Gaussian 16 GINC-HAMILTON18 APULGAR Optimization iodocarb CONF11 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 66 C1[X(C8H12INO2)] C1[X(C8H12INO2)] RB3LYP Gen FOpt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.99556999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9855,1.2157,-1.1133;-1.9956,.5258,.7328;-2.0221,-.7851,-1.1013;-2.5905,-1.5921,.9487;-4.4953,-2.9863,.1824;-4.9132,-4.3813,-.2617;-3.0116,-2.9068,.5152;-6.4062,-4.4882,-.5292;-2.1979,-.642,.0912;-1.5211,1.6094,-.0527;-.1165,1.4604,-.4088;1.0519,1.3639,-.6809;-4.729,-2.2623,-.6038;-5.0759,-2.6909,1.062;-4.6285,-5.1091,.5041;-4.3589,-4.6575,-1.1635;-2.4114,-3.2027,-.3454;-2.7719,-3.6082,1.3156;-6.9871,-4.2662,.368;-6.7234,-3.79,-1.3058;-6.682,-5.4912,-.8581;-2.7713,-1.3296,1.9056;-2.1281,1.7506,-.9495;-1.6476,2.4957,.5698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499969/Gau-2204278.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499969/" chk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=25,74=-5,82=7,124=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 iodocarb CONF11 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 1.9869 1.3477 1.42 1.2139 1.447 1.3387 1.0086 1.5225 1.5227 1.0941 1.0946 1.5206 1.0942 1.094 1.0901 1.0908 1.0917 1.0914 1.091 1.4566 1.0921 1.0904 1.2035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.6211 122.5702 117.9378 118.3959 112.2719 109.7611 109.6398 109.3117 109.0937 106.5979 112.6578 109.5044 109.4337 109.3789 109.5571 106.0963 113.3568 108.8357 107.4812 110.4703 109.9375 106.4879 111.322 111.4458 111.4627 107.4569 107.4704 107.4665 123.2361 110.7379 126.0193 112.2973 111.5375 105.4072 110.3883 109.5528 107.4115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 17 17 17 17 -1 -1 -2 -2 181.3767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3683 181.0495 179.4403 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 -1.6348 177.474 -73.8325 50.6839 166.9442 -87.7298 35.6237 150.5736 80.0971 -156.5493 -41.5995 173.4555 -7.4662 5.6816 -175.2401 177.1187 55.1595 -60.7448 -61.0874 176.9535 61.0492 55.6873 -66.2719 177.8238 -179.6253 57.9235 -59.313 58.3248 -64.1265 178.6371 -57.8818 179.667 62.4305 -60.7426 59.2119 179.2743 61.2875 -178.758 -58.6956 177.1906 -62.8549 57.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00280 0.00307 0.00471 0.00486 0.01234 0.02140 0.02413 0.03604 0.03643 0.04198 0.04388 0.04598 0.04907 0.04917 0.04937 0.05320 0.05555 0.05600 0.06645 0.07963 0.08294 0.08408 0.09718 0.10815 0.11720 0.12179 0.12236 0.13014 0.14743 0.14999 0.15998 0.16025 0.16051 0.16398 0.19395 0.21068 0.21891 0.21909 0.22005 0.22963 0.24955 0.25717 0.27527 0.30096 0.30254 0.31391 0.34302 0.34330 0.34354 0.34441 0.34630 0.34659 0.34684 0.34698 0.34774 0.34906 0.35538 0.36963 0.40047 0.41885 0.46222 0.54246 0.58499 0.93831 1.03587 -1.07461178e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.79807 2.58461 2.73482 2.31153 2.76201 2.54264 1.90982 2.89314 2.89236 2.07124 2.07280 2.89139 2.07325 2.07262 2.06354 2.06477 2.06993 2.06969 2.06818 2.75461 2.06377 2.06141 2.28069 2.03094 2.13163 2.07493 2.04846 1.96135 1.91572 1.91569 1.89885 1.90308 1.86662 1.96739 1.90786 1.90561 1.91152 1.91146 1.85670 1.97584 1.88353 1.87107 1.92568 1.92847 1.87552 1.93962 1.93839 1.94401 1.87888 1.88000 1.88010 2.15216 1.93166 2.19932 1.96129 1.91761 1.82207 1.93203 1.92923 1.89788 3.15750 3.12228 3.14966 3.15999 -0.07098 3.06019 -1.35062 0.80875 2.84125 -1.43463 0.70184 2.71737 1.44745 -2.69927 -0.68374 2.99890 -0.15347 0.11309 -3.03928 3.14152 1.01136 -1.01318 -1.02615 3.12687 1.10233 1.02065 -1.10952 -3.13406 3.13603 1.02320 -1.04835 1.01088 -1.10194 3.10969 -1.01910 -3.13192 1.07971 -1.04649 1.04469 3.14034 1.08161 -3.11040 -1.01475 3.11152 -1.08049 1.01516 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 0.00019 0.00041 -0.00020 -0.00013 -0.00008 0.00002 -0.00001 -0.00009 0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00011 0.00005 -0.00003 -0.00004 -0.00002 -0.00016 -0.00007 -0.00001 -0.00000 0.00014 0.00064 -0.00074 -0.00008 0.00019 0.00006 -0.00017 0.00011 -0.00004 -0.00016 0.00003 -0.00006 0.00013 -0.00003 -0.00002 -0.00005 -0.00013 -0.00010 0.00036 0.00010 -0.00003 -0.00021 0.00001 0.00010 0.00004 -0.00003 -0.00008 -0.00004 0.00003 -0.00028 0.00025 -0.00039 -0.00011 0.00003 0.00025 0.00028 -0.00007 -0.00076 0.00072 0.00018 0.00010 -0.00165 -0.00175 -0.00175 -0.00178 -0.00190 -0.00618 -0.00620 -0.00631 -0.00700 -0.00703 -0.00714 -0.00113 -0.00123 -0.00022 -0.00032 0.00075 0.00081 0.00083 0.00105 0.00111 0.00114 0.00080 0.00085 0.00088 0.00169 0.00183 0.00205 0.00142 0.00156 0.00178 0.00157 0.00171 0.00192 0.00106 0.00109 0.00113 0.00098 0.00101 0.00105 0.00089 0.00093 0.00096 0.00011 -0.00020 -0.00043 0.00021 0.00014 0.00008 -0.00002 0.00001 0.00009 -0.00003 0.00002 0.00004 0.00004 0.00002 0.00010 -0.00005 0.00003 0.00004 0.00002 0.00017 0.00007 0.00000 0.00000 -0.00013 -0.00064 0.00075 0.00008 -0.00019 -0.00006 0.00017 -0.00011 0.00004 0.00016 -0.00003 0.00006 -0.00013 0.00002 0.00002 0.00005 0.00012 0.00009 -0.00037 -0.00010 0.00003 0.00022 -0.00001 -0.00010 -0.00004 0.00003 0.00008 0.00005 -0.00003 0.00028 -0.00025 0.00039 0.00012 -0.00002 -0.00026 -0.00029 0.00008 0.00075 -0.00073 -0.00019 -0.00011 0.00161 0.00171 0.00173 0.00175 0.00188 0.00621 0.00623 0.00635 0.00708 0.00710 0.00722 0.00113 0.00124 0.00017 0.00028 -0.00074 -0.00080 -0.00083 -0.00105 -0.00111 -0.00113 -0.00078 -0.00084 -0.00087 -0.00171 -0.00184 -0.00207 -0.00143 -0.00156 -0.00180 -0.00159 -0.00172 -0.00195 -0.00106 -0.00110 -0.00113 -0.00098 -0.00102 -0.00105 -0.00090 -0.00093 -0.00097 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00003 0.00008 0.00007 0.00008 0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 3.79807 2.58460 2.73481 2.31153 2.76202 2.54264 1.90982 2.89314 2.89236 2.07124 2.07280 2.89140 2.07324 2.07261 2.06354 2.06477 2.06993 2.06969 2.06818 2.75462 2.06377 2.06140 2.28069 2.03095 2.13163 2.07494 2.04846 1.96135 1.91572 1.91569 1.89885 1.90308 1.86662 1.96739 1.90786 1.90561 1.91152 1.91145 1.85671 1.97584 1.88352 1.87107 1.92568 1.92847 1.87553 1.93962 1.93838 1.94401 1.87888 1.88000 1.88010 2.15215 1.93166 2.19931 1.96129 1.91762 1.82207 1.93202 1.92922 1.89788 3.15750 3.12227 3.14965 3.15998 -0.07101 3.06015 -1.35064 0.80872 2.84124 -1.43460 0.70186 2.71740 1.44753 -2.69920 -0.68366 2.99890 -0.15347 0.11304 -3.03932 3.14153 1.01137 -1.01318 -1.02615 3.12687 1.10233 1.02066 -1.10950 -3.13405 3.13601 1.02320 -1.04837 1.01087 -1.10195 3.10967 -1.01912 -3.13193 1.07968 -1.04649 1.04468 3.14033 1.08161 -3.11040 -1.01475 3.11152 -1.08049 1.01516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000154 0.000028 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.148116e-11 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0099 1.3677 1.4472 1.2232 1.4616 1.3455 1.0106 1.531 1.5306 1.0961 1.0969 1.5301 1.0971 1.0968 1.092 1.0926 1.0954 1.0952 1.0944 1.4577 1.0921 1.0908 1.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.3643 122.1336 118.8845 117.3681 112.3772 109.7629 109.7612 108.7964 109.0387 106.9492 112.7234 109.3123 109.1833 109.5221 109.5184 106.3813 113.2073 107.9183 107.2045 110.3333 110.4933 107.4596 111.1321 111.0614 111.3835 107.6518 107.716 107.7216 123.3095 110.676 126.0115 112.3739 109.8712 104.3969 110.6972 110.5366 108.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 17 17 17 -1 -1 -2 180.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8934 180.4621 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 -4.0666 175.3359 -77.3847 46.3382 162.7918 -82.198 40.2124 155.6937 82.9331 -154.6566 -39.1752 171.8241 -8.7932 6.4794 -174.1379 179.996 57.9465 -58.0511 -58.7942 179.1563 63.1587 58.4788 -63.5707 -179.5683 179.6813 58.6253 -60.0661 57.9194 -63.1366 178.172 -58.39 -179.4459 61.8627 -59.9593 59.8562 179.9282 61.9718 -178.2127 -58.1408 178.2771 -61.