Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Imiprothrin_RS CONF28 octanol EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9506,1.0773,-.4136;2.34,2.1835,-1.7515;-.9865,2.2777,1.9804;-2.0737,.2403,-1.9455;-1.2821,1.4598,-.1437;-3.1262,.2771,.1039;3.5325,.0135,.9021;2.9579,-1.0519,.0335;3.1903,.3407,-.5455;5.0118,-.0493,1.203;2.7312,.5914,2.0426;1.6203,-1.6514,.277;2.1411,1.2847,-.965;.8231,-2.1627,-.6632;-.4849,-2.8058,-.316;1.1388,-2.1071,-2.1252;-.1017,1.9712,-.7531;-1.6073,1.6288,1.1771;-2.1731,.595,-.7927;-2.8736,.8454,1.4024;-4.2229,-.6163,-.1664;-4.096,-1.8848,.5471;-4.002,-2.9178,1.152;3.6896,-1.7575,-.3537;4.0531,.4255,-1.1965;5.4136,.9438,1.4137;5.1985,-.6747,2.0787;5.5803,-.4678,.3713;1.6562,.5881,1.8848;2.9249,.0167,2.9509;3.0339,1.6217,2.2399;1.298,-1.7089,1.3132;-.7188,-2.7187,.7452;-1.3039,-2.3584,-.8839;-.4827,-3.8687,-.5739;.4008,-1.4904,-2.6465;2.1247,-1.6977,-2.3391;1.0837,-3.1005,-2.578;.1019,2.9718,-.3719;-.2482,2.0211,-1.8311;-2.7128,.0814,2.1683;-3.682,1.5018,1.7346;-4.2712,-.7958,-1.2406;-5.1626,-.1341,.1138;-3.9169,-3.8412,1.6805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476445/Gau-538359.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476445/" 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 Imiprothrin_RS CONF28 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3282 1.4219 1.2108 1.2049 1.2103 1.4235 1.3707 1.401 1.3466 1.4398 1.4401 1.4899 1.523 1.5109 1.5089 1.526 1.4859 1.0877 1.4724 1.0841 1.0919 1.0922 1.0909 1.0866 1.0921 1.0918 1.3345 1.0867 1.4984 1.4967 1.0901 1.0925 1.0937 1.0939 1.0887 1.0931 1.09 1.089 1.506 1.0936 1.0931 1.461 1.0902 1.0927 1.2007 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 117.7767 124.4011 123.4217 111.8129 112.5271 124.0937 123.2092 117.6468 120.6452 114.7208 121.1201 112.6619 122.6983 114.3259 124.5791 110.7605 113.7107 124.6561 114.1252 125.7751 114.8642 110.2341 111.1526 110.5397 111.9802 107.6521 107.7194 107.6125 114.4828 109.4458 110.5314 107.1374 107.6621 107.2896 125.2323 116.3964 118.3172 122.1948 114.8516 122.9537 121.5127 123.2262 115.2401 112.2421 110.9896 111.1446 108.2034 107.9213 106.0796 110.1292 113.3835 111.11 107.7791 106.317 107.8151 106.5968 110.8228 111.3899 109.5712 109.1896 109.2185 125.9131 127.8546 106.2322 124.7441 128.5457 106.7054 102.5848 112.4388 112.423 110.1471 110.7875 108.3899 112.3865 108.7105 109.4529 110.0075 109.425 106.6931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 180.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0122 178.9353 180.5925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -1.3304 178.6616 174.4458 -66.3895 55.4266 79.927 -40.0492 -159.6294 -92.5709 147.4529 27.8727 3.8688 -175.9923 177.1281 -2.733 -3.525 177.2199 -176.8617 3.8833 177.3251 -3.4576 1.9387 -178.8439 1.8065 -116.4885 120.8518 177.2401 58.9451 -63.7145 109.4685 -12.5491 -128.733 -65.4368 172.5456 56.3617 141.2399 -3.3082 -3.4374 -147.9855 -136.6452 3.7347 4.0162 144.3961 153.2055 -87.3101 32.6684 84.5658 -155.9498 -35.9713 -59.4135 60.0709 -179.9506 -29.7624 90.5112 -151.5336 42.5572 162.8308 -79.214 -176.0505 -55.7769 62.1783 -0.9486 -144.44 140.6441 -2.8473 151.3943 -31.3361 76.7563 -105.9741 -63.8632 113.4064 -51.3911 128.6008 22.0655 -157.9426 166.9449 -13.0632 177.0911 -4.6559 -0.1307 178.1223 4.9583 126.1824 -116.0132 -173.4261 -52.202 65.6024 -115.1813 5.669 127.2858 63.1722 -175.9775 -54.3608 -179.2578 -59.3578 60.5572 0.5997 120.4997 -119.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 2058.2669929339 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= 638 RedAO= T EigKep= 1.40D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 22 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00162 0.00333 0.00627 0.00757 0.00819 0.01056 0.01127 0.01261 0.01355 0.01447 0.01572 0.01790 0.01846 0.01952 0.02135 0.02246 0.02399 0.02523 0.02968 0.03377 0.03472 0.03846 0.04027 0.04542 0.04819 0.05487 0.05549 0.05620 0.05734 0.05813 0.05929 0.06922 0.07001 0.07074 0.07229 0.07357 0.07449 0.07525 0.08087 0.08242 0.08310 0.08579 0.09067 0.09233 0.09480 0.09784 0.10196 0.11248 0.13057 0.14206 0.15368 0.15954 0.15995 0.15999 0.16000 0.16001 0.16004 0.16007 0.16011 0.16023 0.16043 0.16047 0.16098 0.16172 0.16473 0.17308 0.18937 0.19744 0.22514 0.22683 0.23680 0.23989 0.24410 0.24621 0.24675 0.24923 0.24990 0.25179 0.25387 0.25839 0.26290 0.27883 0.29738 0.30639 0.31106 0.31390 0.31645 0.32739 0.32903 0.34233 0.34361 0.34399 0.34418 0.34467 0.34475 0.34540 0.34565 0.34580 0.34609 0.34636 0.34668 0.34731 0.34772 0.34819 0.34855 0.34951 0.35070 0.35128 0.35223 0.35498 0.35671 0.36691 0.36798 0.37567 0.38089 0.38396 0.40210 0.43634 0.44334 0.47886 0.53019 0.58612 0.60332 0.78922 0.98608 1.00431 1.02222 1.04768 -6.47163229e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.53910 2.72677 2.31035 2.29484 2.30246 2.70378 2.60540 2.68142 2.56029 2.74826 2.75069 2.83272 2.91088 2.86931 2.86621 2.92074 2.81995 2.05652 2.78303 2.04677 2.06922 2.07014 2.06582 2.05581 2.06966 2.06866 2.52993 2.05625 2.84495 2.84342 2.06428 2.06875 2.07338 2.07212 2.06093 2.07224 2.05824 2.05592 2.86220 2.06773 2.06646 2.76882 2.06317 2.06768 2.27181 2.01538 2.04098 2.17514 2.14998 1.95094 1.96051 2.15847 2.15733 2.05866 2.09672 2.00107 2.10310 1.97397 2.13818 1.99758 2.17095 1.92635 1.99061 2.18655 1.99949 2.19055 2.00847 1.91630 1.93355 1.92128 1.95173 1.88309 1.88777 1.88430 1.97690 1.90798 1.92471 1.88755 1.88448 1.87940 2.19964 2.01819 2.06511 2.12836 2.00502 2.14980 2.12076 2.15506 2.00678 1.95847 1.92924 1.93533 1.89091 1.88966 1.85662 1.91766 1.97420 1.92970 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0.00005 -0.00007 0.00002 -0.00008 -0.00001 -0.00023 -0.00018 0.00013 0.00011 0.00018 -0.00019 -0.00020 -0.00018 0.00032 0.00030 0.00032 0.00036 0.00028 -0.00010 -0.00018 -0.00036 -0.00037 0.00009 0.00008 0.00005 0.00006 -0.00025 -0.00024 -0.00016 -0.00016 -0.00019 0.00014 0.00014 0.00010 0.00032 0.00040 0.00034 -0.00001 0.00007 0.00001 0.00009 0.00015 0.00003 0.00009 -0.00002 -0.00014 0.00001 -0.00011 -0.00041 -0.00042 -0.00040 -0.00035 -0.00036 -0.00034 -0.00037 -0.00038 -0.00036 -0.00049 -0.00047 -0.00047 -0.00054 -0.00051 -0.00052 -0.00054 -0.00051 -0.00052 -0.00014 -0.00008 -0.00009 -0.00003 0.00007 -0.00000 0.00014 0.00006 0.00004 -0.00003 0.00008 0.00012 0.00012 0.00017 0.00014 0.00018 -0.00007 -0.00013 0.00001 -0.00006 0.00007 0.00010 0.00010 0.00013 0.00016 0.00016 0.00059 0.00056 0.00060 0.00053 0.00050 0.00054 0.00012 0.00010 0.00016 0.00020 0.00019 0.00024 2.53916 2.72669 2.31035 2.29482 2.30247 2.70384 2.60546 2.68131 2.56031 2.74826 2.75070 2.83276 2.91085 2.86932 2.86622 2.92066 2.81999 2.05652 2.78301 2.04677 2.06921 2.07013 2.06581 2.05579 2.06965 2.06865 2.52992 2.05624 2.84496 2.84344 2.06427 2.06875 2.07337 2.07213 2.06092 2.07222 2.05824 2.05592 2.86215 2.06772 2.06646 2.76881 2.06316 2.06767 2.27181 2.01538 2.04096 2.17510 2.14998 1.95093 1.96051 2.15845 2.15739 2.05865 2.09671 2.00103 2.10311 1.97401 2.13810 1.99766 2.17091 1.92646 1.99058 2.18657 1.99954 2.19052 2.00860 1.91618 1.93351 1.92127 1.95170 1.88311 1.88780 1.88433 1.97688 1.90793 1.92469 1.88761 1.88448 1.87943 2.19963 2.01818 2.06513 2.12832 2.00506 2.14980 2.12077 2.15507 2.00677 1.95846 1.92923 1.93528 1.89095 1.88968 1.85665 1.91760 1.97420 1.92970 1.88964 1.85967 1.88899 1.85950 1.91362 1.92657 1.91736 1.90913 1.93613 2.20057 2.22795 1.85467 2.17377 2.24746 1.86187 1.79449 1.95682 1.95894 1.91757 1.92859 1.90525 1.96780 1.87894 1.90135 1.92160 1.91614 1.87537 3.13369 3.13882 3.13414 3.15064 -0.01714 3.12704 2.99609 -1.21310 0.92493 1.38716 -0.68439 -2.81349 -1.61530 2.59634 0.46724 0.08278 -3.05657 3.09906 -0.04029 -0.07138 3.08301 -3.08977 0.06463 3.09227 -0.06284 0.07228 -3.08283 0.03836 -2.02024 2.11100 3.05844 0.99983 -1.15211 1.84367 -0.27926 -2.30782 -1.16278 2.99748 0.96892 2.46926 -0.06419 -0.06576 -2.59921 -2.38994 0.07461 0.06183 2.52638 2.67303 -1.52883 0.56573 1.46863 -2.73323 -0.63868 -1.03426 1.04707 -3.14157 -0.54637 1.55969 -2.66042 0.71301 2.81906 -1.40104 -3.10863 -1.00258 1.06050 -0.03097 -2.51781 2.43611 -0.05073 2.50954 -0.65658 1.20770 -1.95843 -1.23797 1.87909 -0.78967 2.35454 0.48708 -2.65189 3.00238 -0.13659 3.11731 -0.06270 0.00085 3.10402 0.04734 2.16028 -2.06823 -3.05890 -0.94596 1.10871 -2.02889 0.08485 2.20651 1.07658 -3.09287 -0.97121 -3.13702 -1.05095 1.05241 0.00228 2.08836 -2.09147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001380 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.235811e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3436 1.4429 1.2226 1.2144 1.2184 1.4308 1.3787 1.4189 1.3548 1.4543 1.4556 1.499 1.5404 1.5184 1.5167 1.5456 1.4923 1.0883 1.4727 1.0831 1.095 1.0955 1.0932 1.0879 1.0952 1.0947 1.3388 1.0881 1.5055 1.5047 1.0924 1.0947 1.0972 1.0965 1.0906 1.0966 1.0892 1.0879 1.5146 1.0942 1.0935 1.4652 1.0918 1.0942 1.2022 1.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.9395 124.6266 123.1848 111.7805 112.3291 123.6712 123.6059 117.9524 120.1332 114.653 120.4988 113.1001 122.5085 114.4532 124.3864 110.3716 114.0538 125.2799 114.5621 125.5091 115.0769 109.7958 110.7845 110.0811 111.8259 107.8929 108.1614 107.9623 113.2678 109.3192 110.2775 108.1488 107.9727 107.6819 126.03 115.6336 118.3222 121.9463 114.8789 123.1746 121.5109 123.4759 114.9801 112.2122 110.5375 110.8863 108.3414 108.2697 106.3765 109.8736 113.1135 110.5637 108.268 106.5503 108.2291 106.5419 109.6409 110.3823 109.8581 109.3882 110.931 126.0857 127.6497 106.2644 124.547 128.7724 106.6759 102.8172 112.118 112.2407 109.8682 110.5006 109.1601 112.7489 107.6568 108.938 110.1014 109.7858 107.448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 7 7 7 -1 -1 -2 179.5508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8402 179.5775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 -0.969 179.1768 171.6555 -69.5121 52.9844 79.4896 -39.2008 -161.1905 -92.5677 148.7419 26.7522 4.7225 -175.1443 177.5685 -2.2983 -4.0691 176.6645 -177.0357 3.698 177.1712 -3.6039 4.1558 -176.6193 2.2072 -115.7424 120.9625 175.2279 57.2783 -66.0168 105.6161 -16.0231 -132.2475 -66.622 171.7389 55.5144 141.4732 -3.6867 -3.7693 -148.9291 -136.9321 4.2826 3.5421 144.7568 153.1768 -87.5711 32.4367 84.1662 -156.5818 -36.5739 -59.2377 60.0143 -179.9778 -31.2762 89.3903 -152.4036 40.8833 161.5498 -80.2441 -178.081 -57.4145 60.7916 -1.7666 -144.2555 139.5843 -2.9046 143.782 -37.6193 69.1882 -112.213 -70.9332 107.6656 -45.2493 134.8985 27.9007 -151.9516 172.0158 -7.8364 178.6129 -3.5845 0.048 177.8506 2.7084 123.7692 -118.5068 -175.2697 -54.2089 63.5152 -116.2805 4.8297 126.3894 61.6529 -177.2369 -55.6772 -179.7449 -60.2207 60.2894 0.1192 119.6434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529890962 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 0 296.1928999999998 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3.024079 1.091868 2.777516 4.734609 4.060023 5.919162 7.200273 6.332914 6.014007 7.058134 7.908645 8.287794 9.889000 9.959159 10.180033 3.659664 2.988759 0.000000 5.227386 5.568802 6.854270 8.361589 7.175856 8.608541 2.152609 3.057067 3.456932 1.092187 2.773445 4.123569 4.738313 5.373655 6.525133 6.017120 6.565970 7.241404 8.012312 8.241835 9.685409 9.497305 9.515207 3.060347 3.639969 1.763033 0.000000 4.943341 4.694171 7.297221 8.028168 7.146483 8.742378 2.169507 2.707833 2.684385 1.090893 3.468791 4.134172 4.084712 5.154942 6.536447 5.352227 6.284687 7.530332 7.911915 8.617216 9.819041 9.781106 9.921279 2.400773 2.363910 1.762744 1.761800 0.000000 2.453501 4.029315 3.138056 5.357600 3.675255 5.112687 2.194675 2.794882 2.884646 3.483052 1.086597 2.757177 2.973515 3.841017 4.576774 4.859215 3.458483 3.497681 4.672453 4.562676 6.342047 6.402565 6.696502 3.827182 3.907160 3.803471 3.765736 4.336406 0.000000 4.042572 5.210550 4.620919 7.000743 5.418220 6.692467 2.137036 3.107129 3.521403 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3.035837 1.094985 2.791668 4.752637 4.079998 5.931792 7.212685 6.350032 6.013695 7.052184 7.902155 8.269987 9.858625 9.867309 10.025681 3.681744 3.011154 0.000000 5.217787 5.641490 6.919741 8.357675 7.195395 8.615631 2.155859 3.072719 3.478287 1.095470 2.787141 4.142356 4.764043 5.421713 6.570039 6.101368 6.588283 7.275885 8.018995 8.256367 9.658037 9.405660 9.356324 3.086035 3.670633 1.770912 0.000000 4.954382 4.745807 7.367451 8.055972 7.185167 8.783470 2.175949 2.723684 2.701672 1.093187 3.486780 4.156301 4.105736 5.209102 6.590952 5.445431 6.316211 7.581213 7.948459 8.659752 9.834981 9.734774 9.808045 2.420682 2.391931 1.772078 1.770239 0.000000 2.359616 4.056229 3.222890 5.263655 3.631872 5.050787 2.188055 2.783775 2.863214 3.493163 1.087885 2.746653 2.951652 3.750947 4.494700 4.721294 3.424661 3.502436 4.597968 4.534751 6.252079 6.261700 6.509704 3.822851 3.888550 3.805642 3.783141 4.340232 0.000000 3.987680 5.290694 4.671463 6.921166 