656769493e+03 3.272974523912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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. PT1049S Tue Oct 8 16:14:43 2024 -101.55821 -19.18212 -19.17175 -19.16170 -19.10866 -14.40204 -14.39817 -14.32954 -10.33298 -10.25738 -10.24000 -10.23384 -10.22923 -10.22685 -10.21843 -10.21467 -10.21439 -10.19543 -10.19232 -10.19083 -10.19050 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13490 -1.09124 -1.08590 -1.05011 -1.02723 -0.90903 -0.90216 -0.87013 -0.85885 -0.82383 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72367 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57979 -0.56841 -0.55743 -0.55619 -0.53769 -0.51880 -0.51344 -0.50140 -0.49210 -0.48613 -0.48326 -0.47657 -0.46892 -0.45865 -0.45549 -0.45308 -0.44833 -0.44592 -0.43890 -0.43709 -0.43453 -0.43298 -0.41188 -0.41009 -0.40107 -0.39117 -0.38811 -0.38101 -0.37739 -0.36998 -0.36805 -0.36399 -0.35765 -0.35244 -0.33421 -0.32277 -0.31715 -0.31360 -0.30709 -0.29256 -0.27925 -0.27467 -0.27346 -0.26626 -0.26118 -0.25232 -0.21835 -0.04266 -0.03715 -0.02893 -0.02588 0.00259 0.00717 0.01040 0.01551 0.01687 0.01974 0.02349 0.02993 0.03284 0.03499 0.03856 0.03969 0.04372 0.04598 0.05163 0.05539 0.05605 0.06141 0.06163 0.06557 0.06942 0.07198 0.07492 0.07757 0.07996 0.08674 0.08979 0.09233 0.09462 0.09798 0.09923 0.10288 0.10764 0.11216 0.11395 0.11714 0.11807 0.11974 0.12388 0.12955 0.13102 0.13189 0.13681 0.13752 0.13974 0.14383 0.14578 0.14710 0.15060 0.15419 0.15823 0.15972 0.16088 0.16513 0.16987 0.17075 0.17418 0.17605 0.17761 0.18005 0.18316 0.18458 0.18711 0.19105 0.19288 0.19398 0.19746 0.20071 0.20234 0.20303 0.20842 0.20911 0.21204 0.21365 0.21544 0.21823 0.22043 0.22309 0.22415 0.22619 0.22817 0.22899 0.23187 0.23297 0.23805 0.24080 0.24256 0.24463 0.25064 0.25198 0.25316 0.25786 0.25877 0.26022 0.26152 0.26576 0.26821 0.27238 0.27554 0.27967 0.28076 0.28689 0.28917 0.29144 0.29215 0.29444 0.29963 0.30301 0.31089 0.31197 0.31249 0.31534 0.31914 0.32160 0.32541 0.32775 0.33355 0.33492 0.34143 0.34380 0.34426 0.34866 0.35139 0.35407 0.35875 0.36093 0.36372 0.36727 0.37137 0.37342 0.37954 0.38334 0.38789 0.39530 0.39756 0.40593 0.40828 0.41242 0.42093 0.42626 0.43192 0.43898 0.44231 0.44860 0.44992 0.45609 0.46290 0.46641 0.48024 0.48971 0.49244 0.49593 0.49988 0.50155 0.50983 0.51225 0.51495 0.51676 0.52771 0.53100 0.53700 0.54327 0.54814 0.55111 0.55592 0.55768 0.56450 0.57069 0.57427 0.57642 0.58142 0.58576 0.58785 0.59487 0.59877 0.60482 0.61490 0.61752 0.62505 0.62991 0.63520 0.63986 0.64730 0.65003 0.65365 0.66503 0.67004 0.67093 0.67790 0.68539 0.68721 0.69175 0.69393 0.69595 0.70467 0.70934 0.71382 0.71541 0.72077 0.72495 0.73007 0.73697 0.73974 0.74093 0.74597 0.74964 0.75873 0.76135 0.76445 0.77075 0.77317 0.77673 0.78305 0.78743 0.79944 0.80103 0.80902 0.81343 0.82302 0.82981 0.83308 0.83586 0.84439 0.84529 0.85425 0.85905 0.86267 0.86816 0.87397 0.87972 0.88431 0.89075 0.89377 0.90366 0.91402 0.91786 0.92133 0.92764 0.93728 0.94222 0.94641 0.95393 0.95683 0.96264 0.97643 0.98288 0.99088 1.00275 1.00819 1.01377 1.02171 1.02696 1.03035 1.03442 1.03971 1.05104 1.05352 1.05730 1.06360 1.06935 1.07467 1.08190 1.09105 1.09618 1.10249 1.11029 1.11340 1.11962 1.12198 1.13304 1.13825 1.14695 1.15056 1.16775 1.17008 1.18955 1.19838 1.20212 1.20903 1.22002 1.23149 1.23766 1.24692 1.25441 1.26305 1.27624 1.28683 1.30414 1.30557 1.31443 1.32957 1.33997 1.34304 1.35425 1.36291 1.37665 1.38635 1.39595 1.41185 1.42215 1.43014 1.44789 1.45527 1.47959 1.48479 1.48841 1.49557 1.49883 1.50981 1.51139 1.52115 1.52266 1.52862 1.53487 1.54904 1.55039 1.55529 1.56410 1.57319 1.58087 1.58469 1.59121 1.59481 1.60004 1.60995 1.61211 1.61517 1.62339 1.63423 1.63991 1.64165 1.65097 1.65855 1.66875 1.66901 1.67659 1.69475 1.70024 1.71078 1.71867 1.72604 1.73150 1.73739 1.74778 1.75391 1.75836 1.76913 1.77746 1.78452 1.78879 1.79522 1.80033 1.80279 1.81567 1.82819 1.83361 1.83933 1.84792 1.85609 1.85983 1.88179 1.88587 1.89184 1.90369 1.91027 1.91248 1.92343 1.92796 1.93286 1.93636 1.93691 1.94627 1.95472 1.96148 1.97196 1.97706 1.98818 1.99000 1.99538 1.99924 2.01324 2.01810 2.03614 2.04477 2.05111 2.06250 2.06543 2.07064 2.08508 2.08985 2.09482 2.10944 2.11717 2.13122 2.14108 2.14227 2.16823 2.18001 2.19638 2.21131 2.21322 2.22714 2.24940 2.25109 2.25926 2.27497 2.27793 2.29163 2.29496 2.30509 2.32243 2.34275 2.38494 2.38887 2.39594 2.39999 2.42300 2.43179 2.44353 2.44701 2.46123 2.46721 2.48115 2.50087 2.51636 2.53362 2.53921 2.54423 2.54741 2.55021 2.55542 2.56290 2.56526 2.57404 2.60617 2.61434 2.62542 2.63656 2.64677 2.66520 2.66755 2.68102 2.68245 2.69301 2.70028 2.70482 2.71340 2.72070 2.72331 2.73731 2.74344 2.74899 2.75152 2.76337 2.76689 2.77578 2.79088 2.79167 2.80227 2.80621 2.81038 2.82120 2.82457 2.83419 2.83913 2.84695 2.86116 2.86702 2.87294 2.87807 2.89160 2.89658 2.89761 2.90966 2.91987 2.92486 2.93241 2.94162 2.94883 2.95744 2.97500 2.98073 2.98338 3.01300 3.02357 3.05816 3.06325 3.07264 3.07589 3.09672 3.09961 3.10783 3.13926 3.14563 3.16062 3.17376 3.18232 3.19770 3.20430 3.22545 3.22865 3.24416 3.26128 3.26376 3.32071 3.33600 3.36642 3.37100 3.37480 3.38578 3.40778 3.41559 3.43691 3.45295 3.49375 3.51648 3.52868 3.54235 3.57185 3.59014 3.59575 3.62395 3.64956 3.71383 3.75287 3.77216 3.79945 3.81033 3.81946 3.83547 3.87318 3.90451 3.91674 3.95218 3.96015 3.97906 4.00056 4.03471 4.04307 4.06640 4.08559 4.10149 4.10913 4.13519 4.14877 4.17564 4.18352 4.19144 4.19517 4.24296 4.31076 4.34191 4.58956 4.69130 4.84591 4.85139 4.96389 5.11529 5.15261 5.16182 5.17305 5.17826 5.27350 5.34344 5.42856 5.47039 5.47256 5.61580 5.85231 5.87600 5.91761 9.77806 23.58626 23.63757 23.80845 23.87782 23.89860 23.92716 23.93554 23.95597 23.96353 23.97120 23.97812 23.98540 24.03972 24.07068 24.08810 24.10010 24.17577 24.18456 24.19109 25.83743 26.12173 26.61238 35.55369 35.57850 35.63458 49.94540 49.95346 49.98111 50.06202 215.76990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.364197 -0.066407 0.020736 -0.020405 -0.301696 -0.120633 0.233756 0.138712 0.377366 -0.501372 -0.718303 0.152987 0.260385 -0.228722 0.040515 -0.344009 -0.254407 0.031376 -0.338587 -0.153148 -0.381738 -0.302072 -0.608014 -0.879694 0.808454 -0.278838 -0.177726 0.214271 0.199849 0.158012 0.166434 0.165448 0.165944 0.177461 0.165282 0.165075 0.200455 0.181507 0.180510 0.191508 0.180995 0.182908 0.179355 0.188429 0.183848 -0.00000 -1.4077 -2.0445 0.3024 2.5006 -152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154 2.1325 7.2335 -9.3660 17.8960 17.4585 3.0154 -223.7190 -39.3452 -6.8233 3.2056 28.6904 15.8198 9.7992 -8.7584 22.8673 36.8785 -11100.2795 -2404.9165 -1230.2416 328.1383 219.2924 73.9987 107.0788 93.3297 -30.7646 -2270.1353 -2145.4573 -567.3081 -67.7902 6.7103 -26.3315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction pyraclostrobin CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5506439 