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0187649307 PCM SMD-Coulomb. 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0.000000 5.397267 0.000000 5.531856 2.281309 0.000000 6.616288 2.231720 2.289533 0.000000 8.734615 4.338949 3.486374 2.498394 0.000000 9.807066 5.804374 4.642863 3.852909 1.530986 0.000000 7.543449 3.618714 2.857967 1.461594 1.530569 2.543765 0.000000 11.050590 6.780458 5.662600 5.046449 2.548477 1.530059 3.912185 0.000000 5.712212 1.367714 1.223207 1.345509 3.251543 4.621217 2.457375 5.693748 0.000000 4.674180 1.447207 2.697364 3.563346 5.482056 6.903039 4.841186 7.799734 2.392286 0.000000 3.216511 2.413554 3.137829 4.203634 6.304540 7.619041 5.398723 8.672500 3.066976 1.457679 0.000000 2.009853 3.486616 3.911919 5.010814 7.153536 8.373855 6.103574 9.518260 3.969422 2.664466 1.206889 0.000000 8.488795 4.090044 3.000953 2.729578 1.096054 2.163341 2.150588 2.785759 3.017106 5.022650 5.925790 6.833140 0.000000 9.265319 4.446645 4.128612 2.737239 1.096877 2.163933 2.154317 2.783607 3.624302 5.681451 6.652623 7.586127 1.762224 0.000000 10.180541 6.260838 5.303351 4.132475 2.158371 1.097115 2.766376 2.160244 5.123369 7.474245 8.125271 8.826120 3.065841 2.512954 0.000000 9.483307 6.012527 4.484384 4.127561 2.156469 1.096781 2.765064 2.159947 4.714323 6.986882 7.543486 8.190719 2.507730 3.065116 1.756506 0.000000 7.109574 3.936995 2.592524 2.076232 2.167159 2.785247 1.091978 4.212301 2.624109 4.953478 5.284045 5.841902 2.507353 3.064285 3.100401 2.556812 0.000000 8.005708 4.286703 3.829738 2.067564 2.169666 2.799182 1.092630 4.222655 3.287470 5.601736 6.069958 6.690083 3.063147 2.505737 2.573212 3.119789 1.761310 0.000000 11.522050 6.901451 6.123616 5.217228 2.815226 2.179296 4.237223 1.095360 5.963347 7.991934 8.978795 9.896667 3.148763 2.603738 2.524196 3.078060 4.773212 4.442418 0.000000 10.905857 6.675168 5.424332 5.212707 2.813301 2.178316 4.235518 1.095234 5.612937 7.534755 8.451860 9.329923 2.604355 3.143197 3.077650 2.522447 4.436035 4.781045 1.768306 0.000000 11.838007 7.786496 6.542640 5.969532 3.501978 2.181739 4.719848 1.094436 6.644538 8.800289 9.604976 10.394485 3.790206 3.789326 2.503138 2.503065 4.891019 4.905307 1.768387 1.768349 0.000000 6.983452 2.327792 3.154144 1.010632 2.995493 4.369118 2.141187 5.477447 2.020396 3.772620 4.503639 5.346360 3.353971 2.864313 4.500857 4.825955 2.957881 2.367865 5.456613 5.729005 6.423403 0.000000 5.160956 2.088429 2.489095 3.873942 5.364427 6.721380 4.958239 7.479113 2.589046 1.092102 2.107793 3.220144 4.709812 5.644186 7.428196 6.746057 4.987590 5.861384 7.730564 7.072956 8.468945 4.253477 0.000000 5.157479 2.017274 3.715347 4.242448 6.162566 7.643250 5.606125 8.458995 3.240553 1.090849 2.104856 3.207053 5.722006 6.194009 8.187986 7.836320 5.859287 6.301313 8.533850 8.194646 9.498286 4.221946 1.774298 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9021,-.5649,-.0091;-.934,1.7774,.4967;-1.5117,.0966,-.9336;-2.5566,.3631,1.0861;-4.8198,-.1208,.1451;-5.8842,-1.201,-.0654;-3.588,-.6521,.8819;-7.1195,-.6782,-.8014;-1.6699,.6855,.1268;.1311,2.1688,-.4015;1.3049,1.3136,-.2763;2.2881,.6224,-.1668;-4.5048,.2829,-.824;-5.2459,.7135,.7158;-6.183,-1.6103,.9077;-5.4463,-2.0333,-.6297;-3.1405,-1.4786,.326;-3.8665,-1.0328,1.8675;-7.5962,.1355,-.2442;-6.8537,-.2917,-1.7911;-7.8646,-1.4675,-.941;-2.6403,.9929,1.872;-.2344,2.1744,-1.4307;.3703,3.1922,-.109; 1.6489961 0.1271995 0.1221398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 -5.10667712e-01 4.28737770e-01 1.09371103e+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 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008681388 -0.001071198 -0.002292490 -0.004155163 0.004679616 0.013092685 0.001330638 -0.002317631 -0.016436864 0.000105334 -0.002388513 0.005480162 -0.001583596 0.001526965 -0.000235883 0.000893929 -0.001971640 -0.000475328 0.000561642 -0.006887462 -0.000753608 -0.003143860 -0.001202060 -0.000836652 -0.001957302 -0.004865090 0.004900141 0.005972623 0.011614212 -0.006487295 -0.003569593 0.001420109 0.000531488 -0.001824444 0.000781704 0.000882389 0.000224920 0.001184242 -0.001220050 -0.000653497 0.000453121 0.001646884 0.000605762 -0.001120238 0.001705875 0.001185008 -0.000129917 -0.001611253 0.000764774 0.001172286 -0.001538058 0.000219818 -0.001001250 0.001735394 -0.001084390 0.000653167 0.002205184 -0.000343220 0.001839367 -0.001899973 -0.000578490 -0.002285200 -0.000734951 0.000335520 0.002324040 0.001158859 -0.001352569 -0.002358997 -0.000500585 -0.000635232 -0.000049631 0.001683931 0.016436864 0.003764097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.790786200766 -528.790919930960 -0.000133730194 -528.790920955942 -0.000001024983 -528.790921056450 -0.000000100507 -528.790921118753 -0.000000062303 -528.790921122812 -0.000000004059 -528.790921123372 -0.000000000560 -528.790921123327 0.000000000044 -528.790921123358 -0.000000000031 -528.790921123328 0.000000000031 -528.790921123327 0.000000000001 -528.790921123 11 5.183815625326e+02 -2.493440310346e+03 8.141491991750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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) PT24268.100S Mon Oct 7 14:41:25 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.464366 -0.123064 -0.447767 -0.340451 -0.012729 -0.236637 -0.340975 -0.582647 0.154264 -0.061537 1.887865 -2.466702 0.153132 0.142036 0.145391 0.148183 0.179138 0.162829 0.141705 0.143068 0.145064 0.319270 0.217572 0.208629 -0.00000 -19.17210 -19.10679 -14.34158 -10.32696 -10.25375 -10.20312 -10.20161 -10.18314 -10.16016 -10.15991 -10.15121 -1.11557 -1.02491 -0.93661 -0.80285 -0.78964 -0.75227 -0.72136 -0.69002 -0.64404 -0.59330 -0.57951 -0.57138 -0.51709 -0.50010 -0.47249 -0.46245 -0.45489 -0.44613 -0.43860 -0.42002 -0.40870 -0.38743 -0.38201 -0.35251 -0.35127 -0.33413 -0.33256 -0.32754 -0.32480 -0.31984 -0.29837 -0.26660 -0.25796 -0.25251 -0.03016 0.00106 0.01227 0.01775 0.02586 0.02727 0.03090 0.03428 0.03910 0.04359 0.05045 0.05808 0.06328 0.06662 0.06995 0.07862 0.08222 0.09126 0.09350 0.09956 0.10188 0.11084 0.11382 0.12320 0.12481 0.13804 0.14303 0.15302 0.15902 0.16219 0.16429 0.17073 0.17885 0.18230 0.18595 0.19035 0.19774 0.19966 0.20147 0.20899 0.21348 0.21933 0.22679 0.23329 0.23647 0.24437 0.24690 0.24948 0.25693 0.26914 0.27211 0.27505 0.27924 0.28373 0.29295 0.29557 0.30074 0.30709 0.31003 0.31371 0.33141 0.34936 0.35506 0.36596 0.37645 0.39105 0.40065 0.40893 0.41405 0.42473 0.43682 0.45087 0.47731 0.48692 0.49493 0.51644 0.52718 0.52895 0.53843 0.54191 0.56029 0.57218 0.58021 0.58765 0.60181 0.60721 0.61509 0.63315 0.64410 0.64990 0.65486 0.66121 0.67046 0.67737 0.68325 0.69009 0.69123 0.69927 0.70326 0.70904 0.71758 0.73138 0.73846 0.75228 0.76108 0.77404 0.79944 0.82681 0.85905 0.87058 0.89514 0.90386 0.91552 0.93159 0.97115 0.98324 0.98874 1.02842 1.04447 1.05549 1.07786 1.08716 1.11842 1.12495 1.17068 1.17387 1.17971 1.18402 1.20262 1.24260 1.25870 1.26472 1.26984 1.27752 1.31523 1.33691 1.34661 1.37289 1.38287 1.39989 1.42703 1.46604 1.46936 1.48364 1.52054 1.54118 1.55349 1.56235 1.56919 1.58075 1.58887 1.60647 1.61064 1.61882 1.65070 1.67053 1.67658 1.68077 1.69230 1.69824 1.70833 1.73046 1.73633 1.74870 1.76189 1.77984 1.78625 1.79990 1.81707 1.83870 1.87161 1.87309 1.89640 1.91808 1.94727 1.96020 2.01743 2.02720 2.04610 2.07310 2.09281 2.12571 2.14725 2.14977 2.16979 2.20334 2.26093 2.28094 2.30899 2.32931 2.34895 2.35610 2.38093 2.39506 2.45642 2.46281 2.47174 2.50738 2.51637 2.53481 2.54234 2.57289 2.58132 2.59272 2.60562 2.63362 2.64638 2.66439 2.68797 2.70141 2.70824 2.72421 2.74576 2.76431 2.76573 2.77396 2.78483 2.80412 2.81959 2.84658 2.86434 2.87850 2.90593 2.91155 2.92816 2.94218 2.95034 2.95220 2.99258 3.01149 3.05143 3.06613 3.08451 3.18068 3.21196 3.22217 3.34388 3.36439 3.37145 3.44155 3.47674 3.60159 3.64044 3.79568 3.80639 