5.384158 6.617781 2.144550 3.105749 3.537279 2.754729 1.095219 3.392397 4.209317 4.670823 5.446946 5.742389 5.158302 5.114954 6.283393 6.003887 7.707259 7.478215 7.490501 3.838278 4.343766 3.104183 2.558508 3.762033 1.767838 0.000000 3.358321 4.207371 4.080902 6.701552 4.896956 6.600235 2.156305 3.479939 3.086286 2.795450 1.094685 4.078954 3.378381 5.209334 6.155552 5.962799 4.340441 4.725905 6.066040 5.956813 7.889458 7.987147 8.251932 4.325000 3.799634 2.608489 3.157738 3.796325 1.765435 1.768090 0.000000 3.410903 5.145531 4.931538 5.123707 4.507312 5.122831 2.874189 2.194481 3.402603 4.076620 2.851179 1.088122 3.936745 2.087728 2.661869 3.479154 4.595445 4.658778 4.772920 5.081078 5.867202 5.418312 5.320913 2.886730 4.330793 4.916029 4.092355 4.551222 2.478553 2.876024 3.925662 0.000000 4.357901 6.290116 5.360021 4.197986 4.406849 3.978086 5.064497 4.113745 5.154805 6.358337 4.936536 2.621891 5.226496 2.168677 1.092371 3.486337 5.028523 4.624400 3.972962 4.372201 4.188227 3.433527 3.198971 4.668689 6.064400 7.185893 6.413223 6.726605 4.210807 5.012878 5.919243 2.332805 0.000000 4.034904 5.732916 5.387931 2.708275 3.742970 3.214119 5.622125 4.554173 5.215233 7.027408 5.655723 3.218501 4.906440 2.149722 1.094734 2.766084 4.347881 4.395183 2.896235 4.140990 3.330792 3.056354 3.330962 5.123083 6.037761 7.781086 7.333116 7.276241 4.825031 6.037897 6.516568 3.454288 1.773227 0.000000 5.103497 6.623220 6.764967 4.373436 5.339463 4.888444 5.814830 4.526917 5.578966 7.011137 6.095453 3.195543 5.707811 2.155941 1.097186 2.841735 5.758564 5.907103 4.635038 5.670464 4.830068 4.150878 3.927244 4.765580 6.279324 7.930074 7.156500 7.113586 5.486561 6.277989 7.099460 3.409197 1.774415 1.754869 0.000000 3.278133 3.966134 5.977351 2.840747 3.991192 4.651466 4.938344 3.769687 3.896073 6.209653 5.518444 3.189519 3.489891 2.141997 2.811674 1.096521 3.710463 5.154947 3.573343 5.565449 5.188734 5.430628 5.897755 4.149613 4.374080 6.882454 6.834258 6.167946 4.945049 6.224068 6.226617 4.080571 3.785001 2.594315 3.237365 0.000000 3.425473 3.620898 6.577920 4.456740 4.987493 6.027767 3.917886 2.630054 2.835753 4.919753 4.917669 2.675149 3.061932 2.177566 3.492902 1.090597 4.367157 6.019703 4.965145 6.674391 6.707125 6.778117 7.062903 2.671413 3.047018 5.667274 5.574287 4.665532 4.688937 5.588910 5.647062 3.756387 4.329893 3.790339 3.824561 1.772421 0.000000 4.577647 5.198959 7.309842 4.369385 5.526342 5.910508 5.281552 3.841337 4.457901 6.327892 6.098330 3.251079 4.601056 2.150731 2.777610 1.096581 5.310411 6.531908 5.049818 6.801528 6.205660 6.075044 6.227776 3.799086 4.779074 7.187550 6.792595 6.100297 5.705634 6.599603 6.964433 4.143737 3.803265 3.056605 2.639091 1.757808 1.772034 0.000000 2.079640 2.775339 2.702596 3.856068 2.071754 4.266298 4.736891 5.001721 4.078238 5.996123 4.312468 4.979526 2.733598 5.138235 5.764704 5.272064 1.089173 2.685755 3.344028 4.092791 5.674241 6.504153 7.327788 5.980082 4.773389 5.953162 6.752774 6.530894 3.639591 5.290464 4.167215 5.289136 5.943406 5.392127 6.792210 4.746025 5.236167 6.325617 0.000000 2.087873 2.555304 3.919961 2.559870 2.065005 3.904552 5.072150 4.813695 4.025425 6.415503 5.065032 4.622082 2.629019 4.339888 4.937773 4.076822 1.087947 3.343206 2.623842 4.351709 5.085758 5.965643 6.834375 5.650281 4.620974 6.603614 7.222198 6.714420 4.348878 6.044209 5.232056 5.195372 5.415665 4.414321 5.831054 3.315308 4.146804 5.028354 1.793479 0.000000 4.593769 6.754432 2.812183 4.183228 3.053331 2.123820 6.377177 6.233374 6.536923 7.784613 5.405054 5.141379 5.924575 5.107797 4.480789 6.150081 4.359088 2.148903 3.061221 1.094195 2.882350 2.941102 3.473496 7.212032 7.599824 8.163454 7.939860 8.528097 4.358512 5.603129 5.853491 4.651227 3.899941 4.096873 5.395434 5.850888 6.818671 6.861401 4.781073 5.089863 0.000000 5.149425 7.033352 2.821990 4.234882 3.060331 2.124787 7.449753 7.400151 7.386237 8.875940 6.470822 6.452149 6.466635 6.307444 5.769328 7.073685 4.408009 2.156372 3.094974 1.093525 2.940439 3.688789 4.562737 8.424117 8.390394 9.108026 9.174477 9.614165 5.416883 6.848876 6.695119 6.140692 5.408518 5.134064 6.684391 6.531416 7.698313 7.827141 4.607463 5.008610 1.782830 0.000000 5.631587 7.247620 5.563816 2.534942 3.920647 2.067563 8.111491 7.351246 7.591981 9.618717 7.775520 6.135325 6.751120 5.231686 4.265867 5.510598 5.048109 4.360303 2.557296 3.429342 1.091783 2.106738 3.213926 8.093549 8.441758 10.163856 10.008622 10.004030 6.738653 8.249338 8.369012 6.218161 4.469696 3.224616 4.715011 4.790247 6.445166 5.808323 5.870248 4.963695 3.863409 3.828373 0.000000 6.294879 8.102299 5.213625 3.769961 4.248062 2.085608 8.727080 8.200491 8.427259 10.231429 8.092531 6.973573 7.556496 6.321200 5.320746 6.869147 5.604456 4.144925 3.236480 2.821392 1.094169 2.104605 3.208173 9.055481 9.371708 10.688058 10.536884 10.774634 7.009992 8.464173 8.583497 6.818468 5.185068 4.423139 5.887552 6.220418 7.756697 7.286794 6.207355 5.772054 3.197865 2.774881 1.762263 0.000000 7.126957 9.207374 6.823521 5.702517 6.170710 4.494929 8.228052 7.436220 8.399141 9.516806 7.755518 5.952716 8.237606 5.418214 3.982135 6.470718 7.310339 5.976979 5.334697 4.861931 3.733812 2.268659 1.066492 8.000059 9.355715 10.280214 9.438898 9.990594 6.898895 7.660434 8.620959 5.455976 3.352331 3.875819 4.021575 6.466341 7.463460 6.539670 8.136820 7.677909 4.188635 5.447726 4.237514 4.234335 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0481,-.9186,.5313;2.5346,-1.5279,2.099;-.8279,-2.7999,-1.4891;-2.0381,-.0897,2.0154;-1.1559,-1.5823,.4495;-3.1319,-.6425,.0442;3.4526,.204,-1.0301;2.8169,1.3509,-.3038;3.2028,.0787,.4847;4.9138,.3322,-1.4225;2.642,-.6171,-2.0145;1.4141,1.7872,-.5654;2.2562,-.8562,1.1162;.5486,2.2452,.3476;-.8384,2.6879,-.0355;.854,2.3147,1.8193;.0915,-1.8349,1.1033;-1.493,-2.0508,-.8026;-2.1285,-.6806,.9538;-2.8398,-1.4424,-1.1347;-4.2941,.2262,.1606;-4.2467,1.3627,-.7629;-4.1995,2.2888,-1.5281;3.4976,2.1657,-.0648;4.0917,.1699,1.0967;5.3846,-.6537,-1.495;4.9994,.8188,-2.4003;5.4782,.927,-.6994;1.5879,-.683,-1.7536;2.7194,-.1686,-3.0107;3.0389,-1.6354,-2.0766;1.0926,1.7409,-1.6039;-1.0395,2.5418,-1.0992;-1.59,2.1344,.5364;-.9895,3.7487,.2005;.1785,1.6508,2.3719;1.8804,2.0331,2.0573;.6786,3.3274,2.2016;.4076,-2.8598,.9138;-.0167,-1.6526,2.1704;-2.7588,-.8305,-2.0381;-3.5844,-2.2265,-1.2978;-4.3394,.5822,1.1918;-5.1976,-.3629,-.0231;-4.1535,3.1158,-2.1998; 0.3983586 0.1855593 0.1660692 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= 659 659 659 659 659 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= 638 RedAO= T EigKep= 1.49D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 -1.85684883e+00 9.09512622e-01 -1.51820041e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003387300 -0.008132714 0.008400764 0.002733634 0.014072190 -0.012668391 0.008025850 0.008821321 0.011442355 0.001434420 -0.004774767 -0.015037180 0.003867054 0.004068220 0.000212140 -0.003761192 -0.000934405 0.000029713 0.002629300 0.000287002 0.006297779 -0.000421064 -0.008604584 0.000612789 0.001687401 0.005226967 -0.008297952 0.004128578 -0.000121457 0.000032089 -0.003156149 0.001473574 0.003148839 0.000256012 -0.000998154 0.002670041 0.007925958 -0.009145643 0.005120291 -0.000755860 -0.000931239 -0.000127741 -0.003074138 -0.000432563 0.001065604 0.001412219 0.000668499 -0.003545849 -0.004183997 0.010130379 -0.005636235 -0.005081878 -0.003498460 -0.002114955 -0.002247870 -0.000850533 0.001727470 -0.002225436 0.000939503 0.007436177 -0.005794927 -0.004409499 -0.001844470 -0.001469453 -0.001054158 -0.000094454 0.000614017 -0.003484002 0.001782375 0.000065006 -0.000217078 -0.000415153 -0.001044141 0.001279845 -0.000311709 0.000321349 0.002282054 0.000503085 -0.000249829 -0.001298427 0.001902484 0.000562314 -0.000714949 -0.001498681 -0.001393164 0.000168764 -0.002575386 0.000914624 -0.001375309 0.001626184 0.000788969 0.001994349 -0.000040363 -0.000143585 0.000526942 0.000718993 -0.000349643 0.000227911 0.001664412 -0.001414872 0.001547994 -0.001085018 0.000460233 -0.002368180 -0.000859566 -0.001770815 0.001259067 -0.000632194 0.001357700 0.000846973 0.000279586 -0.000543325 -0.002438132 -0.000457649 0.001472110 -0.000612210 0.001507505 0.000993314 -0.001869934 -0.000296338 0.000700564 -0.000629613 0.000248610 -0.000264395 0.001139959 -0.000060037 0.001382396 0.000275358 -0.001361702 -0.001216632 0.001057795 0.000875996 0.000216639 0.000601343 -0.000344257 0.015037180 0.003827071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.77824558218 -1071.77829692382 -0.000051341642 -1071.77829707221 -0.000000148391 -1071.77829740959 -0.000000337382 -1071.77829745169 -0.000000042105 -1071.77829745840 -0.000000006708 -1071.77829745870 -0.000000000295 -1071.77829745879 -0.000000000090 -1071.77829745868 0.000000000111 -1071.77829745876 -0.000000000080 -1071.77829746 10 1.067280669963e+03 -6.609708718160e+03 2.415396369780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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) PT89178.600S Sat Sep 7 13:11:27 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.011937 -0.369555 -0.400982 -0.428363 0.101167 0.113811 0.056370 0.172304 -0.307821 -0.273447 -0.648970 -0.611487 0.185045 0.849793 -0.852856 -0.781315 -0.139567 0.184138 -0.129322 -0.270107 -0.704582 1.573282 -1.367607 0.186968 0.186603 0.159359 0.162125 0.151838 0.149378 0.158637 0.163030 0.145855 0.151373 0.163795 0.161099 0.173280 0.159192 0.157852 0.240256 0.226997 0.245147 0.228848 0.233910 0.228958 0.203638 -0.00000 -19.17607 -19.13100 -19.11990 -19.11588 -14.38255 -14.36983 -10.32748 -10.31135 -10.31113 -10.27620 -10.24386 -10.23180 -10.19634 -10.18708 -10.18702 -10.18488 -10.17627 -10.17288 -10.15708 -10.15663 -10.15394 -10.15266 -10.15259 -1.12337 -1.09761 -1.07156 -1.02846 -1.00065 -0.94769 -0.88172 -0.81291 -0.80377 -0.76669 -0.74877 -0.73273 -0.71768 -0.69757 -0.68649 -0.68485 -0.65182 -0.64068 -0.59877 -0.58421 -0.55699 -0.55030 -0.53809 -0.52060 -0.51661 -0.50820 -0.49661 -0.48912 -0.47978 -0.47752 -0.46910 -0.46752 -0.46294 -0.45110 -0.44655 -0.43618 -0.43456 -0.43161 -0.42216 -0.41606 -0.40884 -0.40796 -0.40328 -0.38460 -0.38043 -0.37843 -0.37707 -0.36384 -0.35815 -0.34553 -0.33030 -0.32141 -0.31985 -0.31531 -0.30329 -0.30149 -0.29179 -0.29107 -0.28900 -0.27507 -0.27055 -0.23174 -0.03184 -0.01498 -0.00096 0.00573 0.00912 0.01220 0.01747 0.02049 0.02379 0.02831 0.03044 0.03334 0.03751 0.04280 0.04673 0.04774 0.05111 0.05460 0.05604 0.06349 0.06691 0.06779 0.07206 0.07526 0.07920 0.08217 0.08504 0.08803 0.09670 0.10065 0.10131 0.10656 0.10763 0.11214 0.11361 0.11613 0.11990 0.12241 0.12797 0.13174 0.13339 0.13580 0.13943 0.14232 0.14729 0.14848 0.15287 0.15512 0.15723 0.15783 0.15958 0.16396 0.16925 0.17030 0.17230 0.17575 0.17723 0.17981 0.18287 0.18436 0.18757 0.19224 0.19286 0.19727 0.20014 0.20173 0.20358 0.20576 0.20993 0.21138 0.21516 0.21781 0.22028 0.22311 0.22409 0.22532 0.23311 0.23420 0.23671 0.23725 0.23977 0.24580 0.24949 0.25130 0.25389 0.25620 0.25935 0.25990 0.26148 0.26252 0.26503 0.26858 0.26953 0.27627 0.28087 0.28363 0.28656 0.28865 0.29335 0.29662 0.29981 0.30232 0.30561 0.30930 0.31104 0.31314 0.31782 0.32214 0.32277 0.32507 0.32914 0.33431 0.33744 0.33899 0.34188 0.35073 0.35118 0.35167 0.35798 0.36515 0.37034 0.37221 0.37292 0.37566 0.38160 0.39258 0.39498 0.39613 0.40380 0.40734 0.41675 0.41929 0.42175 0.42743 0.43350 0.44231 0.45350 0.45484 0.46316 0.46631 0.47228 0.47743 0.47916 0.48887 0.49770 0.50545 0.51260 0.52012 0.52685 0.53423 0.54408 0.54585 0.55079 0.56373 0.57253 0.57406 0.57726 0.58364 0.59329 0.59555 0.60409 0.60859 0.61742 0.61990 0.62230 0.63258 0.63619 0.64060 0.64380 0.65285 0.65732 0.66182 0.66899 0.67281 0.67305 0.67602 0.67925 0.68867 0.69157 0.69475 0.69770 0.70151 0.70488 0.71025 0.71400 0.71671 0.72174 0.72348 0.72768 0.73313 0.74167 0.74593 0.75077 0.75498 0.75710 0.76211 0.76443 0.77319 0.77701 0.78199 0.79005 0.79360 0.80137 0.80183 0.81549 0.81758 0.82593 0.83441 0.83637 0.84312 0.85446 0.86517 0.87561 0.88207 0.89036 0.90191 0.91556 0.92124 0.94013 0.94260 0.94972 0.95650 0.97607 0.98201 0.99176 0.99777 1.01010 1.01300 1.03214 1.04177 1.05508 1.06126 1.07305 1.08668 1.09341 1.10109 1.11008 1.11836 1.12544 1.13271 1.14463 1.15750 1.16471 1.16809 1.17154 1.18875 1.19549 1.19764 1.20943 1.21383 1.21883 1.23151 1.24108 1.25242 1.25826 1.26101 1.26788 1.27694 1.28208 1.29974 1.30945 1.31437 1.32190 1.32929 1.34571 1.35772 1.36862 1.38442 1.39181 1.40123 1.40965 1.42291 1.43068 1.43831 1.44902 1.45560 1.46135 1.46936 1.47885 1.48447 1.48502 1.49517 1.50226 1.51293 1.52023 1.52655 1.53428 1.54900 1.55653 1.56284 1.56767 1.57528 1.58377 1.58925 1.59648 1.60070 1.60736 1.61364 1.61923 1.62689 1.63217 1.63805 1.64025 1.64698 1.65792 1.66195 1.66667 1.66961 1.67724 1.68115 1.68856 1.69375 1.70167 1.71067 1.71631 1.72628 1.73035 1.73506 1.74636 1.74646 1.75883 1.77167 1.78927 1.79245 1.79840 