RMSD=3.876e-09 Dipole=0.4455666,0.6481903,-0.5909288 Quadrupole=5.2161136,-6.9748409,1.7587274,-1.169189,-16.3766075,-9.0256566 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.0152598586 -1.3333292637 -1.8600494397 0 2.3880015642 -1.296205911 1.6185361136 0 1.2149554649 0.4143891405 -1.8361235433 0 -0.560703468 1.5920791591 -0.4048267341 0 0.941149186 2.203426326 1.1862857445 0 -1.0443053705 -1.2200559133 1.414795433 0 1.6150015761 1.1161517226 -0.6932337053 0 0.1752169169 -1.3934373782 0.8167053226 0 3.6710489305 -0.0358948461 -0.0006783114 0 3.0171188873 1.1343622813 -0.4167471015 0 2.9199102714 -1.3151598318 0.2597482606 0 5.0503347221 0.019957668 0.2116055168 0 3.720369552 2.3229644782 -0.6025029458 0 1.0526272411 -1.2101397707 1.7876207197 0 -2.2250338224 -1.2721374595 0.6407001693 0 5.7595509553 1.2071809577 0.0319966027 0 5.0934194217 2.3633777737 -0.3692335364 0 -0.9101605881 -0.9352825376 2.7438953288 0 0.4333955253 -0.9249896175 3.0303403895 0 -3.4691329923 -1.4307531723 1.2587371905 0 -2.1474338659 -1.14738124 -0.7499573902 0 0.6703751874 1.6773465813 0.1164501178 0 -4.6314670215 -1.4429617495 0.4942669354 0 -3.3072248463 -1.1727827253 -1.5166335175 0 -4.539611895 -1.3139674086 -0.8873527031 0 1.2481271103 1.2632374051 -3.0029489713 0 -1.6242488786 2.1374135688 0.4070064118 0 2.1123323576 -1.470195703 -0.4515383015 0 3.5972606181 -2.1681033073 0.2206099045 0 5.5699708348 -0.8770311466 0.5314215607 0 3.1832727292 3.2076302495 -0.923902165 0 6.8294023333 1.2282349264 0.207263653 0 5.6385019842 3.2898539835 -0.5098018913 0 -1.7609257027 -0.735972871 3.3746139903 0 0.9112051209 -0.7181120923 3.9736687504 0 -3.5448406105 -1.5545698613 2.3312844872 0 -1.186377475 -1.0085047391 -1.2234762286 0 -5.5941765083 -1.5645926495 0.9743211235 0 -3.2468861398 -1.0708981802 -2.5929372135 0 0.9190784209 0.6247436935 -3.8238046627 0 0.561102917 2.1045097207 -2.8819694055 0 2.2642194064 1.6195650039 -3.1935403476 0 -1.6420092537 1.6607694402 1.3872541903 0 -2.5393297961 1.917135983 -0.1382483277 0 -1.4993299175 3.215834845 0.5196093303 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0153,-1.3333,-1.86;2.388,-1.2962,1.6185;1.215,.4144,-1.8361;-.5607,1.5921,-.4048;.9411,2.2034,1.1863;-1.0443,-1.2201,1.4148;1.615,1.1162,-.6932;.1752,-1.3934,.8167;3.671,-.0359,-.0007;3.0171,1.1344,-.4167;2.9199,-1.3152,.2597;5.0503,.02,.2116;3.7204,2.323,-.6025;1.0526,-1.2101,1.7876;-2.225,-1.2721,.6407;5.7596,1.2072,.032;5.0934,2.3634,-.3692;-.9102,-.9353,2.7439;.4334,-.925,3.0303;-3.4691,-1.4308,1.2587;-2.1474,-1.1474,-.75;.6704,1.6773,.1164;-4.6315,-1.443,.4943;-3.3072,-1.1728,-1.5166;-4.5396,-1.314,-.8874;1.2481,1.2632,-3.0029;-1.6242,2.1374,.407;2.1123,-1.4702,-.4515;3.5973,-2.1681,.2206;5.57,-.877,.5314;3.1833,3.2076,-.9239;6.8294,1.2282,.2073;5.6385,3.2899,-.5098;-1.7609,-.736,3.3746;.9112,-.7181,3.9737;-3.5448,-1.5546,2.3313;-1.1864,-1.0085,-1.2235;-5.5942,-1.5646,.9743;-3.2469,-1.0709,-2.5929;.9191,.6247,-3.8238;.5611,2.1045,-2.882;2.2642,1.6196,-3.1935;-1.642,1.6608,1.3873;-2.5393,1.9171,-.1382;-1.4993,3.2158,.5196; 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 pyraclostrobin CONF54 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2692.5915493638 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554408864 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.094874 0.000000 7.438488 4.029497 0.000000 6.358292 4.596852 2.566813 0.000000 8.377376 3.811515 3.522866 2.271771 0.000000 5.953808 3.439192 4.283006 3.384228 3.964149 0.000000 8.098290 3.429472 1.399537 2.245747 2.273508 4.119899 0.000000 6.744674 2.355590 3.374432 3.308629 3.696034 1.369309 3.263577 0.000000 9.948124 2.420010 3.099034 4.552072 3.725023 5.063632 2.456456 3.838213 0.000000 9.473990 3.232001 2.404326 3.607001 2.832360 5.039147 1.429234 3.998448 1.403652 0.000000 9.183199 1.459312 3.207942 4.583489 4.141789 4.130155 2.919287 2.801726 1.506171 2.543080 0.000000 11.338894 3.286299 4.365651 5.859633 4.754255 6.334819 3.717780 5.111810 1.396644 2.402226 2.514670 0.000000 10.475323 4.450462 3.382540 4.347511 3.307283 6.270934 2.428416 5.328593 2.434922 1.393500 3.823632 2.781262 0.000000 7.954603 1.348785 3.974540 3.906673 3.467919 2.129841 3.447105 1.321410 3.381271 3.770299 2.414988 4.469746 5.031140 0.000000 4.541289 4.715595 4.562078 3.473738 4.733067 1.412818 4.714783 2.409750 6.058338 5.864265 5.159208 7.401663 7.058196 3.473087 0.000000 12.193449 4.489031 4.977122 6.347013 5.053898 7.355003 4.208507 6.209973 2.430668 2.779857 3.804949 1.394542 2.409528 5.575014 8.382788 0.000000 11.802158 4.966192 4.581791 5.706599 4.436955 7.327716 3.709439 6.301494 2.813446 2.413247 4.318727 2.414715 1.393310 5.809479 8.233875 1.393380 0.000000 6.885985 3.503509 5.226309 4.052669 3.962952 1.365869 4.732725 2.258763 5.415631 5.449460 4.580910 6.546181 6.576957 2.200578 2.503157 7.511964 7.524341 0.000000 8.103568 2.439565 5.107567 4.373127 3.666788 2.209219 4.407659 2.277340 4.523269 4.774827 3.743150 5.491295 5.878006 1.417431 3.591398 6.473341 6.639750 1.373790 0.000000 4.027292 5.869717 5.909602 4.512640 5.715164 2.438962 6.012099 3.671249 7.383357 7.173460 6.467706 8.705307 8.321271 4.557928 1.398181 9.676373 9.505947 2.999921 4.315565 0.000000 4.028270 5.118797 3.863230 3.184568 4.951393 2.430705 4.391209 2.812416 5.970893 5.655969 5.169684 7.354941 6.818809 4.084560 1.398397 8.287088 8.056074 3.712524 4.582662 2.421165 0.000000 7.593974 3.748135 2.388341 1.339610 1.222549 3.608431 1.364861 3.188299 3.457305 2.467050 3.746470 4.684019 3.199403 3.358051 4.166256 5.111546 4.502205 4.028324 3.913958 5.301003 4.082866 0.000000 2.733077 7.110447 6.562098 5.156642 6.695453 3.710093 6.854020 4.817741 8.435436 8.122402 7.556099 9.795781 9.227041 5.834029 2.416929 10.733602 10.478896 4.377978 5.687952 1.391253 2.793901 6.163489 0.000000 2.734440 6.502317 4.803260 4.052648 6.062445 3.703554 5.490494 4.197685 7.230971 6.821290 6.477115 8.617322 7.902086 5.470631 2.415595 9.500995 9.186500 4.894326 5.893099 2.792033 1.390522 5.158634 2.422877 0.000000 1.767498 7.366928 6.082962 4.950722 6.834528 4.186391 6.619851 5.013955 8.356711 7.957384 7.547206 9.744442 9.029712 6.199952 2.773800 10.643033 10.324079 5.148037 6.342746 2.401097 2.401904 6.090940 1.390665 1.390937 0.000000 7.797767 5.404460 1.443304 3.182804 4.304402 5.562235 2.343292 4.774811 4.070863 3.135982 4.481984 5.131850 3.605155 5.394940 5.636236 5.437553 4.788845 6.520576 6.469367 6.904498 4.734648 3.199365 7.356878 5.375366 6.679495 0.000000 6.038756 5.418090 4.007683 1.444850 2.681958 3.553108 3.570189 3.984073 5.738437 4.819437 5.708882 7.005131 5.442287 4.503096 3.469956 7.451608 6.766142 3.925867 4.527040 4.106197 3.521671 2.358259 4.676544 4.182128 4.699653 4.543404 0.000000 8.249872 2.095584 2.504800 4.065074 4.189229 3.675613 2.644796 2.316625 2.165662 2.757457 1.087266 3.360383 4.122698 2.490871 4.477160 4.550204 4.856948 4.430845 3.903788 