3.81489 3.81700 3.85172 3.87133 3.87537 3.88508 3.95459 4.07281 4.09965 4.12207 4.21382 4.34690 4.81672 4.92124 5.03575 5.08196 5.21736 5.39087 5.69269 5.84904 11.94864 23.34907 23.82134 23.87141 23.87849 23.89159 23.91626 23.97707 24.87513 35.61060 49.90299 50.01553 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.464328 -0.139522 -0.448549 -0.333793 -0.017046 -0.237655 -0.336562 -0.584549 0.146722 -0.051126 2.032350 -2.617265 0.154341 0.143748 0.146924 0.148270 0.180644 0.165121 0.142332 0.144526 0.146178 0.320000 0.219432 0.211152 -0.00000 -4.39599307e-01 3.23329372e-01 1.09396916e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1173 0.8218 2.7806 3.1073 -65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662 12.1988 -2.7246 -9.4742 -4.4862 -8.2905 -2.0662 276.1343 -20.0922 12.6974 92.3798 -46.5606 32.6949 76.1084 -7.3630 -3.9838 -2.7356 -7267.1858 -612.5174 -287.6345 -279.0496 -115.9282 -174.6223 -7.1804 -43.4481 5.7994 -1361.0717 -1319.6902 -156.3631 11.2425 -3.8397 -68.9410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7909211 6.468E-10 2.136E-6 5.3302158,0.1433659,-5.4735817,3.6231099,-7.7632249,-4.1078012 C01 [X(C8H12I1N1O2)] -0.1988294 -0.2403797 1.1820501 -0.000003972 0.000005390 -0.000002058 -0.000000092 0.000000559 -0.000001170 -0.000001466 0.000001361 -0.000001979 0.000001790 0.000001370 -0.000001465 -0.000000441 0.000000050 0.000000010 0.000002960 -0.000001504 -0.000001494 0.000002341 -0.000002824 -0.000002279 -0.000000286 -0.000001527 -0.000000041 -0.000001556 0.000000534 0.000005218 -0.000005539 -0.000000656 0.000004623 -0.000000763 0.000002374 0.000001040 -0.000002502 0.000003545 -0.000000485 0.000000098 -0.000000826 0.000001052 0.000002276 -0.000003149 0.000000493 0.000002402 -0.000001295 -0.000002482 0.000000395 0.000000740 -0.000001996 0.000000175 0.000001508 -0.000002018 0.000002058 -0.000000561 -0.000002665 0.000002264 -0.000003109 0.000000654 0.000000267 -0.000000934 0.000001416 0.000001733 -0.000001111 -0.000000796 0.000002282 -0.000001693 -0.000000086 -0.000002514 0.000001898 0.000003021 -0.000001908 -0.000000138 0.000003486 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0004,1.299,-1.1622;-1.9864,.5113,.746;-2.115,-.806,-1.1121;-2.5259,-1.6416,.9796;-4.4764,-3.0019,.2133;-4.9341,-4.3906,-.2405;-2.9841,-2.9617,.551;-6.4252,-4.4397,-.5801;-2.2096,-.6735,.1003;-1.5343,1.6148,-.0738;-.1199,1.5123,-.4113;1.0546,1.4457,-.6806;-4.68,-2.2685,-.5754;-5.0512,-2.6916,1.0945;-4.7134,-5.121,.5478;-4.3486,-4.6946,-1.1167;-2.3907,-3.258,-.3165;-2.7557,-3.6611,1.3588;-7.0369,-4.1697,.2875;-6.6682,-3.7413,-1.388;-6.7282,-5.4407,-.9027;-2.6568,-1.3688,1.9438;-2.1432,1.6793,-.9781;-1.7188,2.4998,.5368; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization iodocarb CONF11 octanol EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0004,1.299,-1.1622;-1.9864,.5113,.746;-2.115,-.806,-1.1121;-2.5259,-1.6416,.9796;-4.4764,-3.0019,.2133;-4.9341,-4.3906,-.2405;-2.9841,-2.9617,.551;-6.4252,-4.4398,-.5801;-2.2096,-.6735,.1003;-1.5343,1.6148,-.0738;-.1199,1.5123,-.4113;1.0546,1.4457,-.6806;-4.68,-2.2685,-.5754;-5.0512,-2.6916,1.0945;-4.7134,-5.121,.5478;-4.3486,-4.6946,-1.1167;-2.3907,-3.258,-.3165;-2.7557,-3.6611,1.3588;-7.0369,-4.1697,.2875;-6.6682,-3.7413,-1.388;-6.7282,-5.4407,-.9027;-2.6568,-1.3688,1.9438;-2.1432,1.6793,-.9781;-1.7188,2.4998,.5368; Optimization iodocarb CONF11 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0099 1.3677 1.4472 1.2232 1.4616 1.3455 1.0106 1.531 1.5306 1.0961 1.0969 1.5301 1.0971 1.0968 1.092 1.0926 1.0954 1.0952 1.0944 1.4577 1.0921 1.0908 1.2069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.3643 122.1336 118.8845 117.3681 112.3772 109.7629 109.7612 108.7964 109.0387 106.9492 112.7234 109.3123 109.1833 109.5221 109.5184 106.3813 113.2073 107.9183 107.2045 110.3333 110.4933 107.4596 111.1321 111.0614 111.3835 107.6518 107.716 107.7216 123.3095 110.676 126.0115 112.3739 109.8712 104.3969 110.6972 110.5366 108.7404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 17 17 17 17 -1 -1 -2 -2 180.9115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8934 180.4621 181.0543 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 -4.0666 175.3359 -77.3847 46.3382 162.7918 -82.198 40.2124 155.6937 82.9331 -154.6566 -39.1752 171.8241 -8.7932 6.4794 -174.1379 179.996 57.9465 -58.0511 -58.7942 179.1563 63.1587 58.4788 -63.5707 -179.5683 179.6813 58.6253 -60.0661 57.9194 -63.1366 178.172 -58.39 -179.4459 61.8627 -59.9593 59.8562 179.9282 61.9718 -178.2127 -58.1408 178.2771 -61.9073 58.1646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00200 0.00267 0.00271 0.00320 0.00443 0.00911 0.01636 0.02366 0.03092 0.03329 0.03769 0.03801 0.03898 0.04296 0.04513 0.04560 0.04691 0.05218 0.06533 0.06906 0.07204 0.07954 0.08449 0.08651 0.09859 0.11125 0.11394 0.12036 0.12324 0.12750 0.13666 0.14005 0.15769 0.16119 0.18435 0.18638 0.19147 0.20352 0.20587 0.21774 0.23437 0.24833 0.27360 0.28585 0.29641 0.30594 0.31961 0.32022 0.32235 0.32750 0.32866 0.32989 0.33262 0.33339 0.33504 0.33688 0.33910 0.33986 0.35704 0.37737 0.45432 0.46652 0.51464 0.78200 1.04570 Angle between quadratic step and forces= 71.56 degrees. 1 2 0.00010229 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.79807 2.58461 2.73482 2.31153 2.76201 2.54264 1.90982 2.89314 2.89236 2.07124 2.07280 2.89139 2.07325 2.07262 2.06354 2.06477 2.06993 2.06969 2.06818 2.75461 2.06377 2.06141 2.28069 2.03094 2.13163 2.07493 2.04846 1.96135 1.91572 1.91569 1.89885 1.90308 1.86662 1.96739 1.90786 1.90561 1.91152 1.91146 1.85670 1.97584 1.88353 1.87107 1.92568 1.92847 1.87552 1.93962 1.93839 1.94401 1.87888 1.88000 1.88010 2.15216 1.93166 2.19932 1.96129 1.91761 1.82207 1.93203 1.92923 1.89788 3.15750 3.12228 3.14966 3.15999 -0.07098 3.06019 -1.35062 0.80875 2.84125 -1.43463 0.70184 2.71737 1.44745 -2.69927 -0.68374 2.99890 -0.15347 0.11309 -3.03928 3.14152 1.01136 -1.01318 -1.02615 3.12687 1.10233 1.02065 -1.10952 -3.13406 3.13603 1.02320 -1.04835 1.01088 -1.10194 3.10969 -1.01910 -3.13192 1.07971 -1.04649 1.04469 3.14034 1.08161 -3.11040 -1.01475 3.11152 -1.08049 1.01516 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.79807 2.58460 2.73481 2.31153 2.76202 2.54264 1.90982 2.89315 2.89236 2.07124 2.07280 2.89140 2.07324 2.07261 2.06354 2.06477 2.06993 2.06969 2.06818 2.75462 2.06377 2.06140 2.28069 2.03095 2.13164 2.07493 2.04846 1.96135 1.91572 1.91569 1.89885 1.90308 1.86662 1.96739 1.90786 1.90561 1.91152 1.91145 1.85671 1.97584 1.88353 1.87107 1.92568 1.92847 1.87553 1.93962 1.93839 1.94401 1.87888 1.88000 1.88010 2.15216 1.93166 2.19931 1.96129 1.91762 1.82207 1.93203 1.92923 1.89788 3.15749 3.12227 3.14965 3.15998 -0.07106 3.06010 -1.35063 0.80874 2.84125 -1.43465 0.70182 2.71735 1.44747 -2.69925 -0.68372 2.99888 -0.15349 0.11303 -3.03933 3.14151 1.01135 -1.01320 -1.02617 3.12686 1.10231 1.02064 -1.10952 -3.13407 3.13602 1.02320 -1.04837 1.01087 -1.10195 3.10967 -1.01911 -3.13193 1.07969 -1.04650 1.04468 3.14033 1.08160 -3.11041 -1.01476 3.11151 -1.08050 1.01515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000538 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.658952e-10 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0099 1.3677 1.4472 1.2232 1.4616 1.3455 1.0106 1.531 1.5306 1.0961 1.0969 1.5301 1.0971 1.0968 1.092 1.0926 1.0954 1.0952 1.0944 1.4577 1.0921 1.0908 1.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.3643 122.1336 118.8845 117.3681 112.3772 109.7629 109.7612 108.7964 109.0387 106.9492 112.7234 109.3123 109.1833 109.5221 109.5184 106.3813 113.2073 107.9183 107.2045 110.3333 110.4933 107.4596 111.1321 111.0614 111.3835 107.6518 107.716 107.7216 123.3095 110.676 126.0115 112.3739 109.8712 104.3969 110.6972 110.5366 108.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 17 17 17 -1 -1 -2 180.