1.80193 1.80938 1.81458 1.82256 1.84036 1.84351 1.84970 1.86113 1.86433 1.87578 1.87888 1.88737 1.90465 1.91000 1.92465 1.94106 1.94367 1.95637 1.96454 1.97538 1.98270 1.98997 1.99367 2.00165 2.00949 2.02012 2.04184 2.05580 2.06386 2.07170 2.08168 2.09499 2.09784 2.12393 2.13074 2.13689 2.15147 2.16129 2.17370 2.17974 2.18882 2.19592 2.20090 2.21598 2.22634 2.23934 2.25068 2.26121 2.27126 2.31582 2.33030 2.35411 2.36057 2.39607 2.40631 2.42309 2.42500 2.44320 2.45227 2.45788 2.47693 2.48665 2.49065 2.49865 2.50583 2.50900 2.51953 2.52918 2.53566 2.53763 2.54109 2.54659 2.55519 2.56304 2.56658 2.57616 2.58502 2.59374 2.61265 2.62234 2.62637 2.63039 2.63770 2.65334 2.65444 2.66127 2.67008 2.68256 2.69102 2.69560 2.70967 2.71045 2.73038 2.74882 2.75407 2.75793 2.76815 2.76988 2.79019 2.80525 2.81204 2.81934 2.83627 2.83886 2.84596 2.85638 2.87204 2.87592 2.88098 2.89262 2.90110 2.91163 2.92217 2.92585 2.93594 2.93873 2.94131 2.95174 2.95676 2.96346 2.97886 2.99549 2.99968 3.01877 3.02096 3.02368 3.03939 3.04809 3.05941 3.08048 3.10866 3.12057 3.13644 3.15325 3.17766 3.17984 3.19711 3.22991 3.24612 3.25678 3.27182 3.28460 3.34039 3.34540 3.34801 3.35653 3.36368 3.37509 3.42318 3.48054 3.49603 3.51367 3.54254 3.54610 3.55680 3.58512 3.59690 3.60956 3.63764 3.67965 3.73039 3.74424 3.76335 3.77458 3.79138 3.80064 3.82381 3.82691 3.84851 3.85085 3.85517 3.85944 3.86397 3.87823 3.89535 3.95065 3.95542 3.99475 4.07818 4.09407 4.11376 4.13518 4.16842 4.21086 4.27880 4.31413 4.34026 4.57946 4.62306 4.69642 4.91561 4.96820 5.08095 5.08593 5.10228 5.11966 5.12940 5.22335 5.24135 5.34489 5.45526 5.66366 5.76428 5.85648 5.89220 23.56835 23.73591 23.81678 23.84994 23.86403 23.87180 23.88156 23.89547 23.90751 23.91759 23.96238 23.97424 24.00028 24.00894 24.01122 24.28577 25.12943 35.49900 35.60128 49.94697 50.00631 50.03190 50.06606 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.016177 -0.363897 -0.404402 -0.418486 0.113831 0.119389 0.091876 0.115958 -0.296053 -0.280304 -0.648397 -0.640318 0.155923 0.883966 -0.839157 -0.805172 -0.117887 0.173567 -0.173838 -0.254764 -0.683607 1.507082 -1.311656 0.187604 0.187717 0.160956 0.162902 0.152986 0.149557 0.158621 0.163229 0.146475 0.153067 0.162683 0.159037 0.174402 0.163109 0.160819 0.245906 0.224986 0.246034 0.230838 0.235716 0.229887 0.203638 -0.00000 -1.88111203e+00 9.10698087e-01 -1.59695065e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7813 2.3148 -4.0590 6.6854 -113.8783 -141.4135 -149.6660 12.4771 -1.5950 -4.0659 21.1077 -6.4276 -14.6801 12.4771 -1.5950 -4.0659 -62.2442 13.5775 -30.3488 -30.3778 -11.2300 -43.1171 -16.5581 26.8773 11.4404 29.4933 -5765.9588 -2288.3600 -1499.3437 241.3908 -63.9963 -39.4945 -99.2311 -9.6312 -23.3090 -1361.7491 -1316.1918 -629.2809 44.6374 30.3949 10.6883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7782975 2.251E-9 1.233E-5 17.419435,-5.749357,-11.670078,-7.1167497,-0.5170313,-1.8586197 C01 [X(C17H22N2O4)] -1.7262145 -1.3335269 1.4697259 -0.000046997 -0.000003645 0.000009488 -0.000007547 -0.000008944 -0.000000208 -0.000008152 -0.000005195 -0.000015841 -0.000003127 -0.000007452 -0.000006063 -0.000054253 -0.000016832 -0.000032998 0.000014309 -0.000007978 0.000004214 -0.000005124 -0.000004029 0.000016057 0.000018882 0.000008142 -0.000013647 -0.000002129 -0.000004990 0.000006444 0.000012786 -0.000000581 -0.000006569 -0.000016922 0.000003693 0.000008224 -0.000013823 -0.000000120 0.000001226 0.000056349 0.000006143 -0.000002217 0.000011978 0.000000048 0.000010040 -0.000014748 -0.000004365 0.000001755 0.000005071 -0.000001860 -0.000016478 0.000035432 0.000010332 0.000000573 0.000003285 -0.000012180 0.000033859 0.000023863 0.000035331 0.000031078 0.000009283 0.000007992 0.000004335 -0.000022762 -0.000001449 -0.000010229 -0.000000032 -0.000004310 -0.000004796 0.000002368 0.000001742 -0.000002416 -0.000004554 -0.000004503 0.000001991 -0.000004248 0.000013341 -0.000005295 -0.000005215 -0.000001681 -0.000001224 -0.000002858 0.000004673 -0.000000800 -0.000005406 0.000000649 0.000003580 0.000005967 0.000004045 -0.000003283 0.000002455 -0.000000560 -0.000006826 -0.000000322 -0.000001640 0.000000789 0.000001432 0.000002273 -0.000002593 0.000003088 0.000000648 -0.000003380 0.000001419 0.000001113 -0.000003720 0.000007430 0.000002284 0.000001842 0.000000270 0.000003260 0.000004271 -0.000003210 -0.000002246 0.000001265 -0.000001603 0.000005910 0.000002925 -0.000000550 -0.000001387 -0.000001240 -0.000003445 -0.000008893 0.000004797 0.000001920 -0.000000160 -0.000005964 -0.000000200 -0.000000474 -0.000006050 0.000006301 -0.000003021 0.000003955 0.000002686 -0.000002325 -0.000000996 0.000000652 -0.000000801 0.000000128 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9755,1.0619,-.3953;2.3407,2.0533,-1.8757;-1.0146,2.4094,1.9208;-2.0577,.1466,-1.937;-1.2806,1.4705,-.1757;-3.1371,.278,.1137;3.5308,-.0245,.935;2.9912,-1.1091,.0522;3.2203,.3007,-.5382;5.0095,-.0563,1.2786;2.6737,.549,2.0472;1.649,-1.7248,.2673;2.1639,1.2156,-1.0029;.805,-2.1282,-.6905;-.5168,-2.7669,-.3566;1.0678,-1.9426,-2.1604;-.0872,1.9483,-.8039;-1.6225,1.7067,1.1389;-2.1728,.558,-.7959;-2.8892,.9172,1.3962;-4.2085,-.6804,-.1151;-4.0162,-1.9319,.6223;-3.8506,-2.9525,1.2356;3.7427,-1.8025,-.3202;4.0935,.3967,-1.1718;5.3802,.9514,1.4935;5.1757,-.673,2.1686;5.6073,-.4726,.4635;1.6104,.5425,1.8171;2.8286,-.0339,2.9613;2.9673,1.5823,2.258;1.3585,-1.8696,1.3059;-.6969,-2.8047,.7202;-1.3388,-2.2155,-.8242;-.5673,-3.7899,-.7499;.3109,-1.2777,-2.5933;2.0521,-1.5222,-2.3695;.9835,-2.8988,-2.6905;.1296,2.9604,-.4648;-.2111,1.9186,-1.8844;-2.7173,.188,2.1937;-3.7036,1.5851,1.6901;-4.2511,-.8797,-1.1877;-5.1605,-.224,.172;-3.6993,-3.862,1.7717; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Imiprothrin_RS CONF28 octanol EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9755,1.0619,-.3953;2.3407,2.0533,-1.8757;-1.0146,2.4094,1.9208;-2.0577,.1466,-1.937;-1.2806,1.4705,-.1757;-3.1371,.278,.1137;3.5308,-.0245,.935;2.9912,-1.1091,.0522;3.2203,.3007,-.5382;5.0095,-.0563,1.2786;2.6737,.549,2.0472;1.649,-1.7248,.2673;2.1639,1.2156,-1.0029;.805,-2.1282,-.6905;-.5168,-2.7669,-.3566;1.0678,-1.9426,-2.1604;-.0872,1.9483,-.8039;-1.6225,1.7067,1.1389;-2.1728,.558,-.7959;-2.8892,.9172,1.3962;-4.2085,-.6804,-.1151;-4.0162,-1.9319,.6223;-3.8506,-2.9525,1.2356;3.7427,-1.8025,-.3202;4.0935,.3967,-1.1718;5.3802,.9514,1.4935;5.1757,-.673,2.1686;5.6073,-.4726,.4635;1.6104,.5425,1.8171;2.8286,-.0339,2.9613;2.9673,1.5823,2.258;1.3585,-1.8696,1.3059;-.6969,-2.8047,.7202;-1.3388,-2.2155,-.8242;-.5673,-3.7899,-.7499;.3109,-1.2777,-2.5933;2.0521,-1.5222,-2.3695;.9835,-2.8988,-2.6905;.1296,2.9604,-.4648;-.2111,1.9186,-1.8844;-2.7173,.188,2.1937;-3.7036,1.5851,1.6901;-4.2511,-.8797,-1.1877;-5.1605,-.224,.172;-3.6993,-3.862,1.7717; Optimization Imiprothrin_RS CONF28 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3436 1.4429 1.2226 1.2144 1.2184 1.4308 1.3787 1.4189 1.3548 1.4543 1.4556 1.499 1.5404 1.5184 1.5167 1.5456 1.4923 1.0883 1.4727 1.0831 1.095 1.0955 1.0932 1.0879 1.0952 1.0947 1.3388 1.0881 1.5055 1.5047 1.0924 1.0947 1.0972 1.0965 1.0906 1.0966 1.0892 1.0879 1.5146 1.0942 1.0935 1.4652 1.0918 1.0942 1.2022 1.0665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.9395 124.6266 123.1848 111.7805 112.3291 123.6712 123.6059 117.9524 120.1332 114.653 120.4988 113.1001 122.5085 114.4532 124.3864 110.3716 114.0538 125.2799 114.5621 125.5091 115.0769 109.7958 110.7845 110.0811 111.8259 107.8929 108.1614 107.9623 113.2678 109.3192 110.2775 108.1488 107.9727 107.6819 126.03 115.6336 118.3222 121.9463 114.8789 123.1746 121.5109 123.4759 114.9801 112.2122 110.5375 110.8863 108.3414 108.2697 106.3765 109.8736 113.1135 110.5637 108.268 106.5503 108.2291 106.5419 109.6409 110.3823 109.8581 109.3882 110.931 126.0857 127.6497 106.2644 124.547 128.7724 106.6759 102.8172 112.118 112.2407 109.8682 110.5006 109.1601 112.7489 107.6568 108.938 110.1014 109.7858 107.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.5508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8402 179.5775 180.5188 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -0.969 179.1768 171.6555 -69.5121 52.9844 79.4896 -39.2008 -161.1905 -92.5677 148.7419 26.7522 4.7225 -175.1443 177.5685 -2.2983 -4.0691 176.6645 -177.0357 3.698 177.1712 -3.6039 4.1558 -176.6193 2.2072 -115.7424 120.9625 175.2279 57.2783 -66.0168 105.6161 -16.0231 -132.2475 -66.622 171.7389 55.5144 141.4732 -3.6867 -3.7693 -148.9291 -136.9321 4.2826 3.5421 144.7568 153.1768 -87.5711 32.4367 84.1662 -156.5818 -36.5739 -59.2377 60.0143 -179.9778 -31.2762 89.3903 -152.4036 40.8833 161.5498 -80.2441 -178.081 -57.4145 60.7916 -1.7666 -144.2555 139.5843 -2.9046 143.782 -37.6193 69.1882 -112.213 -70.9332 107.6656 -45.2493 134.8985 27.9007 -151.9516 172.0158 -7.8364 178.6129 -3.5845 0.048 177.8506 2.7084 123.7692 -118.5068 -175.2697 -54.2089 63.5152 -116.2805 4.8297 126.3894 61.6529 -177.2369 -55.6772 -179.7449 -60.2207 60.2894 0.1192 119.6434 -119.8465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00107 0.00162 0.00183 0.00215 0.00254 0.00286 0.00319 0.00421 0.00548 0.00643 0.01013 0.01555 0.01804 0.01973 0.02013 0.02079 0.02246 0.02606 0.02868 0.03213 0.03340 0.03803 0.04313 0.04430 0.04492 0.04552 0.04575 0.04668 0.04712 0.05081 0.05139 0.05461 0.05499 0.05594 0.05746 0.05812 0.05886 0.05956 0.06305 0.06374 0.07234 0.07388 0.07522 0.08627 0.08965 0.09449 0.09789 0.10220 0.10420 0.11900 0.12060 0.12074 0.12345 0.12426 0.13807 0.13821 0.13876 0.14096 0.14224 0.14239 0.14526 0.14774 0.14808 0.15118 0.15464 0.16161 0.16554 0.16749 0.17456 0.18196 0.18441 0.19673 0.20033 0.21073 0.21514 0.21792 0.21964 0.22603 0.23311 0.24379 0.24668 0.25439 0.26139 0.26653 0.27570 0.28985 0.29986 0.31031 0.31604 0.31609 0.31957 0.32074 0.32431 0.32541 0.32682 0.32811 0.32922 0.32991 0.33057 0.33174 0.33357 0.33536 0.33850 0.33915 0.33995 0.34026 0.34095 0.34308 0.34385 0.34655 0.34681 0.34940 0.35246 0.35500 0.35734 0.37302 0.37842 0.39184 0.40204 0.40324 0.43846 0.45440 0.60957 0.75733 0.78758 0.79041 0.81478 1.08739 Angle between quadratic step and forces= 78.05 degrees. 1 2 3 0.00190901 0.00000184 0.00000000 0.00000116 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.53910 2.72677 2.31035 2.29484 2.30246 2.70378 2.60540 2.68142 2.56029 2.74826 2.75069 2.83272 2.91088 2.86931 2.86621 2.92074 2.81995 2.05652 2.78303 2.04677 2.06922 2.07014 2.06582 2.05581 2.06966 2.06866 2.52993 2.05625 2.84495 2.84342 2.06428 2.06875 2.07338 2.07212 2.06093 2.07224 2.05824 2.05592 2.86220 2.06773 2.06646 2.76882 2.06317 2.06768 2.27181 2.01538 2.04098 2.17514 2.14998 1.95094 1.96051 2.15847 2.15733 2.05866 2.09672 2.00107 2.10310 1.97397 2.13818 1.99758 2.17095 1.92635 1.99061 2.18655 1.99949 2.19055 2.00847 1.91630 1.93355 1.92128 1.95173 1.88309 1.88777 1.88430 1.97690 1.90798 1.92471 1.88755 1.88448 1.87940 2.19964 2.01819 2.06511 2.12836 2.00502 2.14980 2.12076 2.15506 2.00678 1.95847 1.92924 1.93533 1.89091 1.88966 1.85662 1.91766 1.97420 1.92970 1.88963 1.85965 1.88895 1.85951 1.91360 1.92653 1.91739 1.90918 1.93611 2.20061 2.22791 1.85466 2.17375 2.24750 1.86185 1.79450 1.95683 1.95897 1.91756 1.92860 1.90520 1.96784 1.87896 1.90133 1.92163 1.91612 1.87532 3.13375 3.13880 3.13422 3.15065 -0.01691 3.12722 2.99595 -1.21321 0.92475 1.38735 -0.68418 -2.81331 -1.61561 2.59604 0.46691 0.08242 -3.05684 3.09916 -0.04011 -0.07102 3.08338 -3.08986 0.06454 3.09222 -0.06290 0.07253 -3.08259 0.03852 -2.02009 2.11119 3.05830 0.99970 -1.15221 1.84335 -0.27966 -2.30815 -1.16277 2.99741 0.96891 2.46917 -0.06434 -0.06579 -2.59930 -2.38992 0.07475 0.06182 2.52648 2.67344 -1.52840 0.56613 1.46898 -2.73287 -0.63834 -1.03389 1.04745 -3.14121 -0.54587 1.56016 -2.65994 0.71355 2.81958 -1.40052 -3.10810 -1.00207 1.06101 -0.03083 -2.51773 2.43621 -0.05069 2.50947 -0.65658 1.20756 -1.95849 -1.23802 1.87912 -0.78975 2.35442 0.48696 -2.65206 3.00224 -0.13677 3.11738 -0.06256 0.00084 3.10408 0.04727 2.16018 -2.06833 -3.05903 -0.94612 1.10855 -2.02948 0.08429 2.20591 1.07605 -3.09337 -0.97175 -3.13714 -1.05105 1.05225 0.00208 2.08817 -2.09172 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 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-0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00005 -0.00015 0.00001 -0.00002 -0.00000 0.00000 0.00008 -0.00002 0.00000 -0.00012 0.00005 0.00006 -0.00012 0.00009 -0.00007 0.00015 -0.00002 0.00019 0.00008 -0.00013 0.00009 -0.00014 -0.00004 -0.00000 -0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00006 -0.00001 0.00007 0.00000 0.00002 0.00006 -0.00008 0.00001 -0.00008 0.00004 0.00003 -0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00011 0.00006 -0.00001 0.00006 -0.00012 0.00001 0.00003 -0.00000 0.00002 0.00006 -0.00007 0.00006 0.00001 0.00004 -0.00011 0.00005 -0.00005 0.00005 0.00000 0.00004 -0.00008 0.00004 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00005 -0.00009 -0.00004 0.00006 -0.00003 0.00005 0.00007 -0.00015 0.00004 -0.00002 -0.00004 -0.00007 0.00010 0.00069 0.00074 0.00085 -0.00164 -0.00170 -0.00172 -0.00016 -0.00022 -0.00024 0.00109 0.00101 -0.00024 -0.00032 -0.00121 -0.00125 0.00011 0.00007 0.00019 0.00023 -0.00050 -0.00045 -0.00041 -0.00041 -0.00046 0.00027 0.00027 0.00022 0.00063 0.00076 0.00067 -0.00012 0.00000 -0.00008 0.00018 0.00028 0.00010 0.00020 -0.00022 -0.00005 -0.00021 -0.00005 -0.00070 -0.00072 -0.00071 -0.00063 -0.00065 -0.00063 -0.00063 -0.00065 -0.00064 -0.00055 -0.00052 -0.00054 -0.00055 -0.00052 -0.00053 -0.00061 -0.00058 -0.00059 -0.00043 -0.00008 -0.00033 0.00002 -0.00100 -0.00097 -0.00091 -0.00088 -0.00107 -0.00104 0.00092 0.00110 0.00097 0.00114 0.00070 0.00088 -0.00001 -0.00020 -0.00004 -0.00023 0.00113 0.00121 0.00123 0.00130 0.00138 0.00140 0.00293 0.00285 0.00296 0.00275 0.00267 0.00278 0.00035 0.00034 0.00040 0.00042 0.00041 0.00048 0.00012 -0.00007 -0.00002 -0.00003 0.00003 0.00011 0.00007 -0.00015 -0.00001 -0.00000 0.00004 0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00005 -0.00015 0.00001 -0.00002 -0.00000 0.00000 0.00008 -0.00002 0.00000 -0.00012 0.00005 0.00006 -0.00012 0.00009 -0.00007 0.00015 -0.00002 0.00019 0.00008 -0.00013 0.00009 -0.00014 -0.00004 -0.00000 -0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00006 -0.00001 0.00007 0.00000 0.00002 0.00006 -0.00008 0.00001 -0.00008 0.00004 0.00003 -0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00011 0.00006 -0.00001 0.00006 -0.00012 0.00001 0.00003 -0.00000 0.00002 0.00006 -0.00007 0.00006 0.00001 0.00004 -0.00011 0.00005 -0.00005 0.00005 0.00000 0.00004 -0.00008 0.00004 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00005 -0.00009 -0.00004 0.00006 -0.00003 0.00005 0.00007 -0.00015 0.00004 -0.00002 -0.00004 -0.00007 0.00010 0.00069 0.00074 0.00085 -0.00164 -0.00170 -0.00172 -0.00016 -0.00022 -0.00024 0.00109 0.00101 -0.00024 -0.00032 -0.00121 -0.00125 0.00011 0.00007 0.00019 0.00023 -0.00050 -0.00045 -0.00041 -0.00041 -0.00046 0.00027 0.00027 0.00022 0.00063 0.00076 0.00067 -0.00012 0.00000 -0.00008 0.00018 0.00028 0.00010 0.00020 -0.00022 -0.00005 -0.00021 -0.00005 -0.00070 -0.00072 -0.00071 -0.00063 -0.00065 -0.00063 -0.00063 -0.00065 -0.00064 -0.00055 -0.00052 -0.00054 -0.00055 -0.00052 -0.00053 -0.00061 -0.00058 -0.00059 -0.00043 -0.00008 -0.00033 0.00002 -0.00100 -0.00097 -0.00091 -0.00088 -0.00107 -0.00104 0.00092 0.00110 0.00097 0.00114 0.00070 0.00088 -0.00001 -0.00020 -0.00004 -0.00023 0.00113 0.00121 0.00123 0.00130 0.00138 0.00140 0.00293 0.00285 0.00296 0.00275 0.00267 0.00278 0.00034 0.00034 0.00040 0.00042 0.00041 0.00048 2.53922 2.72670 2.31034 2.29481 2.30249 2.70389 2.60547 2.68127 2.56028 2.74826 2.75073 2.83272 2.91088 2.86932 2.86621 2.92070 2.81999 2.05652 2.78298 2.04677 2.06921 2.07013 2.06581 2.05577 2.06965 2.06865 2.52991 2.05625 2.84499 2.84346 2.06426 2.06874 2.07337 2.07214 2.06091 2.07219 2.05823 2.05592 2.86215 2.06771 2.06647 2.76882 2.06316 2.06767 2.27181 2.01538 2.04093 2.17499 2.14999 1.95092 1.96051 2.15847 2.15741 2.05863 2.09672 2.00095 2.10315 1.97403 2.13806 1.99767 2.17088 1.92650 1.99059 2.18674 1.99956 2.19042 2.00856 1.91616 1.93351 1.92128 1.95171 1.88309 1.88781 1.88432 1.97687 1.90792 1.92470 1.88762 1.88448 1.87942 2.19970 2.01811 2.06512 2.12829 2.00506 2.14983 2.12076 2.15509 2.00675 1.95845 1.92926 1.93523 1.89098 1.88966 1.85668 1.91753 1.97422 1.92973 1.88963 1.85967 1.88901 1.85944 1.91366 1.92655 1.91743 1.90908 1.93616 2.20056 2.22796 1.85466 2.17379 2.24743 1.86188 1.79448 1.95683 1.95894 1.91757 1.92858 1.90526 1.96775 1.87892 1.90138 1.92160 1.91617 1.87539 3.13361 3.13884 3.13420 3.15061 -0.01698 3.12733 2.99665 -1.21247 0.92561 1.38571 -0.68588 -2.81503 -1.61578 2.59581 0.46667 0.08351 -3.05583 3.09891 -0.04043 -0.07223 3.08213 -3.08975 0.06461 3.09241 -0.06267 0.07204 -3.08304 0.03812 -2.02050 2.11074 3.05857 0.99996 -1.15199 1.84398 -0.27890 -2.30748 -1.16289 2.99741 0.96883 2.46936 -0.06406 -0.06569 -2.59910 -2.39013 0.07469 0.06161 2.52643 2.67274 -1.52912 0.56542 1.46835 -2.73351 -0.63897 -1.03453 1.04679 3.14134 -0.54643 1.55963 -2.66048 0.71300 2.81905 -1.40106 -3.10871 -1.00265 1.06042 -0.03126 -2.51781 2.43587 -0.05067 2.50847 -0.65755 1.20665 -1.95937 -1.23909 1.87808 -0.78883 2.35552 0.48792 -2.65091 3.00294 -0.13589 3.11737 -0.06276 0.00080 3.10385 0.04840 2.16139 -2.06710 -3.05773 -0.94474 1.10995 -2.02655 0.08714 2.20887 1.07880 -3.09070 -0.96897 -3.13679 -1.05071 1.05265 0.00250 2.08859 -2.09124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.009209 0.001908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.461251e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2055.3032338653 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 -0.0539840036 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.244651 0.000000 3.337763 5.079224 0.000000 3.523478 4.794293 4.592534 0.000000 2.303222 4.042676 2.312544 2.336391 0.000000 4.217388 6.092228 3.509086 2.321128 2.225385 0.000000 3.078963 3.692454 5.249479 6.285726 5.159307 6.725103 0.000000 2.996079 3.760424 5.649628 5.570044 4.995391 6.283549 1.499009 0.000000 2.374701 2.373621 5.331809 5.462467 4.664527 6.390777 1.540371 1.545589 0.000000 4.508389 4.639236 6.540793 7.767063 6.634068 8.236206 1.518375 2.585776 2.574759 0.000000 3.018708 4.214580 4.132878 6.198573 4.628875 6.129991 1.516731 2.613474 2.654182 2.532394 0.000000 2.942445 4.398271 5.188495 4.701160 4.357516 5.190433 2.622629 1.492253 2.687164 3.885850 3.064031 0.000000 1.343633 1.222586 4.480699 4.453966 3.551603 5.497872 2.676212 2.683643 1.472716 3.862672 3.163422 3.244153 0.000000 3.208237 4.609573 5.542570 3.863183 4.191066 4.687881 3.807620 2.523769 3.428838 5.084088 4.260797 1.338783 3.622914 0.000000 4.109460 5.805778 5.677048 3.655275 4.309438 4.044530 5.056887 3.901411 4.838338 6.368757 5.191598 2.483080 4.844000 1.505485 0.000000 3.485785 4.203382 6.319203 3.766110 4.593732 5.270931 4.396260 3.047852 3.506769 5.560731 5.146881 2.505722 3.537716 1.504672 2.538460 0.000000 1.442944 2.656022 2.914928 2.900539 1.430780 3.596356 4.472860 4.422376 3.704729 5.859326 4.208243 4.201620 2.375746 4.174600 4.755856 4.279406 0.000000 3.085237 4.991435 1.214377 3.476286 1.378717 2.320860 5.440155 5.513210 5.314332 6.863709 4.541171 4.820487 4.377823 4.893452 4.844821 5.607116 2.487931 0.000000 3.213405 4.875810 3.485704 1.218409 1.418944 1.354848 5.988915 5.492271 5.405417 7.501090 5.618889 4.576813 4.391202 4.011728 3.740333 4.314588 2.506582 2.316475 0.000000 4.262127 6.272762 2.452706 3.520756 2.316160 1.454319 6.505078 6.363249 6.438025 7.959294 5.612911 5.371162 5.601678 5.222644 4.719484 6.040300 3.708736 1.514609 2.334063 0.000000 5.476055 7.311950 4.888027 2.937567 3.633538 1.455600 7.837706 7.214316 7.505256 9.343582 7.317852 5.962063 6.707519 5.249945 4.247365 5.797832 4.936581 3.736085 2.478138 2.564592 0.000000 5.908846 7.907691 5.435304 3.834851 4.438054 2.432076 7.790582 7.078478 7.661506 9.241824 7.275960 5.680028 7.123340 5.000572 3.728446 5.795679 5.703259 4.385908 3.407174 3.160164 1.465195 0.000000 6.485827 8.548133 6.104347 4.783815 5.306571 3.493420 7.946633 7.183892 7.983006 9.321548 7.448894 5.717525 7.652387 5.105271 3.699171 6.061580 6.507025 5.165527 4.389276 3.990663 2.667348 1.202191 0.000000 3.983472 4.387777 6.737584 6.329175 5.997220 7.200550 2.186760 1.088265 2.178121 2.685233 3.503892 2.176001 3.473869 2.978797 4.367436 3.249750 5.382498 6.574870 6.386815 7.370557 8.032568 7.816990 7.835892 0.000000 3.281432 2.512403 6.301456 6.203745 5.570112 7.344944 2.221008 2.231811 1.083102 2.654919 3.521478 3.542287 2.102957 4.173922 5.650510 3.950323 4.474537 6.303010 6.279677 7.458138 8.438028 8.626061 8.951118 2.384340 0.000000 4.793899 4.669541 6.572808 8.230379 6.886325 8.654531 2.164351 3.468518 3.035837 1.094985 2.791668 4.752637 4.079998 5.931792 7.212685 6.350032 6.013695 7.052184 7.902155 8.269987 9.858625 9.867309 10.025681 3.681744 3.011154 0.000000 5.217787 5.641490 6.919741 8.357675 7.195395 8.615631 2.155859 3.072719 3.478287 1.095470 2.787141 4.142356 4.764043 5.421713 6.570039 6.101368 6.588283 7.275885 8.018995 8.256367 9.658037 9.405660 9.356324 3.086035 3.670633 1.770912 0.000000 4.954382 4.745807 7.367451 8.055972 7.185167 8.783470 2.175949 2.723684 2.701672 1.093187 3.486780 4.156301 4.105736 5.209102 6.590952 5.445431 6.316211 7.581213 7.948459 8.659752 9.834981 9.734774 9.808045 2.420682 2.391931 1.772078 1.770239 0.000000 2.359616 4.056229 3.222890 5.263655 3.631872 5.050787 2.188055 2.783775 2.863214 3.493163 1.087885 2.746653 2.951652 3.750947 4.494700 4.721294 3.424661 3.502436 4.597968 4.534751 6.252079 6.261700 6.509704 3.822851 3.888550 3.805642 3.783141 4.340232 0.000000 3.987680 5.290694 4.671463 6.921166 5.384158 6.617781 2.144550 3.105749 3.537279 2.754729 1.095219 3.392397 4.209317 4.670823 5.446946 5.742389 5.158302 5.114954 6.283393 6.003887 7.707259 7.478215 7.490501 3.838278 4.343766 3.104183 2.558508 3.762033 1.767838 0.000000 3.358321 4.207371 4.080902 6.701552 4.896956 6.600235 2.156305 3.479939 3.086286 2.795450 1.094685 4.078954 3.378381 5.209334 6.155552 5.962799 4.340441 4.725905 6.066040 5.956813 7.889458 7.987147 8.251932 4.325000 3.799634 2.608489 3.157738 3.796325 1.765435 1.768090 0.000000 3.410903 5.145531 4.931538 5.123707 4.507312 5.122831 2.874189 2.194481 3.402603 4.076620 2.851179 1.088122 3.936745 2.087728 2.661869 3.479154 4.595445 4.658778 4.772920 5.081078 5.867202 5.418312 5.320913 2.886730 4.330793 4.916029 4.092355 4.551222 2.478553 2.876024 3.925662 0.000000 4.357901 6.290116 5.360021 4.197986 4.406849 3.978086 5.064497 4.113745 5.154805 6.358337 4.936536 2.621891 5.226496 2.168677 1.092371 3.486337 5.028523 4.624400 3.972962 4.372201 4.188227 3.433527 3.198971 4.668689 6.064400 7.185893 6.413223 6.726605 4.210807 5.012878 5.919243 2.332805 0.000000 4.034904 5.732916 5.387931 2.708275 3.742970 3.214119 5.622125 4.554173 5.215233 7.027408 5.655723 3.218501 4.906440 2.149722 1.094734 2.766084 4.347881 4.395183 2.896235 4.140990 3.330792 3.056354 3.330962 5.123083 6.037761 7.781086 7.333116 7.276241 4.825031 6.037897 6.516568 3.454288 1.773227 0.000000 5.103497 6.623220 6.764967 4.373436 5.339463 4.888444 5.814830 4.526917 5.578966 7.011137 6.095453 3.195543 5.707811 2.155941 1.097186 2.841735 5.758564 5.907103 4.635038 5.670464 4.830068 4.150878 3.927244 4.765580 6.279324 7.930074 7.156500 7.113586 5.486561 6.277989 7.099460 3.409197 1.774415 1.754869 0.000000 3.278133 3.966134 5.977351 2.840747 3.991192 4.651466 4.938344 3.769687 3.896073 6.209653 5.518444 3.189519 3.489891 2.141997 2.811674 1.096521 3.710463 5.154947 3.573343 5.565449 5.188734 5.430628 5.897755 4.149613 4.374080 6.882454 6.834258 6.167946 4.945049 6.224068 6.226617 4.080571 3.785001 2.594315 3.237365 0.000000 3.425473 3.620898 6.577920 4.456740 4.987493 6.027767 3.917886 2.630054 2.835753 4.919753 4.917669 2.675149 3.061932 2.177566 3.492902 1.090597 4.367157 6.019703 4.965145 6.674391 6.707125 6.778117 7.062903 2.671413 3.047018 5.667274 5.574287 4.665532 4.688937 5.588910 5.647062 3.756387 4.329893 3.790339 3.824561 1.772421 0.000000 4.577647 5.198959 7.309842 4.369385 5.526342 5.910508 5.281552 3.841337 4.457901 6.327892 6.098330 3.251079 4.601056 2.150731 2.777610 1.096581 5.310411 6.531908 5.049818 6.801528 6.205660 6.075044 6.227776 3.799086 4.779074 7.187550 6.792595 6.100297 5.705634 6.599603 6.964433 4.143737 3.803265 3.056605 2.639091 1.757808 1.772034 0.000000 2.079640 2.775339 2.702596 3.856068 2.071754 4.266298 4.736891 5.001721 4.078238 5.996123 4.312468 4.979526 2.733598 5.138235 5.764704 5.272064 1.089173 2.685755 3.344028 4.092791 5.674241 6.504153 7.327788 5.980082 4.773389 5.953162 6.752774 6.530894 3.639591 5.290464 4.167215 5.289136 5.943406 5.392127 6.792210 4.746025 5.236167 6.325617 0.000000 2.087873 2.555304 3.919961 2.559870 2.065005 3.904552 5.072150 4.813695 4.025425 6.415503 5.065032 4.622082 2.629019 4.339888 4.937773 4.076822 1.087947 3.343206 2.623842 4.351709 5.085758 5.965643 6.834375 5.650281 4.620974 6.603614 7.222198 6.714420 4.348878 6.044209 5.232056 5.195372 5.415665 4.414321 5.831054 3.315308 4.146804 5.028354 1.793479 0.000000 4.593769 6.754432 2.812183 4.183228 3.053331 2.123820 6.377177 6.233374 6.536923 7.784613 5.405054 5.141379 5.924575 5.107797 4.480789 6.150081 4.359088 2.148903 3.061221 1.094195 2.882350 2.941102 3.473496 7.212032 7.599824 8.163454 7.939860 8.528097 4.358512 5.603129 5.853491 4.651227 3.899941 4.096873 5.395434 5.850888 6.818671 6.861401 4.781073 5.089863 0.000000 5.149425 7.033352 2.821990 4.234882 3.060331 2.124787 7.449753 7.400151 7.386237 8.875940 6.470822 6.452149 6.466635 6.307444 5.769328 7.073685 4.408009 2.156372 3.094974 1.093525 2.940439 3.688789 4.562737 8.424117 8.390394 9.108026 9.174477 9.614165 5.416883 6.848876 6.695119 