5.837752 4.282391 3.508400 6.809855 5.531228 6.668036 3.837734 5.264407 0.000000 9.870488 2.043700 4.071216 5.640816 5.205548 4.885592 3.943449 3.558907 2.144930 3.413073 1.089884 2.626617 4.567533 3.138212 5.905789 4.012931 4.808402 5.310712 4.410211 7.180203 5.914845 4.833735 8.265148 7.188922 8.256260 5.261545 6.770257 1.773096 0.000000 11.838282 3.388577 5.122421 6.675195 5.598576 6.681816 4.595034 5.426917 2.143955 3.385525 2.699738 1.084847 3.866107 4.700573 7.805777 2.151582 3.396841 6.847667 5.712381 9.085207 7.827730 5.541036 10.217191 9.115185 10.217999 5.979202 7.801228 3.643257 2.378036 0.000000 10.300956 5.232685 3.536752 4.110572 3.238586 6.553345 2.624303 5.766102 3.407451 2.140853 4.682523 3.864784 1.083699 5.604346 7.194865 3.398934 2.160805 6.882780 6.346369 8.398394 6.885696 3.120698 9.203769 7.852764 8.949253 3.442076 5.101857 4.822043 5.511788 4.949622 0.000000 13.259741 5.300050 6.029908 7.424332 6.048224 8.333519 5.292772 7.177936 3.408293 3.864157 4.664305 2.150589 3.394148 6.466400 9.403326 1.084317 2.152797 8.427108 7.315398 10.688108 9.335064 6.176048 11.771541 10.558784 11.701088 6.438736 8.504747 5.474148 4.688500 2.474549 4.300210 0.000000 12.609804 6.010617 5.440146 6.428344 5.110984 8.288744 4.576809 7.317125 3.897523 3.395063 5.402694 3.399793 2.150047 6.823367 9.163548 2.155394 1.084081 8.445313 7.575662 10.409653 8.964794 5.260671 11.352531 10.047630 11.177286 5.440436 7.410547 5.924132 5.872773 4.295553 2.491263 2.486504 0.000000 6.771846 4.539963 6.109909 4.598318 4.553027 2.142141 5.601307 3.274722 6.433433 6.379834 5.652263 7.547802 7.430959 3.264883 2.824386 8.456152 8.402643 1.077651 2.229192 2.806711 4.163020 4.727681 4.127498 5.148412 5.120501 7.329703 4.133004 5.493692 6.380353 7.864203 7.646852 9.363971 9.276179 0.000000 9.076711 2.839326 5.926931 5.164758 4.038043 3.259417 5.063579 3.311217 4.886470 5.209826 4.264337 5.641831 6.170972 2.245194 4.609948 6.538348 6.771063 2.208366 1.077483 5.202506 5.643774 4.546906 6.584289 6.938681 7.327754 7.260335 5.225288 4.646589 4.837646 5.794689 6.675324 7.280050 7.649355 2.738516 0.000000 4.870236 5.981085 6.625688 5.127649 5.963025 2.684125 6.550148 4.019794 7.733918 7.605350 6.792760 8.991619 8.742177 4.642296 2.163269 9.974252 9.862183 2.737755 4.087960 1.082322 3.407726 5.754895 2.137252 3.874106 3.377438 7.704974 4.585004 6.305143 7.472682 9.315490 8.862409 10.948990 10.764478 2.222834 4.822181 0.000000 4.881479 4.575586 2.857685 2.797265 4.544208 2.650550 3.555706 2.482832 5.102528 4.786656 4.376710 6.481803 5.963259 3.757726 2.150224 7.398067 7.178800 3.977649 4.552537 3.398625 1.080341 3.529409 3.874021 2.147306 3.383854 3.775467 3.570295 3.419142 5.129644 6.981776 6.079423 8.444095 8.097172 4.641854 5.611996 4.300798 0.000000 2.874796 8.012628 7.627532 6.099383 7.546746 4.584108 7.870157 5.774083 9.440972 9.130927 8.547661 10.788798 10.215686 6.705751 3.398228 11.725094 11.465548 5.046526 6.400620 2.148166 3.876498 7.105682 1.082615 3.404191 2.154240 8.404310 5.457749 7.837874 9.242014 11.194065 10.169611 12.756707 12.326449 4.598024 7.213363 2.457891 4.956636 0.000000 2.875741 7.038411 4.763074 4.369766 6.522528 4.575536 5.659506 4.841537 7.459817 6.988329 6.799033 8.826058 8.001424 6.139584 3.397218 9.653799 9.289769 5.827560 6.722129 3.874827 2.147375 5.498960 3.403869 1.082798 2.153890 5.081480 4.682508 5.785002 7.480792 9.356077 7.901799 10.707882 10.114630 6.158890 7.780392 4.956882 2.474876 4.298702 0.000000 7.468295 5.955406 2.020561 3.849013 5.252974 5.890763 3.244421 5.114755 4.756688 4.033550 4.943881 5.806684 4.594341 5.905313 5.780606 6.215835 5.690521 6.993889 7.043924 7.022371 4.689612 4.086005 7.330055 5.139628 6.494509 1.090757 5.162988 4.145456 5.597316 6.546306 4.495255 7.179529 6.352825 7.800718 7.912264 7.909558 3.723191 8.380793 4.663207 0.000000 7.490768 5.929332 2.092325 2.767177 4.087165 5.665003 2.622617 5.105364 4.749204 3.612551 5.208503 5.836845 3.901878 5.747484 5.619031 6.026629 5.188713 6.561654 6.644515 6.773945 4.738823 3.030665 7.137668 5.250595 6.456142 1.092876 3.948950 4.592584 6.090934 6.754967 3.453502 7.042925 5.728194 7.252930 7.422233 7.577971 3.936387 8.137614 4.966642 1.790226 0.000000 8.890869 5.627888 2.096660 3.969618 4.612406 6.344016 2.631813 5.433616 3.861876 2.917681 4.579055 4.681474 3.054279 5.855523 6.573944 4.774044 4.066244 7.201186 6.968742 7.873916 5.752371 3.674196 8.398183 6.453698 7.759912 1.093498 5.324687 4.133796 5.270660 5.571026 2.918539 5.706093 4.623646 8.055495 7.659260 8.622297 4.763877 9.447979 6.162110 1.787822 1.798014 0.000000 6.215700 5.003817 4.483958 2.094157 2.647182 2.942306 3.902968 3.599447 5.747488 5.023843 5.562242 6.990127 5.757842 3.957711 3.082078 7.538273 6.996064 3.019199 3.700431 3.593384 3.564946 2.638625 4.400844 4.385718 4.734870 5.271129 1.090133 5.222948 6.593275 7.693214 5.569342 8.564127 7.697960 3.115785 4.343676 3.853617 3.761454 5.117920 5.087196 5.898106 4.824612 6.020299 0.000000 5.060851 6.139255 4.385851 2.022792 3.734981 3.806444 4.267090 4.386410 6.511686 5.618222 6.356842 7.831008 6.289997 5.137215 3.298031 8.330933 7.649271 4.370038 5.191794 3.744925 3.149450 3.228711 4.008412 3.469468 3.873282 4.793634 1.087749 5.762823 7.380766 8.603289 5.918683 9.400378 8.300563 4.470470 5.979848 4.377486 3.401114 4.763647 3.931219 5.216722 4.144369 5.700653 1.788314 0.000000 6.837492 6.056195 4.556854 2.090977 2.724953 4.548135 3.946988 4.913020 6.130030 5.060395 6.334597 7.294286 5.413097 5.263990 4.547879 7.547437 6.706793 4.746193 5.213984 5.100707 4.590152 2.690187 5.613850 5.164759 5.634001 4.875405 1.091456 5.995508 7.419665 8.168642 4.900057 8.568308 7.212060 4.882240 5.763432 5.497549 4.580538 6.310865 5.578349 5.606041 4.129306 5.522668 1.786447 1.789133 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.281,-1.3757,-.5702;-2.0728,2.2123,-.8055;-1.1431,-1.7075,-.8926;.1898,-1.2227,1.2468;-1.5151,-.0633,2.2008;1.239,1.7402,-.0075;-1.7768,-1.0607,.1746;.1414,1.41,-.7566;-3.5225,.2779,-.9184;-3.1543,-.728,-.0113;-2.4956,1.1007,-1.6512;-4.8832,.5347,-1.1009;-4.1171,-1.4441,.6972;-.8142,2.212,-.3208;2.4426,1.0163,-.1599;-5.8518,-.175,-.3919;-5.4692,-1.1619,.5143;.9539,2.7402,.8781;-.3656,3.0811,.7052;3.6451,1.5322,.3327;2.4254,-.2306,-.7927;-1.0546,-.728,1.2839;4.8205,.7974,.2136;3.6016,-.9604,-.9245;4.7878,-.4429,-.4146;-1.3113,-3.1382,-.8044;1.0308,-.889,2.3733;-1.6312,.5115,-1.9472;-2.9362,1.5563,-2.5379;-5.1833,1.3078,-1.8003;-3.797,-2.2136,1.3898;-6.9024,.0447,-.5463;-6.2171,-1.7167,1.0695;1.6866,3.1128,1.575;-.939,3.8172,1.244;3.6806,2.5068,.802;1.4921,-.6342,-1.1579;5.7506,1.1975,.5966;3.5867,-1.9281,-1.41;-.7825,-3.5368,-1.6711;-.8637,-3.5186,.1172;-2.3698,-3.4075,-.8587;1.1037,.1923,2.491;2.0047,-1.3109,2.1356;.6352,-1.3371,3.2866; 0.3848310 0.1037894 0.0938083 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= 710 RedAO= T EigKep= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55064388367 -1660.55064388 1 1.654592841025e+03 -9.280656769493e+03 3.272974523912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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 4.2145 294.19 0.3545 0.000 101 102 0.69741 -1660.39576507 2 Singlet-A 4.3694 283.75 0.1330 0.000 101 103 0.64139 101 104 0.26429 3 Singlet-A 4.4933 275.93 0.1457 0.000 97 102 0.12770 101 103 -0.27671 101 104 0.61555 4 Singlet-A 4.7178 262.80 0.0080 0.000 101 105 0.68571 5 Singlet-A 4.9324 251.37 0.0787 0.000 95 102 0.11548 95 103 0.10835 99 102 -0.15152 99 103 -0.14871 100 102 0.51209 100 103 0.34093 6 Singlet-A 5.1204 242.14 0.0056 0.000 96 102 -0.14467 96 103 -0.15012 98 102 0.24641 98 103 0.25420 98 105 -0.10814 99 102 -0.15324 99 105 -0.16626 100 103 -0.14601 100 104 0.13135 100 105 0.43198 7 Singlet-A 5.2285 237.13 0.0165 0.000 99 102 -0.24668 100 102 -0.43831 100 103 0.46624 8 Singlet-A 5.3347 232.41 0.0025 0.000 101 106 0.61853 101 107 -0.28921 101 108 0.11570 9 Singlet-A 5.3728 230.76 0.0013 0.000 98 102 0.14009 99 102 0.57059 99 103 0.10313 100 103 0.30554 100 105 0.11864 10 Singlet-A 5.4309 228.30 0.0499 0.000 97 102 -0.21607 97 103 0.11193 99 102 -0.13648 99 103 0.35953 99 104 0.21919 100 102 0.10261 100 104 0.41700 PT46151.300S Tue Oct 8 18:52:39 2024 -101.55821 -19.18212 -19.17175 -19.16170 -19.10866 -14.40204 -14.39817 -14.32954 -10.33298 -10.25738 -10.24000 -10.23384 -10.22923 -10.22685 -10.21843 -10.21467 -10.21439 -10.19543 -10.19232 -10.19083 -10.19050 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13490 -1.09124 -1.08590 -1.05011 -1.02723 -0.90903 -0.90216 -0.87013 -0.85885 -0.82383 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72367 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57979 -0.56841 -0.55743 -0.55619 -0.53769 -0.51880 -0.51344 -0.50140 -0.49210 -0.48613 -0.48326 -0.47657 -0.46892 -0.45865 -0.45549 -0.45308 -0.44833 -0.44592 -0.43890 -0.43709 -0.43453 -0.43298 -0.41188 -0.41009 -0.40107 -0.39117 -0.38811 -0.38101 -0.37739 -0.36998 -0.36805 -0.36399 -0.35765 -0.35244 -0.33421 -0.32277 -0.31715 -0.31360 -0.30709 -0.29256 -0.27925 -0.27467 -0.27346 -0.26626 -0.26118 -0.25232 -0.21835 -0.04266 -0.03715 -0.02893 -0.02588 0.00259 0.00717 0.01040 0.01551 0.01687 0.01974 0.02349 0.02993 0.03284 0.03499 0.03856 0.03969 0.04372 0.04598 0.05163 0.05539 0.05605 0.06141 0.06163 0.06557 0.06942 0.07198 0.07492 0.07757 0.07996 0.08674 0.08979 0.09233 0.09462 0.09798 0.09923 0.10288 0.10764 0.11216 0.11395 0.11714 0.11807 0.11974 0.12388 0.12955 0.13102 0.13189 0.13681 0.13752 0.13974 0.14383 0.14578 0.14710 0.15060 0.15419 0.15823 0.15972 0.16088 0.16513 0.16987 0.17075 0.17418 0.17605 0.17761 0.18005 0.18316 0.18458 0.18711 0.19105 0.19288 0.19398 0.19746 0.20071 0.20234 0.20303 0.20842 0.20911 0.21204 0.21365 0.21544 0.21823 0.22043 0.22309 0.22415 0.22619 0.22817 0.22899 0.23187 0.23297 0.23805 0.24080 0.24256 0.24463 0.25064 0.25198 0.25316 0.25786 0.25877 0.26022 0.26152 0.26576 0.26821 0.27238 0.27554 0.27967 0.28076 0.28689 0.28917 0.29144 0.29215 0.29444 0.29963 0.30301 0.31089 0.31197 0.31249 0.31534 0.31914 0.32160 0.32541 0.32775 0.33355 0.33492 0.34143 0.34380 0.34426 0.34866 0.35139 0.35407 0.35875 0.36093 0.36372 0.36727 0.37137 0.37342 0.37954 0.38334 0.38789 0.39530 0.39756 0.40593 0.40828 0.41242 0.42093 0.42626 0.43192 0.43898 0.44231 0.44860 0.44992 0.45609 0.46290 0.46641 0.48024 0.48971 0.49244 0.49593 0.49988 0.50155 0.50983 0.51225 0.51495 0.51676 0.52771 0.53100 0.53700 0.54327 0.54814 0.55111 0.55592 0.55768 0.56450 0.57069 0.57427 0.57642 0.58142 0.58576 0.58785 0.59487 0.59877 0.60482 0.61490 0.61752 0.62505 0.62991 0.63520 0.63986 0.64730 0.65003 0.65365 0.66503 0.67004 0.67093 0.67790 0.68539 0.68721 0.69175 0.69393 0.69595 0.70467 0.70934 0.71382 0.71541 0.72077 0.72495 0.73007 0.73697 0.73974 0.74093 0.74597 0.74964 0.75873 0.76135 0.76445 0.77075 0.77317 0.77673 0.78305 0.78743 0.79944 0.80103 0.80902 0.81343 0.82302 0.82981 0.83308 0.83586 0.84439 0.84529 0.85425 0.85905 0.86267 0.86816 0.87397 0.87972 0.88431 0.89075 0.89377 0.90366 0.91402 0.91786 0.92133 0.92764 0.93728 0.94222 0.94641 0.95393 0.95683 0.96264 0.97643 0.98288 0.99088 1.00275 1.00819 1.01377 1.02171 1.02696 1.03035 1.03442 1.03971 1.05104 1.05352 1.05730 1.06360 1.06935 1.07467 1.08190 1.09105 1.09618 1.10249 1.11029 1.11340 1.11962 1.12198 1.13304 1.13825 1.14695 1.15056 1.16775 1.17008 1.18955 1.19838 1.20212 1.20903 1.22002 1.23149 1.23766 1.24692 1.25441 1.26305 1.27624 1.28683 1.30414 1.30557 1.31443 1.32957 1.33997 1.34304 1.35425 1.36291 1.37665 1.38635 1.39595 1.41185 1.42215 1.43014 1.44789 1.45527 1.47959 1.48479 1.48841 1.49557 1.49883 1.50981 1.51139 1.52115 1.52266 1.52862 1.53487 1.54904 1.55039 1.55529 1.56410 1.57319 1.58087 1.58469 1.59121 1.59481 1.60004 1.60995 1.61211 1.61517 1.62339 1.63423 1.63991 1.64165 1.65097 1.65855 1.66875 1.66901 1.67659 1.69475 1.70024 1.71078 1.71867 1.72604 1.73150 1.73739 1.74778 1.75391 1.75836 1.76913 1.77746 1.78452 1.78879 1.79522 1.80033 1.80279 1.81567 1.82819 1.83361 1.83933 1.84792 1.85609 1.85983 1.88179 1.88587 1.89184 1.90369 1.91027 1.91248 1.92343 1.92796 1.93286 1.93636 1.93691 1.94627 1.95472 1.96148 1.97196 1.97706 1.98818 1.99000 1.99538 1.99924 2.01324 2.01810 2.03614 2.04477 2.05111 2.06250 2.06543 2.07064 2.08508 2.08985 2.09482 2.10944 2.11717 2.13122 2.14108 2.14227 2.16823 2.18001 2.19638 2.21131 2.21322 2.22714 2.24940 2.25109 2.25926 2.27497 2.27793 2.29163 2.29496 2.30509 2.32243 2.34275 2.38494 2.38887 2.39594 2.39999 2.42300 2.43179 2.44353 2.44701 2.46123 2.46721 2.48115 2.50087 2.51636 2.53362 2.53921 2.54423 2.54741 2.55021 2.55542 2.56290 2.56526 2.57404 2.60617 2.61434 2.62542 2.63656 2.64677 2.66520 2.66755 2.68102 2.68245 2.69301 2.70028 2.70482 2.71340 2.72070 2.72331 2.73731 2.74344 2.74899 2.75152 2.76337 2.76689 2.77578 2.79088 2.79167 2.80227 2.80621 2.81038 2.82120 2.82457 2.83419 2.83913 2.84695 2.86116 2.86702 2.87294 2.87807 2.89160 2.89658 2.89761 2.90966 2.91987 2.92486 2.93241 2.94162 2.94883 2.95744 2.97500 2.98073 2.98338 3.01300 3.02357 3.05816 3.06325 3.07264 3.07589 3.09672 3.09961 3.10783 3.13926 3.14563 3.16062 3.17376 3.18232 3.19770 3.20430 3.22545 3.22865 3.24416 3.26128 3.26376 3.32071 3.33600 3.36642 3.37100 3.37480 3.38578 3.40778 3.41559 3.43691 3.45295 3.49375 3.51648 3.52868 3.54235 3.57185 3.59014 3.59575 3.62395 3.64956 3.71383 3.75287 3.77216 3.79945 3.81033 3.81946 3.83547 3.87318 3.90451 3.91674 3.95218 3.96015 3.97906 4.00056 4.03471 4.04307 4.06640 4.08559 4.10149 4.10913 4.13519 4.14877 4.17564 4.18352 4.19144 4.19517 4.24296 4.31076 4.34191 4.58956 4.69130 4.84591 4.85139 4.96389 5.11529 5.15261 5.16182 5.17305 5.17826 5.27350 5.34344 5.42856 5.47039 5.47256 5.61580 5.85231 5.87600 5.91761 9.77806 23.58626 23.63757 23.80845 23.87782 23.89860 23.92716 23.93554 23.95597 23.96353 23.97120 23.97812 23.98540 24.03972 