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8934 180.4621 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 -4.0666 175.3359 -77.3847 46.3382 162.7918 -82.198 40.2124 155.6937 82.9331 -154.6566 -39.1752 171.8241 -8.7932 6.4794 -174.1379 179.996 57.9465 -58.0511 -58.7942 179.1563 63.1587 58.4788 -63.5707 -179.5683 179.6813 58.6253 -60.0661 57.9194 -63.1366 178.172 -58.39 -179.4459 61.8627 -59.9593 59.8562 179.9282 61.9718 -178.2127 -58.1408 178.2771 -61.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0187564129 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.397267 0.000000 5.531856 2.281309 0.000000 6.616288 2.231720 2.289533 0.000000 8.734615 4.338949 3.486374 2.498394 0.000000 9.807066 5.804374 4.642863 3.852909 1.530986 0.000000 7.543449 3.618714 2.857967 1.461594 1.530569 2.543765 0.000000 11.050590 6.780458 5.662600 5.046449 2.548477 1.530059 3.912185 0.000000 5.712212 1.367714 1.223207 1.345509 3.251543 4.621217 2.457375 5.693748 0.000000 4.674180 1.447207 2.697364 3.563346 5.482056 6.903039 4.841186 7.799734 2.392286 0.000000 3.216511 2.413554 3.137829 4.203634 6.304540 7.619041 5.398723 8.672500 3.066976 1.457679 0.000000 2.009853 3.486616 3.911919 5.010814 7.153536 8.373855 6.103574 9.518260 3.969422 2.664466 1.206889 0.000000 8.488795 4.090044 3.000953 2.729578 1.096054 2.163341 2.150588 2.785759 3.017106 5.022650 5.925790 6.833140 0.000000 9.265319 4.446645 4.128612 2.737239 1.096877 2.163933 2.154317 2.783607 3.624302 5.681451 6.652623 7.586127 1.762224 0.000000 10.180541 6.260838 5.303351 4.132475 2.158371 1.097115 2.766376 2.160244 5.123369 7.474245 8.125271 8.826120 3.065841 2.512954 0.000000 9.483307 6.012527 4.484384 4.127561 2.156469 1.096781 2.765064 2.159947 4.714323 6.986882 7.543486 8.190719 2.507730 3.065116 1.756506 0.000000 7.109574 3.936995 2.592524 2.076232 2.167159 2.785247 1.091978 4.212301 2.624109 4.953478 5.284045 5.841902 2.507353 3.064285 3.100401 2.556812 0.000000 8.005708 4.286703 3.829738 2.067564 2.169666 2.799182 1.092630 4.222655 3.287470 5.601736 6.069958 6.690083 3.063147 2.505737 2.573212 3.119789 1.761310 0.000000 11.522050 6.901451 6.123616 5.217228 2.815226 2.179296 4.237223 1.095360 5.963347 7.991934 8.978795 9.896667 3.148763 2.603738 2.524196 3.078060 4.773212 4.442418 0.000000 10.905857 6.675168 5.424332 5.212707 2.813301 2.178316 4.235518 1.095234 5.612937 7.534755 8.451860 9.329923 2.604355 3.143197 3.077650 2.522447 4.436035 4.781045 1.768306 0.000000 11.838007 7.786496 6.542640 5.969532 3.501978 2.181739 4.719848 1.094436 6.644538 8.800289 9.604976 10.394485 3.790206 3.789326 2.503138 2.503065 4.891019 4.905307 1.768387 1.768349 0.000000 6.983452 2.327792 3.154144 1.010632 2.995493 4.369118 2.141187 5.477447 2.020396 3.772620 4.503639 5.346360 3.353971 2.864313 4.500857 4.825955 2.957881 2.367865 5.456613 5.729005 6.423403 0.000000 5.160956 2.088429 2.489095 3.873942 5.364427 6.721380 4.958239 7.479113 2.589046 1.092102 2.107793 3.220144 4.709812 5.644186 7.428196 6.746057 4.987590 5.861384 7.730564 7.072956 8.468945 4.253477 0.000000 5.157479 2.017274 3.715347 4.242448 6.162566 7.643250 5.606125 8.458995 3.240553 1.090849 2.104856 3.207053 5.722006 6.194009 8.187986 7.836320 5.859287 6.301313 8.533850 8.194646 9.498286 4.221946 1.774298 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9021,-.5649,-.0091;-.934,1.7774,.4967;-1.5117,.0966,-.9336;-2.5566,.3631,1.0861;-4.8198,-.1208,.1451;-5.8842,-1.201,-.0654;-3.588,-.6521,.8819;-7.1195,-.6782,-.8014;-1.6699,.6855,.1268;.1311,2.1688,-.4015;1.3049,1.3136,-.2763;2.2881,.6224,-.1668;-4.5048,.2829,-.824;-5.2459,.7135,.7158;-6.183,-1.6103,.9077;-5.4463,-2.0333,-.6297;-3.1405,-1.4786,.326;-3.8665,-1.0328,1.8675;-7.5962,.1355,-.2442;-6.8537,-.2917,-1.7911;-7.8646,-1.4675,-.941;-2.6403,.9929,1.872;-.2344,2.1744,-1.4307;.3703,3.1922,-.109; 1.6489961 0.1271995 0.1221398 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790921123342 -528.790921123352 -0.000000000010 -528.790921123 2 5.183815625809e+02 -2.493440310936e+03 8.141491997162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 7433 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1370824772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.66D-14 1.33D-09 XBig12= 1.29D+02 4.06D+00. AX will form 72 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 1 Test12= 1.66D-14 1.33D-09 XBig12= 1.93D+01 7.48D-01. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 2.84D-01 8.79D-02. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 7.67D-04 4.58D-03. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.98D-06 1.84D-04. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 53 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.76D-09 4.68D-06. 15 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 3.18D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 4.19D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.03D-15 Solved reduced A of dimension 431 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.374 -25.822 160.907 -1.836 -1.999 137.602 208.673 -37.359 173.025 -2.853 0.488 149.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9021.300S Mon Oct 7 15:21:09 2024 -19.17210 -19.10679 -14.34158 -10.32696 -10.25375 -10.20312 -10.20161 -10.18314 -10.16016 -10.15991 -10.15121 -1.11557 -1.02491 -0.93661 -0.80285 -0.78964 -0.75227 -0.72136 -0.69002 -0.64404 -0.59330 -0.57951 -0.57138 -0.51709 -0.50010 -0.47249 -0.46245 -0.45489 -0.44613 -0.43860 -0.42002 -0.40870 -0.38743 -0.38201 -0.35251 -0.35127 -0.33413 -0.33256 -0.32754 -0.32480 -0.31984 -0.29837 -0.26660 -0.25796 -0.25251 -0.03016 0.00106 0.01227 0.01775 0.02586 0.02727 0.03090 0.03428 0.03910 0.04359 0.05045 0.05808 0.06328 0.06662 0.06995 0.07862 0.08222 0.09126 0.09350 0.09956 0.10188 0.11084 0.11382 0.12320 0.12481 0.13804 0.14303 0.15302 0.15902 0.16219 0.16429 0.17073 0.17885 0.18230 0.18595 0.19035 0.19774 0.19966 0.20147 0.20899 0.21348 0.21933 0.22679 0.23329 0.23647 0.24437 0.24690 0.24948 0.25693 0.26914 0.27211 0.27505 0.27924 0.28373 0.29295 0.29557 0.30074 0.30709 0.31003 0.31371 0.33141 0.34936 0.35506 0.36596 0.37645 0.39105 0.40065 0.40893 0.41405 0.42473 0.43682 0.45087 0.47731 0.48692 0.49493 0.51644 0.52718 0.52895 0.53843 0.54191 0.56029 0.57218 0.58021 0.58765 0.60181 0.60721 0.61509 0.63315 0.64410 0.64990 0.65486 0.66121 0.67046 0.67737 0.68325 0.69009 0.69123 0.69927 0.70326 0.70904 0.71758 0.73138 0.73846 0.75228 0.76108 0.77404 0.79944 0.82681 0.85905 0.87058 0.89514 0.90386 0.91552 0.93159 0.97115 0.98324 0.98874 1.02842 1.04447 1.05549 1.07786 1.08716 1.11842 1.12495 1.17068 1.17387 1.17971 1.18402 1.20262 1.24260 1.25870 1.26472 1.26984 1.27752 1.31523 1.33691 1.34661 1.37289 1.38287 1.39989 1.42703 1.46604 1.46936 1.48364 1.52054 1.54118 1.55349 1.56235 1.56919 1.58075 1.58887 1.60647 1.61064 1.61882 1.65070 1.67053 1.67658 1.68077 1.69230 1.69824 1.70833 1.73046 1.73633 1.74870 1.76189 1.77984 1.78625 1.79990 1.81707 1.83870 1.87161 1.87309 1.89640 1.91808 1.94727 1.96020 2.01743 2.02720 2.04610 2.07310 2.09281 2.12571 2.14725 2.14977 2.16979 2.20334 2.26093 2.28094 2.30899 2.32931 2.34895 2.35610 2.38093 2.39506 2.45642 2.46281 2.47174 2.50738 2.51637 2.53481 2.54234 2.57289 2.58132 2.59272 2.60562 2.63362 2.64638 2.66439 2.68797 2.70141 2.70824 2.72421 2.74576 2.76431 2.76573 2.77396 2.78483 2.80412 2.81959 2.84658 2.86434 2.87850 2.90593 2.91155 2.92816 2.94218 2.95034 2.95220 2.99258 3.01149 3.05143 3.06613 3.08451 3.18068 3.21196 3.22217 3.34388 3.36439 3.37145 3.44155 3.47674 3.60159 3.64044 3.79568 3.80639 3.81489 3.81700 3.85172 3.87133 3.87537 3.88508 3.95459 4.07281 4.09965 4.12207 4.21382 4.34690 4.81672 4.92124 5.03575 5.08196 5.21736 5.39087 5.69269 5.84904 11.94864 23.34907 23.82134 23.87141 23.87849 23.89159 23.91626 23.97707 24.87513 35.61060 49.90299 50.01553 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.464328 -0.139522 -0.448549 -0.333794 -0.017046 -0.237655 -0.336562 -0.584549 0.146722 -0.051126 2.032350 -2.617265 0.154341 0.143748 0.146924 0.148270 0.180644 0.165121 0.142332 0.144526 0.146178 0.320000 0.219432 0.211152 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O N C C C C C C C C 0.464328 -0.139522 -0.448549 -0.013794 0.281043 0.057539 0.009203 -0.151513 0.146722 0.379458 2.032350 -2.617265 -0.00000 -4.39599306e-01 3.23329389e-01 1.09396916e+00 2.12373762e+02 -2.58217277e+01 1.60907329e+02 -1.83606197e+00 -1.99891340e+00 1.37601861e+02 -7.9324 -5.7152 -5.1305 -0.0009 -0.0004 0.0005 12.9904 17.0153 43.7057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9385 16.9371 43.6856 64.0012 76.1982 116.9417 118.7781 140.8173 201.7214 238.1691 243.0836 260.9247 304.5022 317.3692 350.9978 376.0462 435.1314 473.0858 522.9652 629.9960 684.9043 750.1928 780.4654 801.8568 895.0300 913.7473 959.3304 982.9972 1012.8416 1029.9670 1034.6521 1061.9869 1119.8215 1135.3994 1180.8523 1237.3732 1265.2688 1294.7031 1297.5531 1326.9105 1340.8561 1380.0332 1394.0203 1407.7534 1411.1369 1461.1892 1471.3017 1477.6380 1486.6995 1489.6223 1499.6169 1537.0494 1710.1556 2278.4557 3002.6182 3009.8596 3012.6747 3025.8954 3049.6075 3057.2348 3068.6403 3073.0651 3076.4994 3103.4543 3116.1623 3610.6873 3.7619 5.8262 5.7156 7.6236 1.7188 4.1502 3.7291 6.3609 3.6875 2.0635 6.7358 1.3631 6.0761 4.1577 3.9023 4.6479 2.8387 1.1999 5.6428 5.6185 4.1138 1.0941 10.1984 1.2883 2.2783 1.8619 2.7982 1.8444 3.6784 3.0923 2.7124 2.4399 3.6766 2.8933 1.9131 1.8903 1.4618 1.1196 1.2817 1.1170 1.0968 1.3753 1.2823 1.2738 1.3982 1.0842 1.0696 1.0674 1.0396 1.0793 1.0967 1.8795 10.0511 11.9041 1.0579 1.0545 1.0428 1.0995 1.1017 1.0622 1.0591 1.1031 1.1016 1.1066 1.1057 1.0782 0.0003 0.0010 0.0064 0.0184 0.0059 0.0334 0.0310 0.0743 0.0884 0.0690 0.2345 0.0547 0.3319 0.2467 0.2833 0.3872 0.3167 0.1582 0.9093 1.3139 1.1370 0.3628 3.6601 0.4881 1.0753 0.9159 1.5173 1.0501 2.2232 1.9328 1.7107 1.6213 2.7164 2.1976 1.5717 1.7053 1.3788 1.1057 1.2714 1.1587 1.1618 1.5432 1.4681 1.4873 1.6404 1.3638 1.3642 1.3731 1.3538 1.4110 1.4532 2.6162 17.3196 36.4107 5.6196 5.6283 5.5765 5.9312 6.0365 5.8495 5.8759 6.1376 6.1429 6.2794 6.3262 8.2816 0.8202 2.5266 0.2942 16.6628 1.1212 3.1681 3.8788 5.2454 3.7570 11.7942 4.9704 6.7441 2.8600 8.3620 12.9829 26.5401 1.5036 173.0986 13.3566 9.0427 6.5528 13.3946 31.1937 5.5940 21.3750 5.7644 65.8125 62.3701 1.9953 28.6454 122.0290 5.8936 233.0731 43.0735 0.5327 316.9127 142.1017 24.1632 0.9630 15.6481 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -528.7909211 5.006E-10 2.137E-6 0.1919608 0.2064163 -528.5845048 -528.5835607 -528.6457382 5.3302157,0.143366,-5.4735817,3.6231099,-7.7632249,-4.1078012 C01 [X(C8H12I1N1O2)] -0.1988294 -0.2403797 1.1820501 0.0774076 -0.0125929 0.0457664 0.0279007 0.2784836 -0.0037355 0.0598625 0.0037631 0.2656929 -0.843444 -0.3831143 0.1050037 -0.917673 -2.0410336 0.0144564 0.0847267 -0.2632658 -0.7817538 -0.618904 -0.1282378 0.1187472 -0.219088 -0.8971774 -0.0791872 0.1223954 0.076531 -1.758808 -0.760942 -0.226864 -0.0251838 -0.5802281 -1.3775243 0.4877182 0.1757742 0.5289585 -0.9300941 -0.0119125 -0.0675289 -0.1077919 -0.0520304 -0.0165208 0.026947 -0.0861958 -0.0692319 0.2238322 0.0919765 -0.0456647 -0.0028501 0.006683 0.1899752 -0.0385302 -0.0259023 -0.0313753 0.2184493 0.4641472 0.109375 0.10961 0.2877153 0.7753427 -0.0336203 0.1313774 0.1542805 0.2577831 0.0355078 -0.0295239 -0.0358988 -0.0500168 0.0750771 -0.0087073 -0.0415893 -0.0226542 0.140902 0.7523664 0.5867875 -0.2520631 1.0499996 2.7068532 -0.247315 -0.2090313 -0.1825371 2.4584167 1.1434744 0.2676423 -0.2448441 0.5331109 0.9348213 -0.2655723 -0.461121 -0.3746207 0.5717708 -0.7989107 -0.0125878 0.2181246 0.1250879 -0.1527058 -0.002563 0.1946305 0.0811478 -0.1117175 0.4118179 -0.0819821 -0.2042559 -0.0882756 -0.3598914 0.0174219 -0.2230205 0.0071219 -0.3267706 0.0280458 0.0207968 -0.0406226 0.030204 -0.0830585 0.1039901 -0.0565919 0.1346176 -0.0630978 -0.0478994 0.0356896 0.1012795 0.0291018 0.0205598 -0.0783887 0.12193 -0.0993949 -0.1305442 0.0090839 0.040414 -0.0681316 0.0258786 -0.1055056 0.1195089 -0.0788819 0.1611515 -0.0931844 -0.0747845 0.0487285 0.1217676 0.0177722 0.0130229 -0.0654002 0.1243049 -0.1001942 -0.1127705 -0.0323362 0.0149529 0.0740237 -0.0171678 0.0240364 -0.0247015 0.0813351 -0.1124106 -0.0254755 0.0297785 -0.0076565 -0.05499 -0.014234 -0.0787559 0.1003545 -0.0789015 0.1250528 -0.0485244 -0.0596498 0.028002 0.0895978 0.0581879 0.0721319 -0.0622972 0.14914 -0.0611235 -0.1142637 0.0177994 0.0155023 -0.0359455 0.0656102 -0.0343072 0.1520455 -0.0742958 0.1360444 -0.0765966 -0.0127549 -0.086411 -0.0371485 -0.1141384 -0.1735309 -0.0912836 -0.0526196 -0.0881376 0.0637089 0.351303 -0.0667868 0.0779658 -0.0638028 0.1653797 -0.0142149 0.0042327 -0.037002 0.3151448 -0.1088038 -0.0128024 -0.018226 -0.0962361 0.0766567 0.0118377 0.0254963 0.1042575 0.008231 -0.0423666 -0.0061379 0.0660655 -0.0443611 -0.0123288 -0.0187633 0.1129452 -0.0709788 0.0496693 214.7115243|12.6739014|153.0214635|-21.5879989|-2.6883171|143.1499644 -0.000003972 0.000005390 -0.000002058 -0.000000092 0.000000558 -0.000001171 -0.000001465 0.000001360 -0.000001980 0.000001790 0.000001369 -0.000001464 -0.000000442 0.000000050 0.000000010 0.000002960 -0.000001505 -0.000001493 0.000002341 -0.000002825 -0.000002279 -0.000000286 -0.000001527 -0.000000041 -0.000001555 0.000000539 0.000005218 -0.000005540 -0.000000657 0.000004624 -0.000000763 0.000002374 0.000001040 -0.000002501 0.000003545 -0.000000486 0.000000098 -0.000000826 0.000001052 0.000002276 -0.000003149 0.000000493 0.000002402 -0.000001295 -0.000002482 0.000000395 0.000000740 -0.000001996 0.000000175 0.000001508 -0.000002018 0.000002058 -0.000000562 -0.000002665 0.000002264 -0.000003109 0.000000654 0.000000267 -0.000000933 0.000001416 0.000001733 -0.000001112 -0.000000796 0.000002282 -0.000001692 -0.000000084 -0.000002514 0.000001898 0.000003021 -0.000001908 -0.000000138 0.000003486 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0004,1.299,-1.1622;-1.9864,.5113,.746;-2.115,-.806,-1.1121;-2.5259,-1.6416,.9796;-4.4764,-3.0019,.2133;-4.9341,-4.3906,-.2405;-2.9841,-2.9617,.551;-6.4252,-4.4397,-.5801;-2.2096,-.6735,.1003;-1.5343,1.6148,-.0738;-.1199,1.5123,-.4113;1.0546,1.4457,-.6806;-4.68,-2.2685,-.5754;-5.0512,-2.6916,1.0945;-4.7134,-5.121,.5478;-4.3486,-4.6946,-1.1167;-2.3907,-3.258,-.3165;-2.7557,-3.6611,1.3588;-7.0369,-4.1697,.2875;-6.6682,-3.7413,-1.388;-6.7282,-5.4407,-.9027;-2.6568,-1.3688,1.9438;-2.1432,1.6793,-.9781;-1.7188,2.4998,.5368; Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0004,1.299,-1.1622;-1.9864,.5113,.746;-2.115,-.806,-1.1121;-2.5259,-1.6416,.9796;-4.4764,-3.0019,.2133;-4.9341,-4.3906,-.2405;-2.9841,-2.9617,.551;-6.4252,-4.4398,-.5801;-2.2096,-.6735,.1003;-1.5343,1.6148,-.0738;-.1199,1.5123,-.4113;1.0546,1.4457,-.6806;-4.68,-2.2685,-.5754;-5.0512,-2.6916,1.0945;-4.7134,-5.121,.5478;-4.3486,-4.6946,-1.1167;-2.3907,-3.258,-.3165;-2.7557,-3.6611,1.3588;-7.0369,-4.1697,.2875;-6.6682,-3.7413,-1.388;-6.7282,-5.4407,-.9027;-2.6568,-1.3688,1.9438;-2.1432,1.6793,-.9781;-1.7188,2.4998,.5368; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 iodocarb CONF11 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0187564129 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397267 0.000000 5.531856 2.281309 0.000000 6.616288 2.231720 2.289533 0.000000 8.734615 4.338949 3.486374 2.498394 0.000000 9.807066 5.804374 4.642863 3.852909 1.530986 0.000000 7.543449 3.618714 2.857967 1.461594 1.530569 2.543765 0.000000 11.050590 6.780458 5.662600 5.046449 2.548477 1.530059 3.912185 0.000000 5.712212 1.367714 1.223207 1.345509 3.251543 4.621217 2.457375 5.693748 0.000000 4.674180 1.447207 2.697364 3.563346 5.482056 6.903039 4.841186 7.799734 2.392286 0.000000 3.216511 2.413554 3.137829 4.203634 6.304540 7.619041 5.398723 