6.140692 5.408518 5.134064 6.684391 6.531416 7.698313 7.827141 4.607463 5.008610 1.782830 0.000000 5.631587 7.247620 5.563816 2.534942 3.920647 2.067563 8.111491 7.351246 7.591981 9.618717 7.775520 6.135325 6.751120 5.231686 4.265867 5.510598 5.048109 4.360303 2.557296 3.429342 1.091783 2.106738 3.213926 8.093549 8.441758 10.163856 10.008622 10.004030 6.738653 8.249338 8.369012 6.218161 4.469696 3.224616 4.715011 4.790247 6.445166 5.808323 5.870248 4.963695 3.863409 3.828373 0.000000 6.294879 8.102299 5.213625 3.769961 4.248062 2.085608 8.727080 8.200491 8.427259 10.231429 8.092531 6.973573 7.556496 6.321200 5.320746 6.869147 5.604456 4.144925 3.236480 2.821392 1.094169 2.104605 3.208173 9.055481 9.371708 10.688058 10.536884 10.774634 7.009992 8.464173 8.583497 6.818468 5.185068 4.423139 5.887552 6.220418 7.756697 7.286794 6.207355 5.772054 3.197865 2.774881 1.762263 0.000000 7.126957 9.207374 6.823521 5.702517 6.170710 4.494929 8.228052 7.436220 8.399141 9.516806 7.755518 5.952716 8.237606 5.418214 3.982135 6.470718 7.310339 5.976979 5.334697 4.861931 3.733812 2.268659 1.066492 8.000059 9.355715 10.280214 9.438898 9.990594 6.898895 7.660434 8.620959 5.455976 3.352331 3.875819 4.021575 6.466341 7.463460 6.539670 8.136820 7.677909 4.188635 5.447726 4.237514 4.234335 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0481,-.9186,.5313;2.5346,-1.5279,2.099;-.8279,-2.7999,-1.4891;-2.0381,-.0897,2.0154;-1.1559,-1.5823,.4495;-3.1319,-.6425,.0442;3.4526,.204,-1.0301;2.8169,1.3509,-.3038;3.2028,.0787,.4847;4.9138,.3322,-1.4225;2.642,-.6171,-2.0145;1.4141,1.7872,-.5654;2.2562,-.8562,1.1162;.5486,2.2452,.3476;-.8384,2.6879,-.0355;.854,2.3147,1.8193;.0915,-1.8349,1.1033;-1.493,-2.0508,-.8026;-2.1285,-.6806,.9538;-2.8398,-1.4424,-1.1347;-4.2941,.2262,.1606;-4.2467,1.3627,-.7629;-4.1995,2.2888,-1.5281;3.4976,2.1657,-.0648;4.0917,.1699,1.0967;5.3846,-.6537,-1.495;4.9994,.8188,-2.4003;5.4782,.927,-.6994;1.5879,-.683,-1.7536;2.7194,-.1686,-3.0107;3.0389,-1.6354,-2.0766;1.0926,1.7409,-1.6039;-1.0395,2.5418,-1.0992;-1.59,2.1344,.5364;-.9895,3.7487,.2005;.1785,1.6508,2.3719;1.8804,2.0331,2.0573;.6786,3.3274,2.2016;.4076,-2.8598,.9138;-.0167,-1.6526,2.1704;-2.7588,-.8305,-2.0381;-3.5844,-2.2265,-1.2978;-4.3394,.5822,1.1918;-5.1976,-.3629,-.0231;-4.1535,3.1158,-2.1998; 0.3983586 0.1855593 0.1660692 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= 638 RedAO= T EigKep= 1.49D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77829745890 -1071.77829746 1 1.067280669680e+03 -6.609708717411e+03 2.415396369313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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. 13936 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 1.96D+02 3.22D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 4.18D+01 1.08D+00. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 4.36D-01 6.74D-02. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 1.69D-03 4.49D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 4.24D-06 1.41D-04. 114 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 7.32D-09 5.52D-06. 36 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 9.86D-12 3.99D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.23D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-14 Solved reduced A of dimension 828 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.427 -24.918 280.026 -2.329 -0.208 303.157 304.547 -21.761 304.303 -4.752 -5.171 342.746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52336.500S Sat Sep 7 15:03:13 2024 -19.17607 -19.13100 -19.11990 -19.11588 -14.38255 -14.36983 -10.32748 -10.31135 -10.31113 -10.27620 -10.24386 -10.23180 -10.19634 -10.18708 -10.18702 -10.18488 -10.17627 -10.17288 -10.15708 -10.15663 -10.15394 -10.15266 -10.15259 -1.12337 -1.09761 -1.07156 -1.02846 -1.00065 -0.94769 -0.88172 -0.81291 -0.80377 -0.76669 -0.74877 -0.73273 -0.71768 -0.69757 -0.68649 -0.68485 -0.65182 -0.64068 -0.59877 -0.58421 -0.55699 -0.55030 -0.53809 -0.52060 -0.51661 -0.50820 -0.49661 -0.48912 -0.47978 -0.47752 -0.46910 -0.46752 -0.46294 -0.45110 -0.44655 -0.43618 -0.43456 -0.43161 -0.42216 -0.41606 -0.40884 -0.40796 -0.40328 -0.38460 -0.38043 -0.37843 -0.37707 -0.36384 -0.35815 -0.34553 -0.33030 -0.32141 -0.31985 -0.31531 -0.30329 -0.30149 -0.29179 -0.29107 -0.28900 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.016177 -0.363897 -0.404402 -0.418486 0.113831 0.119389 0.091876 0.115957 -0.296053 -0.280304 -0.648397 -0.640318 0.155923 0.883965 -0.839157 -0.805172 -0.117887 0.173567 -0.173838 -0.254764 -0.683607 1.507082 -1.311657 0.187604 0.187717 0.160956 0.162902 0.152986 0.149557 0.158621 0.163229 0.146475 0.153067 0.162683 0.159037 0.174402 0.163109 0.160819 0.245906 0.224986 0.246034 0.230838 0.235716 0.229887 0.203638 -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 O O O O N N C C C C C C C C C C C C C C C C C 0.016177 -0.363897 -0.404402 -0.418486 0.113831 0.119389 0.091876 0.303561 -0.108336 0.196540 -0.176990 -0.493842 0.155923 0.883965 -0.364370 -0.306841 0.353005 0.173567 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98.7198 108.3941 127.6606 135.8844 153.6185 174.5277 182.1157 195.5014 207.2960 224.1677 228.5992 245.4882 259.5815 271.2517 281.4992 312.7519 328.0555 340.4942 344.6255 378.1176 393.8664 411.3274 422.4928 464.1914 477.9805 497.1827 519.1375 581.5641 596.1227 605.5629 655.9856 665.3209 666.3600 696.9517 723.6905 736.0621 759.1848 783.3816 796.7748 827.8741 835.2018 858.6653 883.8924 906.5709 939.4100 953.7185 966.8598 968.7148 974.6723 980.8283 1003.7444 1007.7021 1009.6071 1011.1693 1033.1138 1051.8861 1077.9236 1088.1895 1100.6602 1127.0504 1141.1541 1168.6170 1198.6906 1204.5551 1209.9104 1210.7072 1223.9105 1264.4527 1293.2298 1328.7526 1332.9603 1351.0147 1356.9545 1376.2230 1387.2455 1406.8129 1408.6935 1410.4542 1412.7888 1417.5514 1430.6803 1433.8649 1450.9771 1454.7742 1459.5826 1474.6984 1474.8923 1480.0290 1480.4076 1481.1256 1483.4817 1490.5937 1496.9873 1500.0799 1679.1602 1715.3871 1722.4510 1793.1491 2214.6138 3005.8424 3010.7544 3012.6532 3022.8766 3048.6185 3050.3363 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0.223058e+09 8.348418 19.222943 0.783330e+07 6.893945 15.873895 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7813 2.3148 -4.0590 6.6854 -113.8783 -141.4136 -149.6660 12.4771 -1.5950 -4.0659 21.1077 -6.4276 -14.6801 12.4771 -1.5950 -4.0659 -62.2442 13.5774 -30.3488 -30.3778 -11.2300 -43.1170 -16.5581 26.8773 11.4404 29.4933 -5765.9589 -2288.3601 -1499.3438 241.3908 -63.9963 -39.4944 -99.2311 -9.6312 -23.3090 -1361.7492 -1316.1918 -629.2809 44.6374 30.3949 10.6883 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Imiprothrin_RS CONF28 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2055.3032338653 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 -0.0539840036 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.244651 0.000000 3.337763 5.079224 0.000000 3.523478 4.794293 4.592534 0.000000 2.303222 4.042676 2.312544 2.336391 0.000000 4.217388 6.092228 3.509086 2.321128 2.225385 0.000000 3.078963 3.692454 5.249479 6.285726 5.159307 6.725103 0.000000 2.996079 3.760424 5.649628 5.570044 4.995391 6.283549 1.499009 0.000000 2.374701 2.373621 5.331809 5.462467 4.664527 6.390777 1.540371 1.545589 0.000000 4.508389 4.639236 6.540793 7.767063 6.634068 8.236206 1.518375 2.585776 2.574759 0.000000 3.018708 4.214580 4.132878 6.198573 4.628875 6.129991 1.516731 2.613474 2.654182 2.532394 0.000000 2.942445 4.398271 5.188495 4.701160 4.357516 5.190433 2.622629 1.492253 2.687164 3.885850 3.064031 0.000000 1.343633 1.222586 4.480699 4.453966 3.551603 5.497872 2.676212 2.683643 1.472716 3.862672 3.163422 3.244153 0.000000 3.208237 4.609573 5.542570 3.863183 4.191066 4.687881 3.807620 2.523769 3.428838 5.084088 4.260797 1.338783 3.622914 0.000000 4.109460 5.805778 5.677048 3.655275 4.309438 4.044530 5.056887 3.901411 4.838338 6.368757 5.191598 2.483080 4.844000 1.505485 0.000000 3.485785 4.203382 6.319203 3.766110 4.593732 5.270931 4.396260 3.047852 3.506769 5.560731 5.146881 2.505722 3.537716 1.504672 2.538460 0.000000 1.442944 2.656022 2.914928 2.900539 1.430780 3.596356 4.472860 4.422376 3.704729 5.859326 4.208243 4.201620 2.375746 4.174600 4.755856 4.279406 0.000000 3.085237 4.991435 1.214377 3.476286 1.378717 2.320860 5.440155 5.513210 5.314332 6.863709 4.541171 4.820487 4.377823 4.893452 4.844821 5.607116 2.487931 0.000000 3.213405 4.875810 3.485704 1.218409 1.418944 1.354848 5.988915 5.492271 5.405417 7.501090 5.618889 4.576813 4.391202 4.011728 3.740333 4.314588 2.506582 2.316475 0.000000 4.262127 6.272762 2.452706 3.520756 2.316160 1.454319 6.505078 6.363249 6.438025 7.959294 5.612911 5.371162 5.601678 5.222644 4.719484 6.040300 3.708736 1.514609 2.334063 0.000000 5.476055 7.311950 4.888027 2.937567 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7.126957 9.207374 6.823521 5.702517 6.170710 4.494929 8.228052 7.436220 8.399141 9.516806 7.755518 5.952716 8.237606 5.418214 3.982135 6.470718 7.310339 5.976979 5.334697 4.861931 3.733812 2.268659 1.066492 8.000059 9.355715 10.280214 9.438898 9.990594 6.898895 7.660434 8.620959 5.455976 3.352331 3.875819 4.021575 6.466341 7.463460 6.539670 8.136820 7.677909 4.188635 5.447726 4.237514 4.234335 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0481,-.9186,.5313;2.5346,-1.5279,2.099;-.8279,-2.7999,-1.4891;-2.0381,-.0897,2.0154;-1.1559,-1.5823,.4495;-3.1319,-.6425,.0442;3.4526,.204,-1.0301;2.8169,1.3509,-.3038;3.2028,.0787,.4847;4.9138,.3322,-1.4225;2.642,-.6171,-2.0145;1.4141,1.7872,-.5654;2.2562,-.8562,1.1162;.5486,2.2452,.3476;-.8384,2.6879,-.0355;.854,2.3147,1.8193;.0915,-1.8349,1.1033;-1.493,-2.0508,-.8026;-2.1285,-.6806,.9538;-2.8398,-1.4424,-1.1347;-4.2941,.2262,.1606;-4.2467,1.3627,-.7629;-4.1995,2.2888,-1.5281;3.4976,2.1657,-.0648;4.0917,.1699,1.0967;5.3846,-.6537,-1.495;4.9994,.8188,-2.4003;5.4782,.927,-.6994;1.5879,-.683,-1.7536;2.7194,-.1686,-3.0107;3.0389,-1.6354,-2.0766;1.0926,1.7409,-1.6039;-1.0395,2.5418,-1.0992;-1.59,2.1344,.5364;-.9895,3.7487,.2005;.1785,1.6508,2.3719;1.8804,2.0331,2.0573;.6786,3.3274,2.2016;.4076,-2.8598,.9138;-.0167,-1.6526,2.1704;-2.7588,-.8305,-2.0381;-3.5844,-2.2265,-1.2978;-4.3394,.5822,1.1918;-5.1976,-.3629,-.0231;-4.1535,3.1158,-2.1998; 0.3983586 0.1855593 0.1660692 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= 638 RedAO= T EigKep= 1.49D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77829745885 -1071.77829746 1 1.067280669822e+03 -6.609708715272e+03 2.415396367032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.54659 2.55519 2.56304 2.56658 2.57616 2.58502 2.59374 2.61265 2.62234 2.62637 2.63039 2.63770 2.65334 2.65444 2.66127 2.67008 2.68256 2.69102 2.69560 2.70967 2.71045 2.73038 2.74882 2.75407 2.75793 2.76815 2.76988 2.79019 2.80525 2.81204 2.81934 2.83627 2.83886 2.84596 2.85638 2.87204 2.87592 2.88098 2.89262 2.90110 2.91163 2.92217 2.92585 2.93594 2.93873 2.94131 2.95174 2.95676 2.96346 2.97886 2.99549 2.99968 3.01877 3.02096 3.02368 3.03939 3.04809 3.05941 3.08048 3.10866 3.12057 3.13644 3.15325 3.17766 3.17984 3.19711 3.22991 3.24612 3.25678 3.27182 3.28460 3.34039 3.34540 3.34801 3.35653 3.36368 3.37509 3.42318 3.48054 3.49603 3.51367 3.54254 3.54610 3.55680 3.58512 3.59690 3.60956 3.63764 3.67965 3.73039 3.74424 3.76335 3.77458 3.79138 3.80064 3.82381 3.82691 3.84851 3.85085 3.85517 3.85944 3.86397 3.87823 3.89535 3.95065 3.95542 3.99475 4.07818 4.09407 4.11376 4.13518 4.16842 4.21086 4.27880 4.31413 4.34026 4.57946 4.62306 4.69642 4.91561 4.96820 5.08095 5.08593 5.10228 5.11966 5.12940 5.22335 5.24135 5.34489 5.45526 5.66366 5.76428 5.85648 5.89220 23.56835 23.73591 23.81678 23.84994 23.86403 23.87180 23.88156 23.89547 23.90751 23.91759 23.96238 23.97424 24.00028 24.00894 24.01122 24.28577 25.12943 35.49900 35.60128 49.94697 50.00631 50.03190 50.06606 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.016177 -0.363897 -0.404402 -0.418486 0.113831 0.119389 0.091876 0.115958 -0.296053 -0.280304 -0.648397 -0.640318 0.155923 0.883966 -0.839157 -0.805172 -0.117887 0.173567 -0.173838 -0.254764 -0.683607 1.507082 -1.311656 0.187604 0.187717 0.160956 0.162902 0.152986 0.149557 0.158621 0.163229 0.146475 0.153067 0.162683 0.159037 0.174402 0.163109 0.160819 0.245906 0.224986 0.246034 0.230838 0.235716 0.229887 0.203638 -0.00000 -4.7813 2.3148 -4.0590 6.6854 -113.8783 -141.4135 -149.6660 12.4771 -1.5950 -4.0659 21.1077 -6.4276 -14.6801 12.4771 -1.5950 -4.0659 -62.2441 13.5775 -30.3488 -30.3778 -11.2300 -43.1171 -16.5581 26.8773 11.4404 29.4934 -5765.9587 -2288.3600 -1499.3437 241.3907 -63.9962 -39.4945 -99.2311 -9.6312 -23.3090 -1361.7491 -1316.1917 -629.2809 44.6373 30.3949 10.6882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction Imiprothrin_RS CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7782975 RMSD=2.813e-09 Dipole=-1.7262145,-1.3335272,1.4697258 