24.07068 24.08810 24.10010 24.17577 24.18456 24.19109 25.83743 26.12173 26.61238 35.55369 35.57850 35.63458 49.94540 49.95346 49.98111 50.06202 215.76990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.364197 -0.066407 0.020736 -0.020405 -0.301696 -0.120633 0.233756 0.138712 0.377365 -0.501372 -0.718303 0.152987 0.260385 -0.228722 0.040515 -0.344009 -0.254407 0.031376 -0.338587 -0.153148 -0.381738 -0.302072 -0.608014 -0.879694 0.808454 -0.278838 -0.177726 0.214271 0.199849 0.158012 0.166434 0.165448 0.165944 0.177461 0.165282 0.165075 0.200455 0.181507 0.180510 0.191508 0.180995 0.182908 0.179355 0.188429 0.183848 -0.00000 -1.4077 -2.0445 0.3024 2.5006 -152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154 2.1325 7.2335 -9.3660 17.8960 17.4585 3.0154 -223.7190 -39.3452 -6.8233 3.2056 28.6904 15.8198 9.7992 -8.7584 22.8673 36.8785 -11100.2795 -2404.9165 -1230.2416 328.1383 219.2924 73.9987 107.0788 93.3297 -30.7646 -2270.1353 -2145.4573 -567.3081 -67.7902 6.7103 -26.3315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5506439 RMSD=4.817e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.0152598586 -1.3333292637 -1.8600494397 0 2.3880015642 -1.296205911 1.6185361136 0 1.2149554649 0.4143891405 -1.8361235433 0 -0.560703468 1.5920791591 -0.4048267341 0 0.941149186 2.203426326 1.1862857445 0 -1.0443053705 -1.2200559133 1.414795433 0 1.6150015761 1.1161517226 -0.6932337053 0 0.1752169169 -1.3934373782 0.8167053226 0 3.6710489305 -0.0358948461 -0.0006783114 0 3.0171188873 1.1343622813 -0.4167471015 0 2.9199102714 -1.3151598318 0.2597482606 0 5.0503347221 0.019957668 0.2116055168 0 3.720369552 2.3229644782 -0.6025029458 0 1.0526272411 -1.2101397707 1.7876207197 0 -2.2250338224 -1.2721374595 0.6407001693 0 5.7595509553 1.2071809577 0.0319966027 0 5.0934194217 2.3633777737 -0.3692335364 0 -0.9101605881 -0.9352825376 2.7438953288 0 0.4333955253 -0.9249896175 3.0303403895 0 -3.4691329923 -1.4307531723 1.2587371905 0 -2.1474338659 -1.14738124 -0.7499573902 0 0.6703751874 1.6773465813 0.1164501178 0 -4.6314670215 -1.4429617495 0.4942669354 0 -3.3072248463 -1.1727827253 -1.5166335175 0 -4.539611895 -1.3139674086 -0.8873527031 0 1.2481271103 1.2632374051 -3.0029489713 0 -1.6242488786 2.1374135688 0.4070064118 0 2.1123323576 -1.470195703 -0.4515383015 0 3.5972606181 -2.1681033073 0.2206099045 0 5.5699708348 -0.8770311466 0.5314215607 0 3.1832727292 3.2076302495 -0.923902165 0 6.8294023333 1.2282349264 0.207263653 0 5.6385019842 3.2898539835 -0.5098018913 0 -1.7609257027 -0.735972871 3.3746139903 0 0.9112051209 -0.7181120923 3.9736687504 0 -3.5448406105 -1.5545698613 2.3312844872 0 -1.186377475 -1.0085047391 -1.2234762286 0 -5.5941765083 -1.5645926495 0.9743211235 0 -3.2468861398 -1.0708981802 -2.5929372135 0 0.9190784209 0.6247436935 -3.8238046627 0 0.561102917 2.1045097207 -2.8819694055 0 2.2642194064 1.6195650039 -3.1935403476 0 -1.6420092537 1.6607694402 1.3872541903 0 -2.5393297961 1.917135983 -0.1382483277 0 -1.4993299175 3.215834845 0.5196093303 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0153,-1.3333,-1.86;2.388,-1.2962,1.6185;1.215,.4144,-1.8361;-.5607,1.5921,-.4048;.9411,2.2034,1.1863;-1.0443,-1.2201,1.4148;1.615,1.1162,-.6932;.1752,-1.3934,.8167;3.671,-.0359,-.0007;3.0171,1.1344,-.4167;2.9199,-1.3152,.2597;5.0503,.02,.2116;3.7204,2.323,-.6025;1.0526,-1.2101,1.7876;-2.225,-1.2721,.6407;5.7596,1.2072,.032;5.0934,2.3634,-.3692;-.9102,-.9353,2.7439;.4334,-.925,3.0303;-3.4691,-1.4308,1.2587;-2.1474,-1.1474,-.75;.6704,1.6773,.1164;-4.6315,-1.443,.4943;-3.3072,-1.1728,-1.5166;-4.5396,-1.314,-.8874;1.2481,1.2632,-3.0029;-1.6242,2.1374,.407;2.1123,-1.4702,-.4515;3.5973,-2.1681,.2206;5.57,-.877,.5314;3.1833,3.2076,-.9239;6.8294,1.2282,.2073;5.6385,3.2899,-.5098;-1.7609,-.736,3.3746;.9112,-.7181,3.9737;-3.5448,-1.5546,2.3313;-1.1864,-1.0085,-1.2235;-5.5942,-1.5646,.9743;-3.2469,-1.0709,-2.5929;.9191,.6247,-3.8238;.5611,2.1045,-2.882;2.2642,1.6196,-3.1935;-1.642,1.6608,1.3873;-2.5393,1.9171,-.1382;-1.4993,3.2158,.5196; 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 pyraclostrobin CONF54 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1385 A 1223 A 1223 1781 1385 101 101 2692.5915493638 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554408864 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.094874 0.000000 7.438488 4.029497 0.000000 6.358292 4.596852 2.566813 0.000000 8.377376 3.811515 3.522866 2.271771 0.000000 5.953808 3.439192 4.283006 3.384228 3.964149 0.000000 8.098290 3.429472 1.399537 2.245747 2.273508 4.119899 0.000000 6.744674 2.355590 3.374432 3.308629 3.696034 1.369309 3.263577 0.000000 9.948124 2.420010 3.099034 4.552072 3.725023 5.063632 2.456456 3.838213 0.000000 9.473990 3.232001 2.404326 3.607001 2.832360 5.039147 1.429234 3.998448 1.403652 0.000000 9.183199 1.459312 3.207942 4.583489 4.141789 4.130155 2.919287 2.801726 1.506171 2.543080 0.000000 11.338894 3.286299 4.365651 5.859633 4.754255 6.334819 3.717780 5.111810 1.396644 2.402226 2.514670 0.000000 10.475323 4.450462 3.382540 4.347511 3.307283 6.270934 2.428416 5.328593 2.434922 1.393500 3.823632 2.781262 0.000000 7.954603 1.348785 3.974540 3.906673 3.467919 2.129841 3.447105 1.321410 3.381271 3.770299 2.414988 4.469746 5.031140 0.000000 4.541289 4.715595 4.562078 3.473738 4.733067 1.412818 4.714783 2.409750 6.058338 5.864265 5.159208 7.401663 7.058196 3.473087 0.000000 12.193449 4.489031 4.977122 6.347013 5.053898 7.355003 4.208507 6.209973 2.430668 2.779857 3.804949 1.394542 2.409528 5.575014 8.382788 0.000000 11.802158 4.966192 4.581791 5.706599 4.436955 7.327716 3.709439 6.301494 2.813446 2.413247 4.318727 2.414715 1.393310 5.809479 8.233875 1.393380 0.000000 6.885985 3.503509 5.226309 4.052669 3.962952 1.365869 4.732725 2.258763 5.415631 5.449460 4.580910 6.546181 6.576957 2.200578 2.503157 7.511964 7.524341 0.000000 8.103568 2.439565 5.107567 4.373127 3.666788 2.209219 4.407659 2.277340 4.523269 4.774827 3.743150 5.491295 5.878006 1.417431 3.591398 6.473341 6.639750 1.373790 0.000000 4.027292 5.869717 5.909602 4.512640 5.715164 2.438962 6.012099 3.671249 7.383357 7.173460 6.467706 8.705307 8.321271 4.557928 1.398181 9.676373 9.505947 2.999921 4.315565 0.000000 4.028270 5.118797 3.863230 3.184568 4.951393 2.430705 4.391209 2.812416 5.970893 5.655969 5.169684 7.354941 6.818809 4.084560 1.398397 8.287088 8.056074 3.712524 4.582662 2.421165 0.000000 7.593974 3.748135 2.388341 1.339610 1.222549 3.608431 1.364861 3.188299 3.457305 2.467050 3.746470 4.684019 3.199403 3.358051 4.166256 5.111546 4.502205 4.028324 3.913958 5.301003 4.082866 0.000000 2.733077 7.110447 6.562098 5.156642 6.695453 3.710093 6.854020 4.817741 8.435436 8.122402 7.556099 9.795781 9.227041 5.834029 2.416929 10.733602 10.478896 4.377978 5.687952 1.391253 2.793901 6.163489 0.000000 2.734440 6.502317 4.803260 4.052648 6.062445 3.703554 5.490494 4.197685 7.230971 6.821290 6.477115 8.617322 7.902086 5.470631 