8.672500 3.066976 1.457679 0.000000 2.009853 3.486616 3.911919 5.010814 7.153536 8.373855 6.103574 9.518260 3.969422 2.664466 1.206889 0.000000 8.488795 4.090044 3.000953 2.729578 1.096054 2.163341 2.150588 2.785759 3.017106 5.022650 5.925790 6.833140 0.000000 9.265319 4.446645 4.128612 2.737239 1.096877 2.163933 2.154317 2.783607 3.624302 5.681451 6.652623 7.586127 1.762224 0.000000 10.180541 6.260838 5.303351 4.132475 2.158371 1.097115 2.766376 2.160244 5.123369 7.474245 8.125271 8.826120 3.065841 2.512954 0.000000 9.483307 6.012527 4.484384 4.127561 2.156469 1.096781 2.765064 2.159947 4.714323 6.986882 7.543486 8.190719 2.507730 3.065116 1.756506 0.000000 7.109574 3.936995 2.592524 2.076232 2.167159 2.785247 1.091978 4.212301 2.624109 4.953478 5.284045 5.841902 2.507353 3.064285 3.100401 2.556812 0.000000 8.005708 4.286703 3.829738 2.067564 2.169666 2.799182 1.092630 4.222655 3.287470 5.601736 6.069958 6.690083 3.063147 2.505737 2.573212 3.119789 1.761310 0.000000 11.522050 6.901451 6.123616 5.217228 2.815226 2.179296 4.237223 1.095360 5.963347 7.991934 8.978795 9.896667 3.148763 2.603738 2.524196 3.078060 4.773212 4.442418 0.000000 10.905857 6.675168 5.424332 5.212707 2.813301 2.178316 4.235518 1.095234 5.612937 7.534755 8.451860 9.329923 2.604355 3.143197 3.077650 2.522447 4.436035 4.781045 1.768306 0.000000 11.838007 7.786496 6.542640 5.969532 3.501978 2.181739 4.719848 1.094436 6.644538 8.800289 9.604976 10.394485 3.790206 3.789326 2.503138 2.503065 4.891019 4.905307 1.768387 1.768349 0.000000 6.983452 2.327792 3.154144 1.010632 2.995493 4.369118 2.141187 5.477447 2.020396 3.772620 4.503639 5.346360 3.353971 2.864313 4.500857 4.825955 2.957881 2.367865 5.456613 5.729005 6.423403 0.000000 5.160956 2.088429 2.489095 3.873942 5.364427 6.721380 4.958239 7.479113 2.589046 1.092102 2.107793 3.220144 4.709812 5.644186 7.428196 6.746057 4.987590 5.861384 7.730564 7.072956 8.468945 4.253477 0.000000 5.157479 2.017274 3.715347 4.242448 6.162566 7.643250 5.606125 8.458995 3.240553 1.090849 2.104856 3.207053 5.722006 6.194009 8.187986 7.836320 5.859287 6.301313 8.533850 8.194646 9.498286 4.221946 1.774298 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9021,-.5649,-.0091;-.934,1.7774,.4967;-1.5117,.0966,-.9336;-2.5566,.3631,1.0861;-4.8198,-.1208,.1451;-5.8842,-1.201,-.0654;-3.588,-.6521,.8819;-7.1195,-.6782,-.8014;-1.6699,.6855,.1268;.1311,2.1688,-.4015;1.3049,1.3136,-.2763;2.2881,.6224,-.1668;-4.5048,.2829,-.824;-5.2459,.7135,.7158;-6.183,-1.6103,.9077;-5.4463,-2.0333,-.6297;-3.1405,-1.4786,.326;-3.8665,-1.0328,1.8675;-7.5962,.1355,-.2442;-6.8537,-.2917,-1.7911;-7.8646,-1.4675,-.941;-2.6403,.9929,1.872;-.2344,2.1744,-1.4307;.3703,3.1922,-.109; 1.6489961 0.1271995 0.1221398 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790921123350 -528.790921123 1 5.183815625374e+02 -2.493440310836e+03 8.141491996595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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. PT227.200S Mon Oct 7 15:22:06 2024 -19.17210 -19.10679 -14.34158 -10.32696 -10.25375 -10.20312 -10.20161 -10.18314 -10.16016 -10.15991 -10.15121 -1.11557 -1.02491 -0.93661 -0.80285 -0.78964 -0.75227 -0.72136 -0.69002 -0.64404 -0.59330 -0.57951 -0.57138 -0.51709 -0.50010 -0.47249 -0.46245 -0.45489 -0.44613 -0.43860 -0.42002 -0.40870 -0.38743 -0.38201 -0.35251 -0.35127 -0.33413 -0.33256 -0.32754 -0.32480 -0.31984 -0.29837 -0.26660 -0.25796 -0.25251 -0.03016 0.00106 0.01227 0.01775 0.02586 0.02727 0.03090 0.03428 0.03910 0.04359 0.05045 0.05808 0.06328 0.06662 0.06995 0.07862 0.08222 0.09126 0.09350 0.09956 0.10188 0.11084 0.11382 0.12320 0.12481 0.13804 0.14303 0.15302 0.15902 0.16219 0.16429 0.17073 0.17885 0.18230 0.18595 0.19035 0.19774 0.19966 0.20147 0.20899 0.21348 0.21933 0.22679 0.23329 0.23647 0.24437 0.24690 0.24948 0.25693 0.26914 0.27211 0.27505 0.27924 0.28373 0.29295 0.29557 0.30074 0.30709 0.31003 0.31371 0.33141 0.34936 0.35506 0.36596 0.37645 0.39105 0.40065 0.40893 0.41405 0.42473 0.43682 0.45087 0.47731 0.48692 0.49493 0.51644 0.52718 0.52895 0.53843 0.54191 0.56029 0.57218 0.58021 0.58765 0.60181 0.60721 0.61509 0.63315 0.64410 0.64990 0.65486 0.66121 0.67046 0.67737 0.68325 0.69009 0.69123 0.69927 0.70326 0.70904 0.71758 0.73138 0.73846 0.75228 0.76108 0.77404 0.79944 0.82681 0.85905 0.87058 0.89514 0.90386 0.91552 0.93159 0.97115 0.98324 0.98874 1.02842 1.04447 1.05549 1.07786 1.08716 1.11842 1.12495 1.17068 1.17387 1.17971 1.18402 1.20262 1.24260 1.25870 1.26472 1.26984 1.27752 1.31523 1.33691 1.34661 1.37289 1.38287 1.39989 1.42703 1.46604 1.46936 1.48364 1.52054 1.54118 1.55349 1.56235 1.56919 1.58075 1.58887 1.60647 1.61064 1.61882 1.65070 1.67053 1.67658 1.68077 1.69230 1.69824 1.70833 1.73046 1.73633 1.74870 1.76189 1.77984 1.78625 1.79990 1.81707 1.83870 1.87161 1.87309 1.89640 1.91808 1.94727 1.96020 2.01743 2.02720 2.04610 2.07310 2.09281 2.12571 2.14725 2.14977 2.16979 2.20334 2.26093 2.28094 2.30899 2.32931 2.34895 2.35610 2.38093 2.39506 2.45642 2.46281 2.47174 2.50738 2.51637 2.53481 2.54234 2.57289 2.58132 2.59272 2.60562 2.63362 2.64638 2.66439 2.68797 2.70141 2.70824 2.72421 2.74576 2.76431 2.76573 2.77396 2.78483 2.80412 2.81959 2.84658 2.86434 2.87850 2.90593 2.91155 2.92816 2.94218 2.95034 2.95220 2.99258 3.01149 3.05143 3.06613 3.08451 3.18068 3.21196 3.22217 3.34388 3.36439 3.37145 3.44155 3.47674 3.60159 3.64044 3.79568 3.80639 3.81489 3.81700 3.85172 3.87133 3.87537 3.88508 3.95459 4.07281 4.09965 4.12207 4.21382 4.34690 4.81672 4.92124 5.03575 5.08196 5.21736 5.39087 5.69269 5.84904 11.94864 23.34907 23.82134 23.87141 23.87849 23.89159 23.91626 23.97707 24.87513 35.61060 49.90299 50.01553 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.464328 -0.139522 -0.448549 -0.333794 -0.017046 -0.237655 -0.336562 -0.584549 0.146722 -0.051126 2.032350 -2.617265 0.154341 0.143748 0.146924 0.148270 0.180644 0.165121 0.142332 0.144526 0.146178 0.320000 0.219432 0.211152 0.00000 -1.1173 0.8218 2.7806 3.1073 -65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662 12.1988 -2.7246 -9.4742 -4.4862 -8.2905 -2.0662 276.1343 -20.0922 12.6974 92.3798 -46.5606 32.6949 76.1084 -7.3630 -3.9838 -2.7356 -7267.1858 -612.5174 -287.6345 -279.0496 -115.9282 -174.6223 -7.1804 -43.4481 5.7994 -1361.0717 -1319.6902 -156.3631 11.2425 -3.8397 -68.9410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction iodocarb CONF11octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7909211 RMSD=4.569e-09 Dipole=-0.1988294,-0.2403797,1.1820501 Quadrupole=5.3302158,0.143366,-5.4735817,3.6231099,-7.7632249,-4.1078012 PG=C01 [X(C8H12I1N1O2)] 0 3.0004166561 1.2990319386 -1.1622233472 0 -1.9864109673 0.5112841408 0.7460465001 0 -2.1150218133 -0.8060116517 -1.1120605527 0 -2.5259431206 -1.6416097311 0.9795609645 0 -4.4764479739 -3.0018881723 0.21330607 0 -4.9341498071 -4.3905792231 -0.2405268507 0 -2.9841305475 -2.9616955673 0.5509645681 0 -6.4252420806 -4.4397499155 -0.5800965795 0 -2.20961913 -0.6735317575 0.1002663692 0 -1.5342895085 1.6148434898 -0.073800852 0 -0.1199352946 1.5122976271 -0.4113146339 0 1.0546380981 1.445703415 -0.680617759 0 -4.6799545473 -2.2684818427 -0.575385971 0 -5.0511740769 -2.6915954805 1.0945259619 0 -4.713384014 -5.1209803818 0.5477860455 0 -4.3485790458 -4.6945721543 -1.1166680218 0 -2.3907089942 -3.257998869 -0.3164864857 0 -2.7557401255 -3.6610674151 1.3587745196 0 -7.0369446085 -4.1697273882 0.2874981151 0 -6.668159459 -3.741341635 -1.3880284217 0 -6.7282445599 -5.440714687 -0.9026643471 0 -2.6567917639 -1.3687513766 1.9438242226 0 -2.143214628 1.6793158779 -0.9780912774 0 -1.7188176858 2.4997524938 0.5368028021 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP TD-FC Gen SP #P B3LYP/gen pseudo=read 