Quadrupole=17.4194307,-5.7493533,-11.6700774,-7.1167459,-0.5170338,-1.8586205 PG=C01 [X(C17H22N2O4)] 0 0.9754550026 1.0618575835 -0.3952989998 0 2.3406843266 2.0532866366 -1.8757297638 0 -1.0146093306 2.4094335916 1.9208059367 0 -2.0577446034 0.1466385028 -1.9370430586 0 -1.2805744958 1.4704537716 -0.1757241159 0 -3.1370639979 0.2779641873 0.113678597 0 3.5308344049 -0.0245397538 0.9350351244 0 2.9911636666 -1.109128635 0.052169692 0 3.2203351915 0.3007473008 -0.5382339058 0 5.0094915673 -0.0562793376 1.2785862622 0 2.6737004315 0.5490344662 2.0471530145 0 1.6489578629 -1.7247826386 0.2672802604 0 2.1639353739 1.215603183 -1.0029392742 0 0.8049949922 -2.1282206581 -0.6904801088 0 -0.5167853511 -2.7668999287 -0.3566077403 0 1.0677648868 -1.9425971215 -2.160355528 0 -0.0872086905 1.9483454653 -0.803920007 0 -1.6224613365 1.7067256497 1.138867174 0 -2.1728045324 0.5579567386 -0.7959478973 0 -2.8891649928 0.9172484109 1.39621726 0 -4.208463435 -0.680448613 -0.1150566358 0 -4.0161789279 -1.9318850715 0.622323119 0 -3.8505925546 -2.952538327 1.2356030918 0 3.7426970873 -1.8025431102 -0.3202482659 0 4.0935405255 0.3967397452 -1.1718016324 0 5.3801792333 0.9513830481 1.493527681 0 5.175706773 -0.6730035253 2.1685744455 0 5.6072853082 -0.472591249 0.4634879556 0 1.610430523 0.5425002377 1.8171343556 0 2.8285631564 -0.0339102559 2.9613177446 0 2.9673442866 1.5823137557 2.2579675944 0 1.3584835463 -1.8696255702 1.3058631347 0 -0.6968845613 -2.8047108855 0.720151263 0 -1.3387887578 -2.2154514901 -0.8242151823 0 -0.5673479722 -3.7899125705 -0.7499329847 0 0.3109085176 -1.2776830546 -2.5932719062 0 2.0520744744 -1.522150706 -2.3695468262 0 0.9834801934 -2.8988207012 -2.6904705658 0 0.1295869084 2.9604293551 -0.4648268521 0 -0.2110535931 1.918612496 -1.8843862212 0 -2.7172919864 0.1879927362 2.1936566404 0 -3.7036454095 1.5851300322 1.6900737578 0 -4.251143329 -0.8796923719 -1.1876569329 0 -5.1605343782 -0.2239629911 0.1719749118 0 -3.6992990165 -3.8619824997 1.7717246743 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9755,1.0619,-.3953;2.3407,2.0533,-1.8757;-1.0146,2.4094,1.9208;-2.0577,.1466,-1.937;-1.2806,1.4705,-.1757;-3.1371,.278,.1137;3.5308,-.0245,.935;2.9912,-1.1091,.0522;3.2203,.3007,-.5382;5.0095,-.0563,1.2786;2.6737,.549,2.0472;1.649,-1.7248,.2673;2.1639,1.2156,-1.0029;.805,-2.1282,-.6905;-.5168,-2.7669,-.3566;1.0678,-1.9426,-2.1604;-.0872,1.9483,-.8039;-1.6225,1.7067,1.1389;-2.1728,.558,-.7959;-2.8892,.9172,1.3962;-4.2085,-.6804,-.1151;-4.0162,-1.9319,.6223;-3.8506,-2.9525,1.2356;3.7427,-1.8025,-.3202;4.0935,.3967,-1.1718;5.3802,.9514,1.4935;5.1757,-.673,2.1686;5.6073,-.4726,.4635;1.6104,.5425,1.8171;2.8286,-.0339,2.9613;2.9673,1.5823,2.258;1.3585,-1.8696,1.3059;-.6969,-2.8047,.7202;-1.3388,-2.2155,-.8242;-.5673,-3.7899,-.7499;.3109,-1.2777,-2.5933;2.0521,-1.5222,-2.3695;.9835,-2.8988,-2.6905;.1296,2.9604,-.4648;-.2111,1.9186,-1.8844;-2.7173,.188,2.1937;-3.7036,1.5851,1.6901;-4.2511,-.8797,-1.1877;-5.1605,-.224,.172;-3.6993,-3.862,1.7717; 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 Imiprothrin_RS CONF28 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2055.3032338653 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 -0.0539840036 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.244651 0.000000 3.337763 5.079224 0.000000 3.523478 4.794293 4.592534 0.000000 2.303222 4.042676 2.312544 2.336391 0.000000 4.217388 6.092228 3.509086 2.321128 2.225385 0.000000 3.078963 3.692454 5.249479 6.285726 5.159307 6.725103 0.000000 2.996079 3.760424 5.649628 5.570044 4.995391 6.283549 1.499009 0.000000 2.374701 2.373621 5.331809 5.462467 4.664527 6.390777 1.540371 1.545589 0.000000 4.508389 4.639236 6.540793 7.767063 6.634068 8.236206 1.518375 2.585776 2.574759 0.000000 3.018708 4.214580 4.132878 6.198573 4.628875 6.129991 1.516731 2.613474 2.654182 2.532394 0.000000 2.942445 4.398271 5.188495 4.701160 4.357516 5.190433 2.622629 1.492253 2.687164 3.885850 3.064031 0.000000 1.343633 1.222586 4.480699 4.453966 3.551603 5.497872 2.676212 2.683643 1.472716 3.862672 3.163422 3.244153 0.000000 3.208237 4.609573 5.542570 3.863183 4.191066 4.687881 3.807620 2.523769 3.428838 5.084088 4.260797 1.338783 3.622914 0.000000 4.109460 5.805778 5.677048 3.655275 4.309438 4.044530 5.056887 3.901411 4.838338 6.368757 5.191598 2.483080 4.844000 1.505485 0.000000 3.485785 4.203382 6.319203 3.766110 4.593732 5.270931 4.396260 3.047852 3.506769 5.560731 5.146881 2.505722 3.537716 1.504672 2.538460 0.000000 1.442944 2.656022 2.914928 2.900539 1.430780 3.596356 4.472860 4.422376 3.704729 5.859326 4.208243 4.201620 2.375746 4.174600 4.755856 4.279406 0.000000 3.085237 4.991435 1.214377 3.476286 1.378717 2.320860 5.440155 5.513210 5.314332 6.863709 4.541171 4.820487 4.377823 4.893452 4.844821 5.607116 2.487931 0.000000 3.213405 4.875810 3.485704 1.218409 1.418944 1.354848 5.988915 5.492271 5.405417 7.501090 5.618889 4.576813 4.391202 4.011728 3.740333 4.314588 2.506582 2.316475 0.000000 4.262127 6.272762 2.452706 3.520756 2.316160 1.454319 6.505078 6.363249 6.438025 7.959294 5.612911 5.371162 5.601678 5.222644 4.719484 6.040300 3.708736 1.514609 2.334063 0.000000 5.476055 7.311950 4.888027 2.937567 3.633538 1.455600 7.837706 7.214316 7.505256 9.343582 7.317852 5.962063 6.707519 5.249945 4.247365 5.797832 4.936581 3.736085 2.478138 2.564592 0.000000 5.908846 7.907691 5.435304 3.834851 4.438054 2.432076 7.790582 7.078478 7.661506 9.241824 7.275960 5.680028 7.123340 5.000572 3.728446 5.795679 5.703259 4.385908 3.407174 3.160164 1.465195 0.000000 6.485827 8.548133 6.104347 4.783815 5.306571 3.493420 7.946633 7.183892 7.983006 9.321548 7.448894 5.717525 7.652387 5.105271 3.699171 6.061580 6.507025 5.165527 4.389276 3.990663 2.667348 1.202191 0.000000 3.983472 4.387777 6.737584 6.329175 5.997220 7.200550 2.186760 1.088265 2.178121 2.685233 3.503892 2.176001 3.473869 2.978797 4.367436 3.249750 5.382498 6.574870 6.386815 7.370557 8.032568 7.816990 7.835892 0.000000 3.281432 2.512403 6.301456 6.203745 5.570112 7.344944 2.221008 2.231811 1.083102 2.654919 3.521478 3.542287 2.102957 4.173922 5.650510 3.950323 4.474537 6.303010 6.279677 7.458138 8.438028 8.626061 8.951118 2.384340 0.000000 4.793899 4.669541 6.572808 8.230379 6.886325 8.654531 2.164351 3.468518 3.035837 1.094985 2.791668 4.752637 4.079998 5.931792 7.212685 6.350032 6.013695 7.052184 7.902155 8.269987 9.858625 9.867309 10.025681 3.681744 3.011154 0.000000 5.217787 5.641490 6.919741 8.357675 7.195395 8.615631 2.155859 3.072719 3.478287 1.095470 2.787141 4.142356 4.764043 5.421713 6.570039 6.101368 6.588283 7.275885 8.018995 8.256367 9.658037 9.405660 9.356324 3.086035 3.670633 1.770912 0.000000 4.954382 4.745807 7.367451 8.055972 7.185167 8.783470 2.175949 2.723684 2.701672 1.093187 3.486780 4.156301 4.105736 5.209102 6.590952 5.445431 6.316211 7.581213 7.948459 8.659752 9.834981 9.734774 9.808045 2.420682 2.391931 1.772078 1.770239 0.000000 2.359616 4.056229 3.222890 5.263655 3.631872 5.050787 2.188055 2.783775 2.863214 3.493163 1.087885 2.746653 2.951652 3.750947 4.494700 4.721294 3.424661 3.502436 4.597968 4.534751 6.252079 6.261700 6.509704 3.822851 3.888550 3.805642 3.783141 4.340232 0.000000 3.987680 5.290694 4.671463 6.921166 5.384158 6.617781 2.144550 3.105749 3.537279 2.754729 1.095219 3.392397 4.209317 4.670823 5.446946 5.742389 5.158302 5.114954 6.283393 6.003887 7.707259 7.478215 7.490501 3.838278 4.343766 3.104183 2.558508 3.762033 1.767838 0.000000 3.358321 4.207371 4.080902 6.701552 4.896956 6.600235 2.156305 3.479939 3.086286 2.795450 1.094685 4.078954 3.378381 5.209334 6.155552 5.962799 4.340441 4.725905 6.066040 5.956813 7.889458 7.987147 8.251932 4.325000 3.799634 2.608489 3.157738 3.796325 1.765435 1.768090 0.000000 3.410903 5.145531 4.931538 5.123707 4.507312 5.122831 2.874189 2.194481 3.402603 4.076620 2.851179 1.088122 3.936745 2.087728 2.661869 3.479154 4.595445 4.658778 4.772920 5.081078 5.867202 5.418312 5.320913 2.886730 4.330793 4.916029 4.092355 4.551222 2.478553 2.876024 3.925662 0.000000 4.357901 6.290116 5.360021 4.197986 4.406849 3.978086 5.064497 4.113745 5.154805 6.358337 4.936536 2.621891 5.226496 2.168677 1.092371 3.486337 5.028523 4.624400 3.972962 4.372201 4.188227 3.433527 3.198971 4.668689 6.064400 7.185893 6.413223 6.726605 4.210807 5.012878 5.919243 2.332805 0.000000 4.034904 5.732916 5.387931 2.708275 3.742970 3.214119 5.622125 4.554173 5.215233 7.027408 5.655723 3.218501 4.906440 2.149722 1.094734 2.766084 4.347881 4.395183 2.896235 4.140990 3.330792 3.056354 3.330962 5.123083 6.037761 7.781086 7.333116 7.276241 4.825031 6.037897 6.516568 3.454288 1.773227 0.000000 5.103497 6.623220 6.764967 4.373436 5.339463 4.888444 5.814830 4.526917 5.578966 7.011137 6.095453 3.195543 5.707811 2.155941 1.097186 2.841735 5.758564 5.907103 4.635038 5.670464 4.830068 4.150878 3.927244 4.765580 6.279324 7.930074 7.156500 7.113586 5.486561 6.277989 7.099460 3.409197 1.774415 1.754869 0.000000 3.278133 3.966134 5.977351 2.840747 3.991192 4.651466 4.938344 3.769687 3.896073 6.209653 5.518444 3.189519 3.489891 2.141997 2.811674 1.096521 3.710463 5.154947 3.573343 5.565449 5.188734 5.430628 5.897755 4.149613 4.374080 6.882454 6.834258 6.167946 4.945049 6.224068 6.226617 4.080571 3.785001 2.594315 3.237365 0.000000 3.425473 3.620898 6.577920 4.456740 4.987493 6.027767 3.917886 2.630054 2.835753 4.919753 4.917669 2.675149 3.061932 2.177566 3.492902 1.090597 4.367157 6.019703 4.965145 6.674391 6.707125 6.778117 7.062903 2.671413 3.047018 5.667274 5.574287 4.665532 4.688937 5.588910 5.647062 3.756387 4.329893 3.790339 3.824561 1.772421 0.000000 4.577647 5.198959 7.309842 4.369385 5.526342 5.910508 5.281552 3.841337 4.457901 6.327892 6.098330 3.251079 4.601056 2.150731 2.777610 1.096581 5.310411 6.531908 5.049818 6.801528 6.205660 6.075044 6.227776 3.799086 4.779074 7.187550 6.792595 6.100297 5.705634 6.599603 6.964433 4.143737 3.803265 3.056605 2.639091 1.757808 1.772034 0.000000 2.079640 2.775339 2.702596 3.856068 2.071754 4.266298 4.736891 5.001721 4.078238 5.996123 4.312468 4.979526 2.733598 5.138235 5.764704 5.272064 1.089173 2.685755 3.344028 4.092791 5.674241 6.504153 7.327788 5.980082 4.773389 5.953162 6.752774 6.530894 3.639591 5.290464 4.167215 5.289136 5.943406 5.392127 6.792210 4.746025 5.236167 6.325617 0.000000 2.087873 2.555304 3.919961 2.559870 2.065005 3.904552 5.072150 4.813695 4.025425 6.415503 5.065032 4.622082 2.629019 4.339888 4.937773 4.076822 1.087947 3.343206 2.623842 4.351709 5.085758 5.965643 6.834375 5.650281 4.620974 6.603614 7.222198 6.714420 4.348878 6.044209 5.232056 5.195372 5.415665 4.414321 5.831054 3.315308 4.146804 5.028354 1.793479 0.000000 4.593769 6.754432 2.812183 4.183228 3.053331 2.123820 6.377177 6.233374 6.536923 7.784613 5.405054 5.141379 5.924575 5.107797 4.480789 6.150081 4.359088 2.148903 3.061221 1.094195 2.882350 2.941102 3.473496 7.212032 7.599824 8.163454 7.939860 8.528097 4.358512 5.603129 5.853491 4.651227 3.899941 4.096873 5.395434 5.850888 6.818671 6.861401 4.781073 5.089863 0.000000 5.149425 7.033352 2.821990 4.234882 3.060331 2.124787 7.449753 7.400151 7.386237 8.875940 6.470822 6.452149 6.466635 6.307444 5.769328 7.073685 4.408009 2.156372 3.094974 1.093525 2.940439 3.688789 4.562737 8.424117 8.390394 9.108026 9.174477 9.614165 5.416883 6.848876 6.695119 6.140692 5.408518 5.134064 6.684391 6.531416 7.698313 7.827141 4.607463 5.008610 1.782830 0.000000 5.631587 7.247620 5.563816 2.534942 3.920647 2.067563 8.111491 7.351246 7.591981 9.618717 7.775520 6.135325 6.751120 5.231686 4.265867 5.510598 5.048109 4.360303 2.557296 3.429342 1.091783 2.106738 3.213926 8.093549 8.441758 10.163856 10.008622 10.004030 6.738653 8.249338 8.369012 6.218161 4.469696 3.224616 4.715011 4.790247 6.445166 5.808323 5.870248 4.963695 3.863409 3.828373 0.000000 6.294879 8.102299 5.213625 3.769961 4.248062 2.085608 8.727080 8.200491 8.427259 10.231429 8.092531 6.973573 7.556496 6.321200 5.320746 6.869147 5.604456 4.144925 3.236480 2.821392 1.094169 2.104605 3.208173 9.055481 9.371708 10.688058 10.536884 10.774634 7.009992 8.464173 8.583497 6.818468 5.185068 4.423139 5.887552 6.220418 7.756697 7.286794 6.207355 5.772054 3.197865 2.774881 1.762263 0.000000 7.126957 9.207374 6.823521 5.702517 6.170710 4.494929 8.228052 7.436220 8.399141 9.516806 7.755518 5.952716 8.237606 5.418214 3.982135 6.470718 7.310339 5.976979 5.334697 4.861931 3.733812 2.268659 1.066492 8.000059 9.355715 10.280214 9.438898 9.990594 6.898895 7.660434 8.620959 5.455976 3.352331 3.875819 4.021575 6.466341 7.463460 6.539670 8.136820 7.677909 4.188635 5.447726 4.237514 4.234335 