2.415595 9.500995 9.186500 4.894326 5.893099 2.792033 1.390522 5.158634 2.422877 0.000000 1.767498 7.366928 6.082962 4.950722 6.834528 4.186391 6.619851 5.013955 8.356711 7.957384 7.547206 9.744442 9.029712 6.199952 2.773800 10.643033 10.324079 5.148037 6.342746 2.401097 2.401904 6.090940 1.390665 1.390937 0.000000 7.797767 5.404460 1.443304 3.182804 4.304402 5.562235 2.343292 4.774811 4.070863 3.135982 4.481984 5.131850 3.605155 5.394940 5.636236 5.437553 4.788845 6.520576 6.469367 6.904498 4.734648 3.199365 7.356878 5.375366 6.679495 0.000000 6.038756 5.418090 4.007683 1.444850 2.681958 3.553108 3.570189 3.984073 5.738437 4.819437 5.708882 7.005131 5.442287 4.503096 3.469956 7.451608 6.766142 3.925867 4.527040 4.106197 3.521671 2.358259 4.676544 4.182128 4.699653 4.543404 0.000000 8.249872 2.095584 2.504800 4.065074 4.189229 3.675613 2.644796 2.316625 2.165662 2.757457 1.087266 3.360383 4.122698 2.490871 4.477160 4.550204 4.856948 4.430845 3.903788 5.837752 4.282391 3.508400 6.809855 5.531228 6.668036 3.837734 5.264407 0.000000 9.870488 2.043700 4.071216 5.640816 5.205548 4.885592 3.943449 3.558907 2.144930 3.413073 1.089884 2.626617 4.567533 3.138212 5.905789 4.012931 4.808402 5.310712 4.410211 7.180203 5.914845 4.833735 8.265148 7.188922 8.256260 5.261545 6.770257 1.773096 0.000000 11.838282 3.388577 5.122421 6.675195 5.598576 6.681816 4.595034 5.426917 2.143955 3.385525 2.699738 1.084847 3.866107 4.700573 7.805777 2.151582 3.396841 6.847667 5.712381 9.085207 7.827730 5.541036 10.217191 9.115185 10.217999 5.979202 7.801228 3.643257 2.378036 0.000000 10.300956 5.232685 3.536752 4.110572 3.238586 6.553345 2.624303 5.766102 3.407451 2.140853 4.682523 3.864784 1.083699 5.604346 7.194865 3.398934 2.160805 6.882780 6.346369 8.398394 6.885696 3.120698 9.203769 7.852764 8.949253 3.442076 5.101857 4.822043 5.511788 4.949622 0.000000 13.259741 5.300050 6.029908 7.424332 6.048224 8.333519 5.292772 7.177936 3.408293 3.864157 4.664305 2.150589 3.394148 6.466400 9.403326 1.084317 2.152797 8.427108 7.315398 10.688108 9.335064 6.176048 11.771541 10.558784 11.701088 6.438736 8.504747 5.474148 4.688500 2.474549 4.300210 0.000000 12.609804 6.010617 5.440146 6.428344 5.110984 8.288744 4.576809 7.317125 3.897523 3.395063 5.402694 3.399793 2.150047 6.823367 9.163548 2.155394 1.084081 8.445313 7.575662 10.409653 8.964794 5.260671 11.352531 10.047630 11.177286 5.440436 7.410547 5.924132 5.872773 4.295553 2.491263 2.486504 0.000000 6.771846 4.539963 6.109909 4.598318 4.553027 2.142141 5.601307 3.274722 6.433433 6.379834 5.652263 7.547802 7.430959 3.264883 2.824386 8.456152 8.402643 1.077651 2.229192 2.806711 4.163020 4.727681 4.127498 5.148412 5.120501 7.329703 4.133004 5.493692 6.380353 7.864203 7.646852 9.363971 9.276179 0.000000 9.076711 2.839326 5.926931 5.164758 4.038043 3.259417 5.063579 3.311217 4.886470 5.209826 4.264337 5.641831 6.170972 2.245194 4.609948 6.538348 6.771063 2.208366 1.077483 5.202506 5.643774 4.546906 6.584289 6.938681 7.327754 7.260335 5.225288 4.646589 4.837646 5.794689 6.675324 7.280050 7.649355 2.738516 0.000000 4.870236 5.981085 6.625688 5.127649 5.963025 2.684125 6.550148 4.019794 7.733918 7.605350 6.792760 8.991619 8.742177 4.642296 2.163269 9.974252 9.862183 2.737755 4.087960 1.082322 3.407726 5.754895 2.137252 3.874106 3.377438 7.704974 4.585004 6.305143 7.472682 9.315490 8.862409 10.948990 10.764478 2.222834 4.822181 0.000000 4.881479 4.575586 2.857685 2.797265 4.544208 2.650550 3.555706 2.482832 5.102528 4.786656 4.376710 6.481803 5.963259 3.757726 2.150224 7.398067 7.178800 3.977649 4.552537 3.398625 1.080341 3.529409 3.874021 2.147306 3.383854 3.775467 3.570295 3.419142 5.129644 6.981776 6.079423 8.444095 8.097172 4.641854 5.611996 4.300798 0.000000 2.874796 8.012628 7.627532 6.099383 7.546746 4.584108 7.870157 5.774083 9.440972 9.130927 8.547661 10.788798 10.215686 6.705751 3.398228 11.725094 11.465548 5.046526 6.400620 2.148166 3.876498 7.105682 1.082615 3.404191 2.154240 8.404310 5.457749 7.837874 9.242014 11.194065 10.169611 12.756707 12.326449 4.598024 7.213363 2.457891 4.956636 0.000000 2.875741 7.038411 4.763074 4.369766 6.522528 4.575536 5.659506 4.841537 7.459817 6.988329 6.799033 8.826058 8.001424 6.139584 3.397218 9.653799 9.289769 5.827560 6.722129 3.874827 2.147375 5.498960 3.403869 1.082798 2.153890 5.081480 4.682508 5.785002 7.480792 9.356077 7.901799 10.707882 10.114630 6.158890 7.780392 4.956882 2.474876 4.298702 0.000000 7.468295 5.955406 2.020561 3.849013 5.252974 5.890763 3.244421 5.114755 4.756688 4.033550 4.943881 5.806684 4.594341 5.905313 5.780606 6.215835 5.690521 6.993889 7.043924 7.022371 4.689612 4.086005 7.330055 5.139628 6.494509 1.090757 5.162988 4.145456 5.597316 6.546306 4.495255 7.179529 6.352825 7.800718 7.912264 7.909558 3.723191 8.380793 4.663207 0.000000 7.490768 5.929332 2.092325 2.767177 4.087165 5.665003 2.622617 5.105364 4.749204 3.612551 5.208503 5.836845 3.901878 5.747484 5.619031 6.026629 5.188713 6.561654 6.644515 6.773945 4.738823 3.030665 7.137668 5.250595 6.456142 1.092876 3.948950 4.592584 6.090934 6.754967 3.453502 7.042925 5.728194 7.252930 7.422233 7.577971 3.936387 8.137614 4.966642 1.790226 0.000000 8.890869 5.627888 2.096660 3.969618 4.612406 6.344016 2.631813 5.433616 3.861876 2.917681 4.579055 4.681474 3.054279 5.855523 6.573944 4.774044 4.066244 7.201186 6.968742 7.873916 5.752371 3.674196 8.398183 6.453698 7.759912 1.093498 5.324687 4.133796 5.270660 5.571026 2.918539 5.706093 4.623646 8.055495 7.659260 8.622297 4.763877 9.447979 6.162110 1.787822 1.798014 0.000000 6.215700 5.003817 4.483958 2.094157 2.647182 2.942306 3.902968 3.599447 5.747488 5.023843 5.562242 6.990127 5.757842 3.957711 3.082078 7.538273 6.996064 3.019199 3.700431 3.593384 3.564946 2.638625 4.400844 4.385718 4.734870 5.271129 1.090133 5.222948 6.593275 7.693214 5.569342 8.564127 7.697960 3.115785 4.343676 3.853617 3.761454 5.117920 5.087196 5.898106 4.824612 6.020299 0.000000 5.060851 6.139255 4.385851 2.022792 3.734981 3.806444 4.267090 4.386410 6.511686 5.618222 6.356842 7.831008 6.289997 5.137215 3.298031 8.330933 7.649271 4.370038 5.191794 3.744925 3.149450 3.228711 4.008412 3.469468 3.873282 4.793634 1.087749 5.762823 7.380766 8.603289 5.918683 9.400378 8.300563 4.470470 5.979848 4.377486 3.401114 4.763647 3.931219 5.216722 4.144369 5.700653 1.788314 0.000000 6.837492 6.056195 4.556854 2.090977 2.724953 4.548135 3.946988 4.913020 6.130030 5.060395 6.334597 7.294286 5.413097 5.263990 4.547879 7.547437 6.706793 4.746193 5.213984 5.100707 4.590152 2.690187 5.613850 5.164759 5.634001 4.875405 1.091456 5.995508 7.419665 8.168642 4.900057 8.568308 7.212060 4.882240 5.763432 5.497549 4.580538 6.310865 5.578349 5.606041 4.129306 5.522668 1.786447 1.789133 