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0481,-.9186,.5313;2.5346,-1.5279,2.099;-.8279,-2.7999,-1.4891;-2.0381,-.0897,2.0154;-1.1559,-1.5823,.4495;-3.1319,-.6425,.0442;3.4526,.204,-1.0301;2.8169,1.3509,-.3038;3.2028,.0787,.4847;4.9138,.3322,-1.4225;2.642,-.6171,-2.0145;1.4141,1.7872,-.5654;2.2562,-.8562,1.1162;.5486,2.2452,.3476;-.8384,2.6879,-.0355;.854,2.3147,1.8193;.0915,-1.8349,1.1033;-1.493,-2.0508,-.8026;-2.1285,-.6806,.9538;-2.8398,-1.4424,-1.1347;-4.2941,.2262,.1606;-4.2467,1.3627,-.7629;-4.1995,2.2888,-1.5281;3.4976,2.1657,-.0648;4.0917,.1699,1.0967;5.3846,-.6537,-1.495;4.9994,.8188,-2.4003;5.4782,.927,-.6994;1.5879,-.683,-1.7536;2.7194,-.1686,-3.0107;3.0389,-1.6354,-2.0766;1.0926,1.7409,-1.6039;-1.0395,2.5418,-1.0992;-1.59,2.1344,.5364;-.9895,3.7487,.2005;.1785,1.6508,2.3719;1.8804,2.0331,2.0573;.6786,3.3274,2.2016;.4076,-2.8598,.9138;-.0167,-1.6526,2.1704;-2.7588,-.8305,-2.0381;-3.5844,-2.2265,-1.2978;-4.3394,.5822,1.1918;-5.1976,-.3629,-.0231;-4.1535,3.1158,-2.1998; 0.3983586 0.1855593 0.1660692 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= 638 RedAO= T EigKep= 1.49D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77829745885 -1071.77829746 1 1.067280669822e+03 -6.609708715272e+03 2.415396367032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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 4.8544 255.40 0.0040 0.000 85 86 0.70619 -1071.59990054 2 Singlet-A 5.1748 239.59 0.0911 0.000 85 87 0.69665 3 Singlet-A 5.4693 226.69 0.0012 0.000 75 86 -0.12418 78 86 -0.16688 79 86 0.19805 80 86 0.23042 81 86 -0.30873 82 86 0.49719 4 Singlet-A 5.6258 220.38 0.0142 0.000 77 87 -0.12404 78 87 0.12519 79 87 0.10122 80 87 -0.12079 83 87 -0.26249 84 86 -0.16193 84 87 0.54784 5 Singlet-A 5.6490 219.48 0.0084 0.000 85 88 0.61815 85 89 -0.19871 85 90 -0.16534 85 91 0.15441 6 Singlet-A 5.7286 216.43 0.0480 0.000 83 86 0.48004 84 86 0.49550 84 87 0.10605 7 Singlet-A 5.8883 210.56 0.0169 0.000 85 88 0.18851 85 89 0.65415 85 90 -0.14329 8 Singlet-A 5.9709 207.65 0.0066 0.000 85 88 0.24288 85 90 0.60610 85 91 -0.18814 9 Singlet-A 6.0094 206.32 0.0133 0.000 83 86 0.50838 84 86 -0.47003 84 87 -0.10464 10 Singlet-A 6.0671 204.35 0.1050 0.000 85 89 0.11611 85 90 0.22326 85 91 0.61668 85 92 0.11781 PT18574.800S Sat Sep 7 15:43:32 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0.08217 0.08504 0.08803 0.09670 0.10065 0.10131 0.10656 0.10763 0.11214 0.11361 0.11613 0.11990 0.12241 0.12797 0.13174 0.13339 0.13580 0.13943 0.14232 0.14729 0.14848 0.15287 0.15512 0.15723 0.15783 0.15958 0.16396 0.16925 0.17030 0.17230 0.17575 0.17723 0.17981 0.18287 0.18436 0.18757 0.19224 0.19286 0.19727 0.20014 0.20173 0.20358 0.20576 0.20993 0.21138 0.21516 0.21781 0.22028 0.22311 0.22409 0.22532 0.23311 0.23420 0.23671 0.23725 0.23977 0.24580 0.24949 0.25130 0.25389 0.25620 0.25935 0.25990 0.26148 0.26252 0.26503 0.26858 0.26953 0.27627 0.28087 0.28363 0.28656 0.28865 0.29335 0.29662 0.29981 0.30232 0.30561 0.30930 0.31104 0.31314 0.31782 0.32214 0.32277 0.32507 0.32914 0.33431 0.33744 0.33899 0.34188 0.35073 0.35118 0.35167 0.35798 0.36515 0.37034 0.37221 0.37292 0.37566 0.38160 0.39258 0.39498 0.39613 0.40380 0.40734 0.41675 0.41929 0.42175 0.42743 0.43350 0.44231 0.45350 0.45483 0.46316 0.46631 0.47228 0.47743 0.47916 0.48887 0.49770 0.50545 0.51260 0.52012 0.52685 0.53423 0.54408 0.54585 0.55079 0.56373 0.57253 0.57406 0.57726 0.58364 0.59329 0.59555 0.60409 0.60859 0.61742 0.61990 0.62230 0.63258 0.63619 0.64060 0.64380 0.65285 0.65732 0.66182 0.66899 0.67281 0.67305 0.67602 0.67925 0.68867 0.69157 0.69475 0.69770 0.70151 0.70488 0.71025 0.71400 0.71671 0.72174 0.72348 0.72768 0.73313 0.74167 0.74593 0.75077 0.75498 0.75710 0.76211 0.76443 0.77319 0.77701 0.78199 0.79005 0.79360 0.80137 0.80183 0.81549 0.81758 0.82593 0.83441 0.83637 0.84312 0.85446 0.86517 0.87561 0.88207 0.89036 0.90191 0.91556 0.92124 0.94013 0.94260 0.94972 0.95650 0.97607 0.98201 0.99176 0.99777 1.01010 1.01300 1.03214 1.04177 1.05508 1.06126 1.07305 1.08668 1.09341 1.10109 1.11008 1.11836 1.12544 1.13271 1.14463 1.15750 1.16471 1.16809 1.17154 1.18875 1.19549 1.19764 1.20943 1.21383 1.21883 1.23151 1.24108 1.25242 1.25826 1.26101 1.26788 1.27694 1.28208 1.29974 1.30945 1.31437 1.32190 1.32929 1.34571 1.35772 1.36862 1.38442 1.39181 1.40123 1.40965 1.42291 1.43068 1.43831 1.44902 1.45560 1.46135 1.46936 1.47885 1.48447 1.48502 1.49517 1.50226 1.51293 1.52023 1.52655 1.53428 1.54900 1.55653 1.56284 1.56767 1.57528 1.58377 1.58925 1.59648 1.60070 1.60736 1.61364 1.61923 1.62689 1.63217 1.63805 1.64025 1.64698 1.65792 1.66195 1.66667 1.66961 1.67724 1.68115 1.68856 1.69375 1.70167 1.71067 1.71631 1.72628 1.73035 1.73506 1.74636 1.74646 1.75883 1.77167 1.78927 1.79245 1.79840 1.80193 1.80938 1.81458 1.82256 1.84036 1.84351 1.84970 1.86113 1.86433 1.87578 1.87888 1.88737 1.90465 1.91000 1.92465 1.94106 1.94367 1.95637 1.96454 1.97538 1.98270 1.98997 1.99367 2.00165 2.00949 2.02012 2.04184 2.05580 2.06386 2.07170 2.08168 2.09499 2.09784 2.12393 2.13074 2.13689 2.15147 2.16129 2.17370 2.17974 2.18882 2.19592 2.20090 2.21598 2.22634 2.23934 2.25068 2.26121 2.27126 2.31582 2.33030 2.35411 2.36057 2.39607 2.40631 2.42309 2.42500 2.44320 2.45227 2.45788 2.47693 2.48665 2.49065 2.49865 2.50583 2.50900 2.51953 2.52918 2.53566 2.53763 2.54109 2.54659 2.55519 2.56304 2.56658 2.57616 2.58502 2.59374 2.61265 2.62234 2.62637 2.63039 2.63770 2.65334 2.65444 2.66127 2.67008 2.68256 2.69102 2.69560 2.70967 2.71045 2.73038 2.74882 2.75407 2.75793 2.76815 2.76988 2.79019 2.80525 2.81204 2.81934 2.83627 2.83886 2.84596 2.85638 2.87204 2.87592 2.88098 2.89262 2.90110 2.91163 2.92217 2.92585 2.93594 2.93873 2.94131 2.95174 2.95676 2.96346 2.97886 2.99549 2.99968 3.01877 3.02096 3.02368 3.03939 3.04809 3.05941 3.08048 3.10866 3.12057 3.13644 3.15325 3.17766 3.17984 3.19711 3.22991 3.24612 3.25678 3.27182 3.28460 3.34039 3.34540 3.34801 3.35653 3.36368 3.37509 3.42318 3.48054 3.49603 3.51367 3.54254 3.54610 3.55680 3.58512 3.59690 3.60956 3.63764 3.67965 3.73039 3.74424 3.76335 3.77458 3.79138 3.80064 3.82381 3.82691 3.84851 3.85085 3.85517 3.85944 3.86397 3.87823 3.89535 3.95065 3.95542 3.99475 4.07818 4.09407 4.11376 4.13518 4.16842 4.21086 4.27880 4.31413 4.34026 4.57946 4.62306 4.69642 4.91561 4.96820 5.08095 5.08593 5.10228 5.11966 5.12940 5.22335 5.24135 5.34489 5.45526 5.66366 5.76428 5.85648 5.89220 23.56835 23.73591 23.81678 23.84994 23.86403 23.87180 23.88156 23.89547 23.90751 23.91759 23.96238 23.97424 24.00028 24.00894 24.01122 24.28577 25.12943 35.49900 35.60128 49.94697 50.00631 50.03190 50.06606 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.016177 -0.363897 -0.404402 -0.418486 0.113831 0.119389 0.091876 0.115958 -0.296053 -0.280304 -0.648397 -0.640318 0.155923 0.883966 -0.839157 -0.805172 -0.117887 0.173567 -0.173838 -0.254764 -0.683607 1.507082 -1.311656 0.187604 0.187717 0.160956 0.162902 0.152986 0.149557 0.158621 0.163229 0.146475 0.153067 0.162683 0.159037 0.174402 0.163109 0.160819 0.245906 0.224986 0.246034 0.230838 0.235716 0.229887 0.203638 -0.00000 -4.7813 2.3148 -4.0590 6.6854 -113.8783 -141.4135 -149.6660 12.4771 -1.5950 -4.0659 21.1077 -6.4276 -14.6801 12.4771 -1.5950 -4.0659 -62.2441 13.5775 -30.3488 -30.3778 -11.2300 -43.1171 -16.5581 26.8773 11.4404 29.4934 -5765.9587 -2288.3600 -1499.3437 241.3907 -63.9962 -39.4945 -99.2311 -9.6312 -23.3090 -1361.7491 -1316.1917 -629.2809 44.6373 30.3949 10.6882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum Imiprothrin_RS CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7782975 RMSD=2.149e-09 PG=C01 [X(C17H22N2O4)] 0 0.9754550026 1.0618575835 -0.3952989998 0 2.3406843266 2.0532866366 -1.8757297638 0 -1.0146093306 2.4094335916 1.9208059367 0 -2.0577446034 0.1466385028 -1.9370430586 0 -1.2805744958 1.4704537716 -0.1757241159 0 -3.1370639979 0.2779641873 0.113678597 0 3.5308344049 -0.0245397538 0.9350351244 0 2.9911636666 -1.109128635 0.052169692 0 3.2203351915 0.3007473008 -0.5382339058 0 5.0094915673 -0.0562793376 1.2785862622 0 2.6737004315 0.5490344662 2.0471530145 0 1.6489578629 -1.7247826386 0.2672802604 0 2.1639353739 1.215603183 -1.0029392742 0 0.8049949922 -2.1282206581 -0.6904801088 0 -0.5167853511 -2.7668999287 -0.3566077403 0 1.0677648868 -1.9425971215 -2.160355528 0 -0.0872086905 1.9483454653 -0.803920007 0 -1.6224613365 1.7067256497 1.138867174 0 -2.1728045324 0.5579567386 -0.7959478973 0 -2.8891649928 0.9172484109 1.39621726 0 -4.208463435 -0.680448613 -0.1150566358 0 -4.0161789279 -1.9318850715 0.622323119 0 -3.8505925546 -2.952538327 1.2356030918 0 3.7426970873 -1.8025431102 -0.3202482659 0 4.0935405255 0.3967397452 -1.1718016324 0 5.3801792333 0.9513830481 1.493527681 0 5.175706773 -0.6730035253 2.1685744455 0 5.6072853082 -0.472591249 0.4634879556 0 1.610430523 0.5425002377 1.8171343556 0 2.8285631564 -0.0339102559 2.9613177446 0 2.9673442866 1.5823137557 2.2579675944 0 1.3584835463 -1.8696255702 1.3058631347 0 -0.6968845613 -2.8047108855 0.720151263 0 -1.3387887578 -2.2154514901 -0.8242151823 0 -0.5673479722 -3.7899125705 -0.7499329847 0 0.3109085176 -1.2776830546 -2.5932719062 0 2.0520744744 -1.522150706 -2.3695468262 0 0.9834801934 -2.8988207012 -2.6904705658 0 0.1295869084 2.9604293551 -0.4648268521 0 -0.2110535931 1.918612496 -1.8843862212 0 -2.7172919864 0.1879927362 2.1936566404 0 -3.7036454095 1.5851300322 1.6900737578 0 -4.251143329 -0.8796923719 -1.1876569329 0 -5.1605343782 -0.2239629911 0.1719749118 0 -3.6992990165 -3.8619824997 1.7717246743 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9755,1.0619,-.3953;2.3407,2.0533,-1.8757;-1.0146,2.4094,1.9208;-2.0577,.1466,-1.937;-1.2806,1.4705,-.1757;-3.1371,.278,.1137;3.5308,-.0245,.935;2.9912,-1.1091,.0522;3.2203,.3007,-.5382;5.0095,-.0563,1.2786;2.6737,.549,2.0472;1.649,-1.7248,.2673;2.1639,1.2156,-1.0029;.805,-2.1282,-.6905;-.5168,-2.7669,-.3566;1.0678,-1.9426,-2.1604;-.0872,1.9483,-.8039;-1.6225,1.7067,1.1389;-2.1728,.558,-.7959;-2.8892,.9172,1.3962;-4.2085,-.6804,-.1151;-4.0162,-1.9319,.6223;-3.8506,-2.9525,1.2356;3.7427,-1.8025,-.3202;4.0935,.3967,-1.1718;5.3802,.9514,1.4935;5.1757,-.673,2.1686;5.6073,-.4726,.4635;1.6104,.5425,1.8171;2.8286,-.0339,2.9613;2.9673,1.5823,2.258;1.3585,-1.8696,1.3059;-.6969,-2.8047,.7202;-1.3388,-2.2155,-.8242;-.5673,-3.7899,-.7499;.3109,-1.2777,-2.5933;2.0521,-1.5222,-2.3695;.9835,-2.8988,-2.6905;.1296,2.9604,-.4648;-.2111,1.9186,-1.8844;-2.7173,.188,2.1937;-3.7036,1.5851,1.6901;-4.2511,-.8797,-1.1877;-5.1605,-.224,.172;-3.6993,-3.862,1.7717; 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 Imiprothrin_RS CONF28 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1233 A 1095 A 1095 1576 1233 85 85 2055.3032338653 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 -0.0539840036 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.244651 0.000000 3.337763 5.079224 0.000000 3.523478 4.794293 4.592534 0.000000 2.303222 4.042676 2.312544 2.336391 0.000000 4.217388 6.092228 3.509086 2.321128 2.225385 0.000000 3.078963 3.692454 5.249479 6.285726 5.159307 6.725103 0.000000 2.996079 3.760424 5.649628 5.570044 4.995391 6.283549 1.499009 0.000000 2.374701 2.373621 5.331809 5.462467 4.664527 6.390777 1.540371 1.545589 0.000000 4.508389 4.639236 6.540793 7.767063 6.634068 8.236206 1.518375 2.585776 2.574759 0.000000 3.018708 4.214580 4.132878 6.198573 4.628875 6.129991 1.516731 2.613474 2.654182 2.532394 0.000000 2.942445 4.398271 5.188495 4.701160 4.357516 5.190433 2.622629 1.492253 2.687164 3.885850 3.064031 0.000000 1.343633 1.222586 4.480699 4.453966 3.551603 5.497872 2.676212 2.683643 1.472716 3.862672 3.163422 3.244153 0.000000 3.208237 4.609573 5.542570 3.863183 4.191066 4.687881 3.807620 2.523769 3.428838 5.084088 4.260797 1.338783 3.622914 0.000000 4.109460 5.805778 5.677048 3.655275 4.309438 4.044530 5.056887 3.901411 4.838338 6.368757 5.191598 2.483080 4.844000 1.505485 0.000000 3.485785 4.203382 6.319203 3.766110 4.593732 5.270931 4.396260 3.047852 3.506769 5.560731 5.146881 2.505722 3.537716 1.504672 2.538460 0.000000 1.442944 2.656022 2.914928 2.900539 1.430780 3.596356 4.472860 4.422376 3.704729 5.859326 4.208243 4.201620 2.375746 4.174600 4.755856 4.279406 0.000000 3.085237 4.991435 1.214377 3.476286 1.378717 2.320860 5.440155 5.513210 5.314332 6.863709 4.541171 4.820487 4.377823 4.893452 4.844821 5.607116 2.487931 0.000000 3.213405 4.875810 3.485704 1.218409 1.418944 1.354848 5.988915 5.492271 5.405417 7.501090 5.618889 4.576813 4.391202 4.011728 3.740333 4.314588 2.506582 2.316475 0.000000 4.262127 6.272762 2.452706 3.520756 2.316160 1.454319 6.505078 6.363249 6.438025 7.959294 5.612911 5.371162 5.601678 5.222644 4.719484 6.040300 3.708736 1.514609 2.334063 0.000000 5.476055 7.311950 4.888027 2.937567 3.633538 1.455600 7.837706 7.214316 7.505256 9.343582 7.317852 5.962063 6.707519 5.249945 4.247365 5.797832 4.936581 3.736085 2.478138 2.564592 0.000000 5.908846 7.907691 5.435304 3.834851 4.438054 2.432076 7.790582 7.078478 7.661506 9.241824 7.275960 5.680028 7.123340 5.000572 3.728446 5.795679 5.703259 4.385908 3.407174 3.160164 1.465195 0.000000 6.485827 8.548133 6.104347 4.783815 5.306571 3.493420 7.946633 7.183892 7.983006 9.321548 7.448894 5.717525 7.652387 5.105271 3.699171 6.061580 6.507025 5.165527 4.389276 3.990663 2.667348 1.202191 0.000000 3.983472 4.387777 6.737584 6.329175 5.997220 7.200550 2.186760 1.088265 2.178121 2.685233 3.503892 2.176001 3.473869 2.978797 4.367436 3.249750 5.382498 6.574870 6.386815 7.370557 8.032568 7.816990 7.835892 0.000000 3.281432 2.512403 6.301456 6.203745 5.570112 7.344944 2.221008 2.231811 1.083102 2.654919 3.521478 3.542287 2.102957 4.173922 5.650510 3.950323 4.474537 6.303010 6.279677 7.458138 8.438028 8.626061 8.951118 2.384340 0.000000 4.793899 4.669541 6.572808 8.230379 6.886325 8.654531 2.164351 3.468518 3.035837 1.094985 2.791668 4.752637 4.079998 5.931792 7.212685 6.350032 6.013695 7.052184 7.902155 8.269987 9.858625 9.867309 10.025681 3.681744 3.011154 0.000000 5.217787 5.641490 6.919741 8.357675 7.195395 8.615631 2.155859 3.072719 3.478287 1.095470 2.787141 4.142356 4.764043 5.421713 6.570039 6.101368 6.588283 7.275885 8.018995 8.256367 9.658037 9.405660 9.356324 3.086035 3.670633 1.770912 0.000000 4.954382 4.745807 7.367451 8.055972 7.185167 8.783470 2.175949 2.723684 2.701672 1.093187 3.486780 4.156301 4.105736 5.209102 6.590952 5.445431 6.316211 7.581213 7.948459 8.659752 9.834981 9.734774 9.808045 2.420682 2.391931 1.772078 1.770239 0.000000 2.359616 4.056229 3.222890 5.263655 3.631872 5.050787 2.188055 2.783775 2.863214 3.493163 1.087885 2.746653 2.951652 3.750947 4.494700 4.721294 3.424661 3.502436 4.597968 4.534751 6.252079 6.261700 6.509704 3.822851 3.888550 3.805642 3.783141 4.340232 0.000000 3.987680 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7.126957 9.207374 6.823521 5.702517 6.170710 4.494929 8.228052 7.436220 8.399141 9.516806 7.755518 5.952716 8.237606 5.418214 3.982135 6.470718 7.310339 5.976979 5.334697 4.861931 3.733812 2.268659 1.066492 8.000059 9.355715 10.280214 9.438898 9.990594 6.898895 7.660434 8.620959 5.455976 3.352331 3.875819 4.021575 6.466341 7.463460 6.539670 8.136820 7.677909 4.188635 5.447726 4.237514 4.234335 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0481,-.9186,.5313;2.5346,-1.5279,2.099;-.8279,-2.7999,-1.4891;-2.0381,-.0897,2.0154;-1.1559,-1.5823,.4495;-3.1319,-.6425,.0442;3.4526,.204,-1.0301;2.8169,1.3509,-.3038;3.2028,.0787,.4847;4.9138,.3322,-1.4225;2.642,-.6171,-2.0145;1.4141,1.7872,-.5654;2.2562,-.8562,1.1162;.5486,2.2452,.3476;-.8384,2.6879,-.0355;.854,2.3147,1.8193;.0915,-1.8349,1.1033;-1.493,-2.0508,-.8026;-2.1285,-.6806,.9538;-2.8398,-1.4424,-1.1347;-4.2941,.2262,.1606;-4.2467,1.3627,-.7629;-4.1995,2.2888,-1.5281;3.4976,2.1657,-.0648;4.0917,.1699,1.0967;5.3846,-.6537,-1.495;4.9994,.8188,-2.4003;5.4782,.927,-.6994;1.5879,-.683,-1.7536;2.7194,-.1686,-3.0107;3.0389,-1.6354,-2.0766;1.0926,1.7409,-1.6039;-1.0395,2.5418,-1.0992;-1.59,2.1344,.5364;-.9895,3.7487,.2005;.1785,1.6508,2.3719;1.8804,2.0331,2.0573;.6786,3.3274,2.2016;.4076,-2.8598,.9138;-.0167,-1.6526,2.1704;-2.7588,-.8305,-2.0381;-3.5844,-2.2265,-1.2978;-4.3394,.5822,1.1918;-5.1976,-.3629,-.0231;-4.1535,3.1158,-2.1998; 0.3983586 0.1855593 0.1660692 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= 1095 RedAO= T EigKep= 1.06D-06 NBF= 1095 NBsUse= 1094 1.00D-06 EigRej= 8.95D-07 NBFU= 1094 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= 1213 1211 1213 1213 1213 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.78416880751 -1071.84982910807 -0.065660300563 -1071.84986010965 -0.000031001578 -1071.85009090499 -0.000230795343 -1071.85013571655 -0.000044811554 -1071.85013994186 -0.000004225316 -1071.85014024596 -0.000000304093 -1071.85014027242 -0.000000026459 -1071.85014027448 -0.000000002059 -1071.85014027458 -0.000000000106 -1071.85014027436 0.000000000225 -1071.85014027 11 1.066969855324e+03 -6.609743755876e+03 2.415670379319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321558952 LenY= 11320037430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.96576 0.97177 0.97493 0.97583 0.98809 0.99625 0.99885 1.00528 1.00764 1.01187 1.01958 1.02184 1.03157 1.03776 1.04129 1.04377 1.04738 1.05255 1.05442 1.06051 1.06563 1.06988 1.07549 1.07998 1.08166 1.08962 1.09626 1.10086 1.10506 1.10920 1.11208 1.11819 1.11937 1.13312 1.13447 1.14094 1.14323 1.15074 1.15413 1.15697 1.15940 1.16772 1.17639 1.17747 1.18291 1.18405 1.18911 1.19454 1.19875 1.20552 1.20908 1.20982 1.21712 1.21799 1.21995 1.22536 1.23141 1.23612 1.23817 1.24652 1.25110 1.25663 1.25822 1.26429 1.26752 1.27062 1.27489 1.28269 1.28575 1.29207 1.30167 1.30404 1.30834 1.31203 1.31705 1.31932 1.32456 1.32907 1.33616 1.34129 1.34649 1.34862 1.35232 1.35779 1.36040 1.36588 1.37000 1.37710 1.38624 1.38656 1.39070 1.39476 1.39812 1.39892 1.40815 1.41507 1.42076 1.42189 1.42407 1.42735 1.42984 1.43250 1.44202 1.44587 1.45227 1.45965 1.46369 1.46995 1.47385 1.48177 1.48852 1.48927 1.49533 1.50193 1.50362 1.50624 1.51083 1.51635 1.52484 1.53052 1.53224 1.53550 1.53950 1.55006 1.55203 1.56081 1.56890 1.57263 1.57991 1.58454 1.58748 1.59055 1.59597 1.59892 1.60945 1.61033 1.61607 1.62530 1.62990 1.63383 1.63612 1.64578 1.65926 1.66559 1.67159 1.68287 1.69052 1.69734 1.70055 1.70774 1.71242 1.71598 1.71815 1.73053 1.74102 1.74888 1.75282 1.77134 1.77276 1.78320 1.79117 1.79564 1.80970 1.82005 1.83070 1.83559 1.83897 1.84507 1.85060 1.85650 1.86468 1.86888 1.87713 1.87914 1.88991 1.89473 1.90024 1.90777 1.91242 1.91957 1.93003 1.93549 1.93862 1.94436 1.94836 1.96467 1.97023 1.97557 1.97642 1.99373 2.00448 2.01213 2.02170 2.03910 2.04442 2.05542 2.06153 2.07056 2.08163 2.09179 2.09864 2.10016 2.10909 2.12024 2.13232 2.14373 2.14852 2.14900 2.15947 2.17212 2.17425 2.19020 2.20002 2.20355 2.21467 2.21741 2.23240 2.24222 2.25723 2.26892 2.28504 2.30268 2.30683 2.31398 2.32022 2.32566 2.33200 2.34400 2.35324 2.36597 2.37035 2.37896 2.39108 2.40804 2.42231 2.42923 2.43778 2.45785 2.46331 2.47429 2.49523 2.51064 2.51440 2.52195 2.52889 2.55484 2.56629 2.57392 2.57988 2.59642 2.60195 2.63648 2.64672 2.65356 2.67784 2.68600 2.69295 2.70243 2.72094 2.73091 2.73606 2.75705 2.76542 2.76597 2.78591 2.79105 2.79959 2.80259 2.80920 2.82458 2.83414 2.83607 2.84176 2.86657 2.87450 2.87762 2.88565 2.89651 2.90146 2.90850 2.91469 2.92151 2.92984 2.93341 2.94619 2.95336 2.95849 2.96605 2.96769 2.96937 2.98482 2.98713 2.99081 2.99697 3.00291 3.00758 3.01502 3.01649 3.02577 3.03218 3.03789 3.04259 3.04856 3.05660 3.06093 3.06608 3.07581 3.08543 3.09078 3.09365 3.09666 3.10544 3.11165 3.11746 3.12585 3.13537 3.14015 3.14286 3.15410 3.16112 3.16699 3.17328 3.18431 3.20120 3.20663 3.21312 3.21551 3.21839 3.23238 3.23399 3.24046 3.24876 3.25625 3.26813 3.26909 3.27292 3.28103 3.28572 3.29209 3.29977 3.30079 3.30481 3.31328 3.32711 3.33219 3.34392 3.35275 3.36289 3.36877 3.37266 3.38126 3.38641 3.38924 3.39787 3.39876 3.41725 3.41909 3.42571 3.43053 3.43570 3.44947 3.45552 3.47050 3.48172 3.48737 3.50633 3.52208 3.52674 3.52909 3.54503 3.54826 3.55823 3.56953 3.57230 3.57873 3.58807 3.59658 3.60378 3.61092 3.62016 3.62442 3.63908 3.65086 3.66209 3.67252 3.68097 3.68435 3.69284 3.70848 3.71308 3.72469 3.73058 3.73162 3.74284 3.75081 3.75668 3.76246 3.78310 3.78482 3.79445 3.80196 3.81325 3.82784 3.83216 3.84394 3.84855 3.86236 3.87172 3.87988 3.89290 3.90128 3.91105 3.92117 3.93504 3.94244 3.95258 3.96057 3.96878 3.97948 3.98733 3.99937 4.00362 4.01050 4.02115 4.02326 4.03300 4.04356 4.06053 4.07515 4.09051 4.09600 4.11109 4.11843 4.13534 4.14269 4.14870 4.16241 4.16892 4.18250 4.19689 4.20493 4.22523 4.23938 4.26171 4.26776 4.27707 4.28724 4.29804 4.30648 4.31614 4.33078 4.34320 4.35130 4.36000 4.37181 4.37569 4.38095 4.39510 4.40101 4.40266 4.41441 4.41530 4.41977 4.42287 4.43183 4.43359 4.44031 4.45672 4.46281 4.46788 4.48047 4.48224 4.49116 4.49812 4.50486 4.51244 4.51991 4.53095 4.54144 4.54562 4.55185 4.56411 4.56840 4.57659 4.58298 4.58443 4.59519 4.60180 4.61313 4.62127 4.62545 4.63753 4.64117 4.64616 4.64998 4.67318 4.68293 4.69299 4.70376 4.71422 4.71467 4.72740 4.73503 4.74023 4.76023 4.77351 4.80379 4.80971 4.81930 4.82610 4.84292 4.84687 4.86759 4.88960 4.91017 4.92453 4.93861 4.95919 4.98294 4.99613 5.03385 5.04287 5.05934 5.08593 5.10376 5.11151 5.13601 5.14699 5.15517 5.17511 5.18271 5.20915 5.26008 5.29408 5.30827 5.34762 5.36570 5.38077 5.39028 5.40259 5.44379 5.45217 5.47020 5.49478 5.53568 5.54783 5.56337 5.57306 5.58448 5.59746 5.60882 5.61626 5.64315 5.65212 5.66066 5.68670 5.69501 5.70016 5.71456 5.72965 5.73758 5.76280 5.76964 5.78109 5.78848 5.79511 5.80792 5.81635 5.81884 5.83076 5.84248 5.85178 5.86483 5.88280 5.88732 5.90006 5.90932 5.91925 5.93848 5.97569 5.98741 6.01884 6.02233 6.08525 6.11235 6.12731 6.18331 6.28723 6.32834 6.32976 6.36099 6.40333 6.49395 6.62819 6.72877 6.83017 6.88960 6.93638 7.02392 7.03463 7.05134 7.12195 7.13069 7.14818 7.17217 7.19015 7.22775 7.23657 7.25210 7.28239 7.29003 7.30195 7.30782 7.30983 7.32606 7.34587 7.35112 7.36166 7.37313 7.39346 7.40103 7.40146 7.40506 7.41994 7.43988 7.44462 7.45791 7.47009 7.48971 7.50705 7.51649 7.53691 7.54827 7.56438 7.57562 7.58984 7.61672 7.63236 7.66094 7.66180 7.69311 7.71513 7.72623 7.74672 7.74906 7.77942 7.83085 7.85753 7.88691 7.93735 7.94374 7.95884 7.98161 7.99400 8.01490 8.04637 8.05930 8.07339 8.09500 8.10896 8.11575 8.12527 8.13082 8.14186 8.15432 8.18946 8.20025 8.21502 8.22691 8.25028 8.29442 8.34165 8.38871 8.40181 8.44622 8.47334 8.50399 8.52860 8.53731 8.61925 8.64103 8.70199 8.74423 8.76387 9.05868 10.52439 10.57749 10.63042 10.67599 10.79110 10.95686 11.15187 11.35277 11.38596 11.74696 14.38559 14.40018 14.41365 14.43295 14.45767 14.47037 14.51147 14.52933 14.59280 14.67962 14.68630 14.69727 14.80654 14.83625 14.87859 14.98207 15.06650 15.09674 15.11299 15.27126 24.02178 24.25030 24.35437 24.44727 24.45784 24.46050 24.47161 24.54342 24.56214 24.64332 24.67735 24.76499 25.13292 25.14453 25.25988 25.76020 27.03436 36.12708 36.22148 50.26393 50.45036 50.48131 50.49568 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.181010 -0.830214 -0.837127 -0.811262 -0.701902 -0.669675 0.042848 0.055315 -0.216897 -0.335591 -0.527839 -0.697504 0.660722 0.567472 -0.582279 -0.745130 0.340998 0.642024 1.065407 0.259735 -0.463221 0.468503 -0.385298 0.140966 0.152126 0.154527 0.156356 0.153472 0.215514 0.149646 0.152641 0.144708 0.140844 0.221514 0.158510 0.186374 0.166113 0.155795 0.193360 0.200165 0.196922 0.180904 0.207614 0.191814 0.262040 -0.00000 -4.7405 2.3501 -4.0214 6.6458 -113.8828 -141.1040 -149.4459 12.4444 -1.7591 -4.0736 20.9281 -6.2931 -14.6350 12.4444 -1.7591 -4.0736 -63.2229 13.2410 -29.3923 -30.0348 -11.6369 -42.0960 -16.3829 26.5793 11.4177 29.4561 -5767.0010 -2283.6773 -1496.9934 239.4415 -63.4383 -38.2068 -99.2993 -9.7748 -23.6271 -1359.5366 -1315.2798 -628.0372 43.1885 29.4755 10.2451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-07T00:00:00.000 0 Single Point Imiprothrin_RS CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8501403 RMSD=3.831e-09 Dipole=-1.7093068,-1.3432832,1.4526716 Quadrupole=17.2915543,-5.6506235,-11.6409308,-7.1354368,-0.39119,-1.8407742 PG=C01 [X(C17H22N2O4)] 0 0.9754550026 1.0618575835 -0.3952989998 0 2.3406843266 2.0532866366 -1.8757297638 0 -1.0146093306 2.4094335916 1.9208059367 0 -2.0577446034 0.1466385028 -1.9370430586 0 -1.2805744958 1.4704537716 -0.1757241159 0 -3.1370639979 0.2779641873 0.113678597 0 3.5308344049 -0.0245397538 0.9350351244 0 2.9911636666 -1.109128635 0.052169692 0 3.2203351915 0.3007473008 -0.5382339058 0 5.0094915673 -0.0562793376 1.2785862622 0 2.6737004315 0.5490344662 2.0471530145 0 1.6489578629 -1.7247826386 0.2672802604 0 2.1639353739 1.215603183 -1.0029392742 0 0.8049949922 -2.1282206581 -0.6904801088 0 -0.5167853511 -2.7668999287 -0.3566077403 0 1.0677648868 -1.9425971215 -2.160355528 0 -0.0872086905 1.9483454653 -0.803920007 0 -1.6224613365 1.7067256497 1.138867174 0 -2.1728045324 0.5579567386 -0.7959478973 0 -2.8891649928 0.9172484109 1.39621726 0 -4.208463435 -0.680448613 -0.1150566358 0 -4.0161789279 -1.9318850715 0.622323119 0 -3.8505925546 -2.952538327 1.2356030918 0 3.7426970873 -1.8025431102 -0.3202482659 0 4.0935405255 0.3967397452 -1.1718016324 0 5.3801792333 0.9513830481 1.493527681 0 5.175706773 -0.6730035253 2.1685744455 0 5.6072853082 -0.472591249 0.4634879556 0 1.610430523 0.5425002377 1.8171343556 0 2.8285631564 -0.0339102559 2.9613177446 0 2.9673442866 1.5823137557 2.2579675944 0 1.3584835463 -1.8696255702 1.3058631347 0 -0.6968845613 -2.8047108855 0.720151263 0 -1.3387887578 -2.2154514901 -0.8242151823 0 -0.5673479722 -3.7899125705 -0.7499329847 0 0.3109085176 -1.2776830546 -2.5932719062 0 2.0520744744 -1.522150706 -2.3695468262 0 0.9834801934 -2.8988207012 -2.6904705658 0 0.1295869084 2.9604293551 -0.4648268521 0 -0.2110535931 1.918612496 -1.8843862212 0 -2.7172919864 0.1879927362 2.1936566404 0 -3.7036454095 1.5851300322 1.6900737578 0 -4.251143329 -0.8796923719 -1.1876569329 0 -5.1605343782 -0.2239629911 0.1719749118 0 -3.6992990165 -3.8619824997 1.7717246743