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.281,-1.3757,-.5702;-2.0728,2.2123,-.8055;-1.1431,-1.7075,-.8926;.1898,-1.2227,1.2468;-1.5151,-.0633,2.2008;1.239,1.7402,-.0075;-1.7768,-1.0607,.1746;.1414,1.41,-.7566;-3.5225,.2779,-.9184;-3.1543,-.728,-.0113;-2.4956,1.1007,-1.6512;-4.8832,.5347,-1.1009;-4.1171,-1.4441,.6972;-.8142,2.212,-.3208;2.4426,1.0163,-.1599;-5.8518,-.175,-.3919;-5.4692,-1.1619,.5143;.9539,2.7402,.8781;-.3656,3.0811,.7052;3.6451,1.5322,.3327;2.4254,-.2306,-.7927;-1.0546,-.728,1.2839;4.8205,.7974,.2136;3.6016,-.9604,-.9245;4.7878,-.4429,-.4146;-1.3113,-3.1382,-.8044;1.0308,-.889,2.3733;-1.6312,.5115,-1.9472;-2.9362,1.5563,-2.5379;-5.1833,1.3078,-1.8003;-3.797,-2.2136,1.3898;-6.9024,.0447,-.5463;-6.2171,-1.7167,1.0695;1.6866,3.1128,1.575;-.939,3.8172,1.244;3.6806,2.5068,.802;1.4921,-.6342,-1.1579;5.7506,1.1975,.5966;3.5867,-1.9281,-1.41;-.7825,-3.5368,-1.6711;-.8637,-3.5186,.1172;-2.3698,-3.4075,-.8587;1.1037,.1923,2.491;2.0047,-1.3109,2.1356;.6352,-1.3371,3.2866; 0.3848310 0.1037894 0.0938083 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= 1223 RedAO= T EigKep= 1.03D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 9.89D-07 NBFU= 1218 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= 1343 1343 1343 1343 1343 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55597900131 -1660.64007261681 -0.084093615498 -1660.64005486265 0.000017754166 -1660.64050365209 -0.000448789439 -1660.64055370300 -0.000050050916 -1660.64055949585 -0.000005792850 -1660.64056000705 -0.000000511198 -1660.64056005258 -0.000000045527 -1660.64056005777 -0.000000005197 -1660.64056005779 -0.000000000017 -1660.64056005809 -0.000000000304 -1660.64056005807 0.000000000021 -1660.64056006 12 1.654185358971e+03 -9.280698610693e+03 3.273333930991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411717601 LenY= 1409797991 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. PT49528S Tue Oct 8 21:31:25 2024 -101.55614 -19.18164 -19.17094 -19.16132 -19.10642 -14.40039 -14.39637 -14.32791 -10.32883 -10.25495 -10.23782 -10.23169 -10.22718 -10.22470 -10.21624 -10.21256 -10.21237 -10.19369 -10.19047 -10.18904 -10.18866 -10.18410 -10.18363 -10.18209 -10.18178 -10.18135 -10.16840 -9.47082 -7.23455 -7.22612 -7.22581 -1.13098 -1.08750 -1.08252 -1.04655 -1.02326 -0.90631 -0.89927 -0.86706 -0.85648 -0.82114 -0.79643 -0.78286 -0.76536 -0.76449 -0.73186 -0.72147 -0.70079 -0.68677 -0.64263 -0.63627 -0.62774 -0.60948 -0.59651 -0.57798 -0.56673 -0.55565 -0.55426 -0.53589 -0.51666 -0.51210 -0.50000 -0.49028 -0.48466 -0.48160 -0.47483 -0.46759 -0.45753 -0.45403 -0.45168 -0.44714 -0.44468 -0.43725 -0.43576 -0.43282 -0.43135 -0.41050 -0.40863 -0.40035 -0.38951 -0.38690 -0.38027 -0.37624 -0.36893 -0.36667 -0.36310 -0.35661 -0.35163 -0.33369 -0.32188 -0.31637 -0.31282 -0.30601 -0.29160 -0.27851 -0.27398 -0.27304 -0.26576 -0.26055 -0.25151 -0.21760 -0.04255 -0.03694 -0.02932 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0.33765 0.33992 0.34117 0.34284 0.34593 0.35049 0.35647 0.35698 0.36088 0.36665 0.36847 0.37103 0.37216 0.37868 0.37947 0.38600 0.38836 0.38928 0.39244 0.39685 0.40293 0.40766 0.40911 0.40971 0.41260 0.41474 0.42037 0.42173 0.42580 0.42794 0.43406 0.43760 0.44027 0.44480 0.44979 0.45163 0.45401 0.45583 0.45935 0.46472 0.46505 0.46745 0.47062 0.47300 0.47725 0.47906 0.48279 0.48829 0.49236 0.49380 0.49778 0.49972 0.50296 0.50987 0.51093 0.51451 0.51624 0.52063 0.52749 0.52856 0.53309 0.53583 0.54216 0.54430 0.54760 0.54929 0.55314 0.55472 0.55885 0.56118 0.56598 0.56874 0.57270 0.57523 0.57777 0.57931 0.57985 0.58439 0.58578 0.59083 0.59243 0.59686 0.60094 0.60276 0.60681 0.61125 0.61155 0.61336 0.61505 0.61969 0.62288 0.62461 0.63111 0.63284 0.64233 0.64479 0.64840 0.65665 0.65874 0.66224 0.66318 0.66469 0.67254 0.67548 0.68021 0.68308 0.68781 0.69317 0.69611 0.70079 0.70301 0.70948 0.71163 0.71188 0.71543 0.71918 0.72180 0.72503 0.72953 0.73340 0.73439 0.73652 0.73892 0.74363 0.74970 0.75353 0.75690 0.76189 0.76496 0.76915 0.77115 0.77863 0.78158 0.78305 0.79154 0.79630 0.80172 0.80800 0.81125 0.81530 0.81784 0.82278 0.82562 0.82859 0.83471 0.83799 0.84205 0.84582 0.85138 0.85702 0.86015 0.86396 0.87299 0.87577 0.87991 0.88530 0.88749 0.89724 0.90001 0.90481 0.91129 0.91400 0.91995 0.93167 0.93274 0.93452 0.93815 0.94025 0.94778 0.95847 0.96269 0.96629 0.96838 0.97323 0.97914 0.98250 0.98602 0.99661 1.00100 1.00649 1.00991 1.01928 1.02616 1.02930 1.03622 1.03880 1.04267 1.04928 1.05421 1.05533 1.06143 1.06425 1.06850 1.07352 1.07547 1.08115 1.08964 1.09120 1.09452 1.10077 1.10751 1.10856 1.11355 1.11622 1.12143 1.12763 1.13396 1.13655 1.13883 1.14242 1.14446 1.14954 1.14979 1.15277 1.15494 1.16377 1.16629 1.17342 1.17606 1.17880 1.18029 1.18157 1.18427 1.18935 1.19459 1.19835 1.20019 1.20163 1.20817 1.21004 1.22094 1.22276 1.22409 1.23006 1.23276 1.23549 1.23822 1.24607 1.24800 1.25315 1.25597 1.25953 1.26121 1.26895 1.27080 1.27338 1.27681 1.28093 1.28287 1.28560 1.29323 1.29581 1.30090 1.30144 1.30398 1.31070 1.31351 1.31964 1.32411 1.32487 1.32847 1.33493 1.33774 1.34436 1.34644 1.34674 1.35744 1.35998 1.36513 1.36550 1.36872 1.37443 1.37804 1.38251 1.39112 1.39600 1.40192 1.40769 1.40934 1.41085 1.41279 1.41554 1.41993 1.42673 1.42995 1.43242 1.43487 1.44191 1.44697 1.44950 1.45170 1.45518 1.45846 1.45948 1.46787 1.47414 1.47675 1.48032 1.48309 1.48924 1.49251 1.50090 1.50904 1.51373 1.52147 1.52492 1.52572 1.53129 1.53357 1.54050 1.54660 1.55187 1.55580 1.56925 1.57076 1.58065 1.59056 1.59670 1.60515 1.60790 1.61597 1.62074 1.62448 1.63041 1.63601 1.64161 1.64449 1.64864 1.65253 1.65922 1.67273 1.68000 1.68164 1.68321 1.68703 1.69381 1.70158 1.70600 1.71347 1.72501 1.73441 1.74130 1.75032 1.75251 1.76270 1.76989 1.77475 1.78611 1.79531 1.81173 1.81731 1.82212 1.83046 1.84342 1.84925 1.85701 1.86048 1.87185 1.88098 1.88992 1.89643 1.90150 1.91377 1.91444 1.93209 1.93474 1.94741 1.95446 1.96359 1.96988 1.98027 1.98457 1.99220 1.99486 2.00771 2.01338 2.01550 2.01942 2.02407 2.03103 2.03180 2.03919 2.04424 2.04613 2.05141 2.05752 2.06914 2.07430 2.07805 2.08329 2.09835 2.10204 2.10859 2.11115 2.12555 2.12650 2.13156 2.13442 2.14518 2.15019 2.16314 2.17190 2.17538 2.18565 2.19791 2.20023 2.20406 2.20754 2.21498 2.23545 2.25029 2.25129 2.25653 2.26434 2.27574 2.28632 2.29422 2.30207 2.31934 2.32366 2.34025 2.34365 2.36016 2.36329 2.36633 2.38065 2.38778 2.39679 2.40808 2.41234 2.42335 2.43046 2.44340 2.44591 2.45663 2.46349 2.47641 2.50550 2.51138 2.51506 2.52730 2.53744 2.54888 2.55505 2.55990 2.57118 2.57990 2.59566 2.60306 2.62299 2.62697 2.63429 2.65142 2.65963 2.67138 2.67276 2.68415 2.69260 2.70008 2.71365 2.74242 2.74421 2.75312 2.75967 2.77154 2.77519 2.78777 2.79400 2.80148 2.80859 2.81369 2.81655 2.82032 2.82659 2.83041 2.83952 2.84702 2.85176 2.85536 2.86389 2.87216 2.87370 2.87579 2.88809 2.89494 2.89919 2.90345 2.90886 2.91190 2.91616 2.92262 2.92678 2.93349 2.93595 2.93863 2.94777 2.96125 2.96254 2.97123 2.97654 2.97954 2.99119 2.99975 3.00723 3.00981 3.01663 3.02052 3.02572 3.03415 3.04047 3.04483 3.04977 3.05429 3.07040 3.07657 3.08106 3.08227 3.08722 3.09194 3.09853 3.10481 3.11016 3.12283 3.12776 3.13066 3.14180 3.15582 3.16303 3.16854 3.17277 3.18795 3.19031 3.19460 3.19941 3.20169 3.21944 3.23411 3.23570 3.24865 3.25224 3.25776 3.26186 3.26605 3.27139 3.27593 3.27913 3.28265 3.28900 3.29600 3.30182 3.31076 3.31805 3.32606 3.33064 3.33266 3.34155 3.35184 3.35525 3.36083 3.36412 3.37395 3.38429 3.38598 3.39267 3.40354 3.41231 3.41893 3.41960 3.42679 3.42890 3.43382 3.45046 3.45759 3.46359 3.47008 3.47543 3.48647 3.49111 3.50376 3.50669 3.51374 3.52310 3.53185 3.53743 3.54655 3.56782 3.57232 3.57636 3.58237 3.58980 3.60590 3.61052 3.61382 3.61882 3.62752 3.63320 3.64456 3.64606 3.65539 3.65984 3.66281 3.67171 3.67563 3.68420 3.69424 3.70002 3.70690 3.72288 3.72987 3.73199 3.75045 3.75195 3.76187 3.76671 3.77520 3.78093 3.78848 3.79473 3.79771 3.80537 3.80627 3.81268 3.82658 3.83161 3.83970 3.84650 3.86716 3.86876 3.87964 3.88533 3.90700 3.91265 3.91892 3.92873 3.94330 3.95552 3.96204 3.97343 3.99151 3.99959 4.00869 4.01468 4.01930 4.04626 4.07012 4.08241 4.10893 4.11627 4.13174 4.14981 4.16294 4.17351 4.17925 4.18622 4.19337 4.19792 4.20167 4.21455 4.22527 4.24016 4.24287 4.25398 4.26549 4.26957 4.28081 4.28330 4.29196 4.29821 4.30274 4.31038 4.31163 4.32194 4.32811 4.33501 4.33833 4.34211 4.35193 4.35453 4.36003 4.36968 4.37696 4.37855 4.39237 4.39569 4.39995 4.40305 4.40949 4.41389 4.42209 4.42890 4.44081 4.44352 4.45120 4.45229 4.45781 4.46210 4.46570 4.48044 4.48765 4.50839 4.51428 4.52025 4.52602 4.52997 4.54263 4.55220 4.55726 4.56078 4.56540 4.57755 4.58865 4.59408 4.59644 4.60624 4.61735 4.62294 4.63786 4.64166 4.65666 4.68883 4.69254 4.70794 4.72776 4.73805 4.74974 4.76274 4.77439 4.79003 4.80451 4.82916 4.84434 4.84894 4.86762 4.88932 4.90653 4.91996 4.92836 4.95558 4.97162 4.99727 5.02327 5.03524 5.05649 5.09366 5.09528 5.10860 5.12208 5.14419 5.15667 5.15873 5.16002 5.17857 5.18874 5.19973 5.21919 5.23315 5.24798 5.27046 5.30084 5.33211 5.33806 5.36408 5.38826 5.39011 5.40652 5.42904 5.43960 5.45158 5.45560 5.45787 5.47391 5.49811 5.51597 5.53825 5.56811 5.57918 5.58592 5.61853 5.63495 5.64342 5.66817 5.67233 5.68770 5.73133 5.74739 5.75803 5.76878 5.79221 5.83931 5.84869 5.85252 5.87660 5.87856 5.88417 5.89056 5.89935 5.91298 5.93488 5.95734 5.98152 5.98903 5.99505 6.01474 6.05240 6.08756 6.10017 6.11627 6.14570 6.17552 6.17950 6.22364 6.23213 6.30642 6.34952 6.38044 6.41499 6.45099 6.46270 6.52050 6.61203 6.61374 6.64339 6.74903 6.77156 6.95730 6.99096 7.05328 7.09313 7.09876 7.12239 7.12992 7.14945 7.15198 7.16406 7.17383 7.19131 7.19453 7.21230 7.21335 7.25068 7.26926 7.28801 7.29710 7.30533 7.31431 7.32012 7.32494 7.34053 7.34683 7.36687 7.36841 7.38553 7.38731 7.39842 7.40928 7.41501 7.42548 7.43381 7.44374 7.44551 7.46073 7.47372 7.47954 7.48895 7.50933 7.53195 7.55107 7.57145 7.58641 7.60708 7.61994 7.62209 7.64158 7.64705 7.65807 7.66991 7.67821 7.69420 7.70271 7.77068 7.78654 7.85358 7.85855 7.86902 7.88241 7.89741 7.93547 7.94945 7.95263 7.96157 7.97258 7.98330 7.98630 7.98909 8.00170 8.01662 8.05222 8.06782 8.09129 8.10521 8.13684 8.16919 8.18255 8.22592 8.27054 8.28080 8.28644 8.29549 8.30670 8.33106 8.34751 8.38273 8.41447 8.42271 8.47048 8.48804 8.49633 8.54861 8.61251 8.69216 8.78839 9.38067 9.38898 10.02720 10.25246 10.53865 10.56241 10.58920 10.63545 10.67828 10.77709 10.81448 10.94617 11.02796 11.08988 11.19342 11.37060 11.48623 12.24416 14.42215 14.45427 14.46628 14.48137 14.48885 14.49622 14.51536 14.52895 14.54685 14.58871 14.62750 14.70366 14.81854 14.86290 15.00552 15.05867 15.08860 15.10389 15.15287 15.25243 23.98420 24.09863 24.30276 24.33177 24.43945 24.59167 24.95879 24.96624 24.98275 24.99100 25.25858 25.28839 25.36914 25.37204 25.41093 25.41442 25.53738 25.78851 25.79931 26.04571 27.11521 28.12044 36.15307 36.16922 36.27882 50.24593 50.28174 50.31467 50.52778 216.03835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.312028 -0.706270 -0.438730 -0.347047 -0.800561 -0.613730 0.071335 -0.363961 0.466771 -0.117929 -0.329836 -0.265286 0.169044 0.588299 0.264585 -0.333686 -0.220015 0.212036 -0.415211 -0.222825 -0.165255 0.880114 -0.550473 -0.447358 1.120182 -0.135871 -0.135332 0.222959 0.153795 0.150434 0.161411 0.155950 0.155898 0.204939 0.187044 0.156049 0.228574 0.163606 0.162489 0.162863 0.170563 0.181766 0.189337 0.181037 0.160325 -0.00000 -1.4315 -1.9364 0.1421 2.4123 -153.4811 -147.5261 -164.1443 17.4418 17.1823 2.8990 1.5694 7.5244 -9.0938 17.4418 17.1823 2.8990 -221.8022 -37.5859 -7.6706 2.6284 30.1931 15.4019 10.0345 -8.5131 22.1008 35.6725 -11134.4008 -2404.6512 -1231.0457 327.1260 214.4992 68.8278 102.4390 90.4812 -29.8095 -2269.3832 -2141.3827 -567.7230 -67.5197 6.9455 -26.1625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Single Point pyraclostrobin CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6405601 RMSD=4.520e-09 Dipole=0.4732647,0.5768853,-0.5864855 Quadrupole=4.7935153,-6.7364004,1.942885,-1.3456789,-16.0195701,-8.9818726 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.0152598586 -1.3333292637 -1.8600494397 0 2.3880015642 -1.296205911 1.6185361136 0 1.2149554649 0.4143891405 -1.8361235433 0 -0.560703468 1.5920791591 -0.4048267341 0 0.941149186 2.203426326 1.1862857445 0 -1.0443053705 -1.2200559133 1.414795433 0 1.6150015761 1.1161517226 -0.6932337053 0 0.1752169169 -1.3934373782 0.8167053226 0 3.6710489305 -0.0358948461 -0.0006783114 0 3.0171188873 1.1343622813 -0.4167471015 0 2.9199102714 -1.3151598318 0.2597482606 0 5.0503347221 0.019957668 0.2116055168 0 3.720369552 2.3229644782 -0.6025029458 0 1.0526272411 -1.2101397707 1.7876207197 0 -2.2250338224 -1.2721374595 0.6407001693 0 5.7595509553 1.2071809577 0.0319966027 0 5.0934194217 2.3633777737 -0.3692335364 0 -0.9101605881 -0.9352825376 2.7438953288 0 0.4333955253 -0.9249896175 3.0303403895 0 -3.4691329923 -1.4307531723 1.2587371905 0 -2.1474338659 -1.14738124 -0.7499573902 0 0.6703751874 1.6773465813 0.1164501178 0 -4.6314670215 -1.4429617495 0.4942669354 0 -3.3072248463 -1.1727827253 -1.5166335175 0 -4.539611895 -1.3139674086 -0.8873527031 0 1.2481271103 1.2632374051 -3.0029489713 0 -1.6242488786 2.1374135688 0.4070064118 0 2.1123323576 -1.470195703 -0.4515383015 0 3.5972606181 -2.1681033073 0.2206099045 0 5.5699708348 -0.8770311466 0.5314215607 0 3.1832727292 3.2076302495 -0.923902165 0 6.8294023333 1.2282349264 0.207263653 0 5.6385019842 3.2898539835 -0.5098018913 0 -1.7609257027 -0.735972871 3.3746139903 0 0.9112051209 -0.7181120923 3.9736687504 0 -3.5448406105 -1.5545698613 2.3312844872 0 -1.186377475 -1.0085047391 -1.2234762286 0 -5.5941765083 -1.5645926495 0.9743211235 0 -3.2468861398 -1.0708981802 -2.5929372135 0 0.9190784209 0.6247436935 -3.8238046627 0 0.561102917 2.1045097207 -2.8819694055 0 2.2642194064 1.6195650039 -3.1935403476 0 -1.6420092537 1.6607694402 1.3872541903 0 -2.5393297961 1.917135983 -0.1382483277 0 -1.4993299175 3.215834845 0.5196093303