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0004,1.299,-1.1622;-1.9864,.5113,.746;-2.115,-.806,-1.1121;-2.5259,-1.6416,.9796;-4.4764,-3.0019,.2133;-4.9341,-4.3906,-.2405;-2.9841,-2.9617,.551;-6.4252,-4.4398,-.5801;-2.2096,-.6735,.1003;-1.5343,1.6148,-.0738;-.1199,1.5123,-.4113;1.0546,1.4457,-.6806;-4.68,-2.2685,-.5754;-5.0512,-2.6916,1.0945;-4.7134,-5.121,.5478;-4.3486,-4.6946,-1.1167;-2.3907,-3.258,-.3165;-2.7557,-3.6611,1.3588;-7.0369,-4.1697,.2875;-6.6682,-3.7413,-1.388;-6.7282,-5.4407,-.9027;-2.6568,-1.3688,1.9438;-2.1432,1.6793,-.9781;-1.7188,2.4998,.5368; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=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=1,108=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 iodocarb CONF11 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0187564129 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397267 0.000000 5.531856 2.281309 0.000000 6.616288 2.231720 2.289533 0.000000 8.734615 4.338949 3.486374 2.498394 0.000000 9.807066 5.804374 4.642863 3.852909 1.530986 0.000000 7.543449 3.618714 2.857967 1.461594 1.530569 2.543765 0.000000 11.050590 6.780458 5.662600 5.046449 2.548477 1.530059 3.912185 0.000000 5.712212 1.367714 1.223207 1.345509 3.251543 4.621217 2.457375 5.693748 0.000000 4.674180 1.447207 2.697364 3.563346 5.482056 6.903039 4.841186 7.799734 2.392286 0.000000 3.216511 2.413554 3.137829 4.203634 6.304540 7.619041 5.398723 8.672500 3.066976 1.457679 0.000000 2.009853 3.486616 3.911919 5.010814 7.153536 8.373855 6.103574 9.518260 3.969422 2.664466 1.206889 0.000000 8.488795 4.090044 3.000953 2.729578 1.096054 2.163341 2.150588 2.785759 3.017106 5.022650 5.925790 6.833140 0.000000 9.265319 4.446645 4.128612 2.737239 1.096877 2.163933 2.154317 2.783607 3.624302 5.681451 6.652623 7.586127 1.762224 0.000000 10.180541 6.260838 5.303351 4.132475 2.158371 1.097115 2.766376 2.160244 5.123369 7.474245 8.125271 8.826120 3.065841 2.512954 0.000000 9.483307 6.012527 4.484384 4.127561 2.156469 1.096781 2.765064 2.159947 4.714323 6.986882 7.543486 8.190719 2.507730 3.065116 1.756506 0.000000 7.109574 3.936995 2.592524 2.076232 2.167159 2.785247 1.091978 4.212301 2.624109 4.953478 5.284045 5.841902 2.507353 3.064285 3.100401 2.556812 0.000000 8.005708 4.286703 3.829738 2.067564 2.169666 2.799182 1.092630 4.222655 3.287470 5.601736 6.069958 6.690083 3.063147 2.505737 2.573212 3.119789 1.761310 0.000000 11.522050 6.901451 6.123616 5.217228 2.815226 2.179296 4.237223 1.095360 5.963347 7.991934 8.978795 9.896667 3.148763 2.603738 2.524196 3.078060 4.773212 4.442418 0.000000 10.905857 6.675168 5.424332 5.212707 2.813301 2.178316 4.235518 1.095234 5.612937 7.534755 8.451860 9.329923 2.604355 3.143197 3.077650 2.522447 4.436035 4.781045 1.768306 0.000000 11.838007 7.786496 6.542640 5.969532 3.501978 2.181739 4.719848 1.094436 6.644538 8.800289 9.604976 10.394485 3.790206 3.789326 2.503138 2.503065 4.891019 4.905307 1.768387 1.768349 0.000000 6.983452 2.327792 3.154144 1.010632 2.995493 4.369118 2.141187 5.477447 2.020396 3.772620 4.503639 5.346360 3.353971 2.864313 4.500857 4.825955 2.957881 2.367865 5.456613 5.729005 6.423403 0.000000 5.160956 2.088429 2.489095 3.873942 5.364427 6.721380 4.958239 7.479113 2.589046 1.092102 2.107793 3.220144 4.709812 5.644186 7.428196 6.746057 4.987590 5.861384 7.730564 7.072956 8.468945 4.253477 0.000000 5.157479 2.017274 3.715347 4.242448 6.162566 7.643250 5.606125 8.458995 3.240553 1.090849 2.104856 3.207053 5.722006 6.194009 8.187986 7.836320 5.859287 6.301313 8.533850 8.194646 9.498286 4.221946 1.774298 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9021,-.5649,-.0091;-.934,1.7774,.4967;-1.5117,.0966,-.9336;-2.5566,.3631,1.0861;-4.8198,-.1208,.1451;-5.8842,-1.201,-.0654;-3.588,-.6521,.8819;-7.1195,-.6782,-.8014;-1.6699,.6855,.1268;.1311,2.1688,-.4015;1.3049,1.3136,-.2763;2.2881,.6224,-.1668;-4.5048,.2829,-.824;-5.2459,.7135,.7158;-6.183,-1.6103,.9077;-5.4463,-2.0333,-.6297;-3.1405,-1.4786,.326;-3.8665,-1.0328,1.8675;-7.5962,.1355,-.2442;-6.8537,-.2917,-1.7911;-7.8646,-1.4675,-.941;-2.6403,.9929,1.872;-.2344,2.1744,-1.4307;.3703,3.1922,-.109; 1.6489961 0.1271995 0.1221398 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790921123351 -528.790921123 1 5.183815625374e+02 -2.493440310836e+03 8.141491996595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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 4.9536 250.29 0.0034 0.000 45 46 0.69748 -528.608879339 2 Singlet-A 5.1057 242.84 0.0039 0.000 43 46 -0.17889 44 46 0.68097 3 Singlet-A 5.7088 217.18 0.0003 0.000 45 47 0.59427 45 48 0.30697 4 Singlet-A 5.9337 208.95 0.0023 0.000 43 46 0.67757 44 46 0.17119 5 Singlet-A 6.1329 202.16 0.0843 0.000 44 47 0.56024 44 48 0.19439 45 51 -0.17551 45 52 0.19738 45 55 -0.13661 6 Singlet-A 6.3024 196.73 0.0070 0.000 43 47 -0.13245 45 47 -0.29552 45 48 0.51742 45 49 0.31526 7 Singlet-A 6.4133 193.32 0.0020 0.000 43 47 0.53776 44 47 0.21330 44 48 -0.28503 44 49 -0.11304 45 49 0.12970 8 Singlet-A 6.4910 191.01 0.0090 0.000 43 47 0.35718 43 48 -0.10211 44 47 -0.17036 44 48 0.44164 44 49 0.30491 9 Singlet-A 6.5994 187.87 0.0003 0.000 44 51 -0.37061 44 52 0.39597 44 53 0.16141 44 54 -0.18299 44 55 -0.24824 44 56 0.10559 10 Singlet-A 6.7031 184.97 0.0002 0.000 39 46 -0.14074 42 46 0.67737 PT4892.700S Mon Oct 7 15:43:00 2024 -19.17210 -19.10679 -14.34158 -10.32696 -10.25375 -10.20312 -10.20161 -10.18314 -10.16016 -10.15991 -10.15121 -1.11557 -1.02491 -0.93661 -0.80285 -0.78964 -0.75227 -0.72136 -0.69002 -0.64404 -0.59330 -0.57951 -0.57138 -0.51709 -0.50010 -0.47249 -0.46245 -0.45489 -0.44613 -0.43860 -0.42002 -0.40870 -0.38743 -0.38201 -0.35251 -0.35127 -0.33413 -0.33256 -0.32754 -0.32480 -0.31984 -0.29837 -0.26660 -0.25796 -0.25251 -0.03016 0.00106 0.01227 0.01775 0.02586 0.02727 0.03090 0.03428 0.03910 0.04359 0.05045 0.05808 0.06328 0.06662 0.06995 0.07862 0.08222 0.09126 0.09350 0.09956 0.10188 0.11084 0.11382 0.12320 0.12481 0.13804 0.14303 0.15302 0.15902 0.16219 0.16429 0.17073 0.17885 0.18230 0.18595 0.19035 0.19774 0.19966 0.20147 0.20899 0.21348 0.21933 0.22679 0.23329 0.23647 0.24437 0.24690 0.24948 0.25693 0.26914 0.27211 0.27505 0.27924 0.28373 0.29295 0.29557 0.30074 0.30709 0.31003 0.31371 0.33141 0.34936 0.35506 0.36596 0.37645 0.39105 0.40065 0.40893 0.41405 0.42473 0.43682 0.45087 0.47731 0.48692 0.49493 0.51644 0.52718 0.52895 0.53843 0.54191 0.56029 0.57218 0.58021 0.58765 0.60181 0.60721 0.61509 0.63315 0.64410 0.64990 0.65486 0.66121 0.67046 0.67737 0.68325 0.69009 0.69123 0.69927 0.70326 0.70904 0.71758 0.73138 0.73846 0.75228 0.76108 0.77404 0.79944 0.82681 0.85905 0.87058 0.89514 0.90386 0.91552 0.93159 0.97115 0.98324 0.98874 1.02842 1.04447 1.05549 1.07786 1.08716 1.11842 1.12495 1.17068 1.17387 1.17971 1.18402 1.20262 1.24260 1.25870 1.26472 1.26984 1.27752 1.31523 1.33691 1.34661 1.37289 1.38287 1.39989 1.42703 1.46604 1.46936 1.48364 1.52054 1.54118 1.55349 1.56235 1.56919 1.58075 1.58887 1.60647 1.61064 1.61882 1.65070 1.67053 1.67658 1.68077 1.69230 1.69824 1.70833 1.73046 1.73633 1.74870 1.76189 1.77984 1.78625 1.79990 1.81707 1.83870 1.87161 1.87309 1.89640 1.91808 1.94727 1.96020 2.01743 2.02720 2.04610 2.07310 2.09281 2.12571 2.14725 2.14977 2.16979 2.20334 2.26093 2.28094 2.30899 2.32931 2.34895 2.35610 2.38093 2.39506 2.45642 2.46281 2.47174 2.50738 2.51637 2.53481 2.54234 2.57289 2.58132 2.59272 2.60562 2.63362 2.64638 2.66439 2.68797 2.70141 2.70824 2.72421 2.74576 2.76431 2.76573 2.77396 2.78483 2.80412 2.81959 2.84658 2.86434 2.87850 2.90593 2.91155 2.92816 2.94218 2.95034 2.95220 2.99258 3.01149 3.05143 3.06613 3.08451 3.18068 3.21196 3.22217 3.34388 3.36439 3.37145 3.44155 3.47674 3.60159 3.64044 3.79568 3.80639 3.81489 3.81700 3.85172 3.87133 3.87537 3.88508 3.95459 4.07281 4.09965 4.12207 4.21382 4.34690 4.81672 4.92124 5.03575 5.08196 5.21736 5.39087 5.69269 5.84904 11.94864 23.34907 23.82134 23.87141 23.87849 23.89159 23.91626 23.97707 24.87513 35.61060 49.90299 50.01553 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.464328 -0.139522 -0.448549 -0.333794 -0.017046 -0.237655 -0.336562 -0.584549 0.146722 -0.051126 2.032350 -2.617265 0.154341 0.143748 0.146924 0.148270 0.180644 0.165121 0.142332 0.144526 0.146178 0.320000 0.219432 0.211152 -0.00000 -1.1173 0.8218 2.7806 3.1073 -65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662 12.1988 -2.7246 -9.4742 -4.4862 -8.2905 -2.0662 276.1343 -20.0922 12.6974 92.3798 -46.5606 32.6949 76.1084 -7.3630 -3.9838 -2.7356 -7267.1858 -612.5174 -287.6345 -279.0496 -115.9282 -174.6223 -7.1804 -43.4481 5.7994 -1361.0717 -1319.6902 -156.3631 11.2425 -3.8397 -68.9410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum iodocarb CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7909211 RMSD=4.593e-09 PG=C01 [X(C8H12I1N1O2)] 0 3.0004166561 1.2990319386 -1.1622233472 0 -1.9864109673 0.5112841408 0.7460465001 0 -2.1150218133 -0.8060116517 -1.1120605527 0 -2.5259431206 -1.6416097311 0.9795609645 0 -4.4764479739 -3.0018881723 0.21330607 0 -4.9341498071 -4.3905792231 -0.2405268507 0 -2.9841305475 -2.9616955673 0.5509645681 0 -6.4252420806 -4.4397499155 -0.5800965795 0 -2.20961913 -0.6735317575 0.1002663692 0 -1.5342895085 1.6148434898 -0.073800852 0 -0.1199352946 1.5122976271 -0.4113146339 0 1.0546380981 1.445703415 -0.680617759 0 -4.6799545473 -2.2684818427 -0.575385971 0 -5.0511740769 -2.6915954805 1.0945259619 0 -4.713384014 -5.1209803818 0.5477860455 0 -4.3485790458 -4.6945721543 -1.1166680218 0 -2.3907089942 -3.257998869 -0.3164864857 0 -2.7557401255 -3.6610674151 1.3587745196 0 -7.0369446085 -4.1697273882 0.2874981151 0 -6.668159459 -3.741341635 -1.3880284217 0 -6.7282445599 -5.440714687 -0.9026643471 0 -2.6567917639 -1.3687513766 1.9438242226 0 -2.143214628 1.6793158779 -0.9780912774 0 -1.7188176858 2.4997524938 0.5368028021 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0004,1.299,-1.1622;-1.9864,.5113,.746;-2.115,-.806,-1.1121;-2.5259,-1.6416,.9796;-4.4764,-3.0019,.2133;-4.9341,-4.3906,-.2405;-2.9841,-2.9617,.551;-6.4252,-4.4398,-.5801;-2.2096,-.6735,.1003;-1.5343,1.6148,-.0738;-.1199,1.5123,-.4113;1.0546,1.4457,-.6806;-4.68,-2.2685,-.5754;-5.0512,-2.6916,1.0945;-4.7134,-5.121,.5478;-4.3486,-4.6946,-1.1167;-2.3907,-3.258,-.3165;-2.7557,-3.6611,1.3588;-7.0369,-4.1697,.2875;-6.6682,-3.7413,-1.388;-6.7282,-5.4407,-.9027;-2.6568,-1.3688,1.9438;-2.1432,1.6793,-.9781;-1.7188,2.4998,.5368; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 iodocarb CONF11 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(3df,2p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0187564129 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397267 0.000000 5.531856 2.281309 0.000000 6.616288 2.231720 2.289533 0.000000 8.734615 4.338949 3.486374 2.498394 0.000000 9.807066 5.804374 4.642863 3.852909 1.530986 0.000000 7.543449 3.618714 2.857967 1.461594 1.530569 2.543765 0.000000 11.050590 6.780458 5.662600 5.046449 2.548477 1.530059 3.912185 0.000000 5.712212 1.367714 1.223207 1.345509 3.251543 4.621217 2.457375 5.693748 0.000000 4.674180 1.447207 2.697364 3.563346 5.482056 6.903039 4.841186 7.799734 2.392286 0.000000 3.216511 2.413554 3.137829 4.203634 6.304540 7.619041 5.398723 8.672500 3.066976 1.457679 0.000000 2.009853 3.486616 3.911919 5.010814 7.153536 8.373855 6.103574 9.518260 3.969422 2.664466 1.206889 0.000000 8.488795 4.090044 3.000953 2.729578 1.096054 2.163341 2.150588 2.785759 3.017106 5.022650 5.925790 6.833140 0.000000 9.265319 4.446645 4.128612 2.737239 1.096877 2.163933 2.154317 2.783607 3.624302 5.681451 6.652623 7.586127 1.762224 0.000000 10.180541 6.260838 5.303351 4.132475 2.158371 1.097115 2.766376 2.160244 5.123369 7.474245 8.125271 8.826120 3.065841 2.512954 0.000000 9.483307 6.012527 4.484384 4.127561 2.156469 1.096781 2.765064 2.159947 4.714323 6.986882 7.543486 8.190719 2.507730 3.065116 1.756506 0.000000 7.109574 3.936995 2.592524 2.076232 2.167159 2.785247 1.091978 4.212301 2.624109 4.953478 5.284045 5.841902 2.507353 3.064285 3.100401 2.556812 0.000000 8.005708 4.286703 3.829738 2.067564 2.169666 2.799182 1.092630 4.222655 3.287470 5.601736 6.069958 6.690083 3.063147 2.505737 2.573212 3.119789 1.761310 0.000000 11.522050 6.901451 6.123616 5.217228 2.815226 2.179296 4.237223 1.095360 5.963347 7.991934 8.978795 9.896667 3.148763 2.603738 2.524196 3.078060 4.773212 4.442418 0.000000 10.905857 6.675168 5.424332 5.212707 2.813301 2.178316 4.235518 1.095234 5.612937 7.534755 8.451860 9.329923 2.604355 3.143197 3.077650 2.522447 4.436035 4.781045 1.768306 0.000000 11.838007 7.786496 6.542640 5.969532 3.501978 2.181739 4.719848 1.094436 6.644538 8.800289 9.604976 10.394485 3.790206 3.789326 2.503138 2.503065 4.891019 4.905307 1.768387 1.768349 0.000000 6.983452 2.327792 3.154144 1.010632 2.995493 4.369118 2.141187 5.477447 2.020396 3.772620 4.503639 5.346360 3.353971 2.864313 4.500857 4.825955 2.957881 2.367865 5.456613 5.729005 6.423403 0.000000 5.160956 2.088429 2.489095 3.873942 5.364427 6.721380 4.958239 7.479113 2.589046 1.092102 2.107793 3.220144 4.709812 5.644186 7.428196 6.746057 4.987590 5.861384 7.730564 7.072956 8.468945 4.253477 0.000000 5.157479 2.017274 3.715347 4.242448 6.162566 7.643250 5.606125 8.458995 3.240553 1.090849 2.104856 3.207053 5.722006 6.194009 8.187986 7.836320 5.859287 6.301313 8.533850 8.194646 9.498286 4.221946 1.774298 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9021,-.5649,-.0091;-.934,1.7774,.4967;-1.5117,.0966,-.9336;-2.5566,.3631,1.0861;-4.8198,-.1208,.1451;-5.8842,-1.201,-.0654;-3.588,-.6521,.8819;-7.1195,-.6782,-.8014;-1.6699,.6855,.1268;.1311,2.1688,-.4015;1.3049,1.3136,-.2763;2.2881,.6224,-.1668;-4.5048,.2829,-.824;-5.2459,.7135,.7158;-6.183,-1.6103,.9077;-5.4463,-2.0333,-.6297;-3.1405,-1.4786,.326;-3.8665,-1.0328,1.8675;-7.5962,.1355,-.2442;-6.8537,-.2917,-1.7911;-7.8646,-1.4675,-.941;-2.6403,.9929,1.872;-.2344,2.1744,-1.4307;.3703,3.1922,-.109; 1.6489961 0.1271995 0.1221398 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 601 601 601 601 601 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.794091105016 -528.832120691394 -0.038029586378 -528.832024939624 0.000095751770 -528.832414873073 -0.000389933449 -528.832465817006 -0.000050943933 -528.832471033672 -0.000005216666 -528.832471303174 -0.000000269502 -528.832471331377 -0.000000028203 -528.832471334595 -0.000000003218 -528.832471334924 -0.000000000329 -528.832471334898 0.000000000026 -528.832471334927 -0.000000000028 -528.832471335 12 5.181949219997e+02 -2.493477871084e+03 8.143318502345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414820234 LenY= 1414446302 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. PT4065.600S Mon Oct 7 15:59:09 2024 -19.17154 -19.10497 -14.34015 -10.32326 -10.25184 -10.20349 -10.20000 -10.18286 -10.15921 -10.15888 -10.15012 -1.11158 -1.02107 -0.93421 -0.80065 -0.78808 -0.74903 -0.71950 -0.68716 -0.64274 -0.59174 -0.57884 -0.56910 -0.51577 -0.49866 -0.47156 -0.46121 -0.45354 -0.44460 -0.43684 -0.41905 -0.40803 -0.38655 -0.38143 -0.35207 -0.35074 -0.33361 -0.33198 -0.32658 -0.32455 -0.31930 -0.29712 -0.26608 -0.25666 -0.25124 -0.02806 -0.00077 0.01038 0.01681 0.02426 0.02549 0.02832 0.03371 0.03837 0.04138 0.04855 0.05670 0.06149 0.06473 0.06818 0.07583 0.08070 0.08902 0.09176 0.09706 0.09935 0.10844 0.11065 0.12054 0.12194 0.13480 0.14037 0.14838 0.15534 0.15926 0.16136 0.16671 0.17394 0.17534 0.18168 0.18452 0.19132 0.19347 0.19517 0.20338 0.20631 0.21180 0.21941 0.22613 0.22896 0.23615 0.23706 0.24209 0.24543 0.25819 0.26167 0.26508 0.26856 0.27588 0.28122 0.28229 0.28728 0.29419 0.29609 0.30687 0.31074 0.31839 0.33187 0.33696 0.33893 0.34597 0.34753 0.35152 0.36076 0.36618 0.36777 0.37418 0.37726 0.38509 0.39045 0.40190 0.40603 0.41162 0.41525 0.42786 0.43635 0.44320 0.44930 0.45616 0.46238 0.46535 0.47939 0.48989 0.49542 0.50938 0.51908 0.52247 0.52455 0.53898 0.54553 0.55311 0.56021 0.56320 0.57308 0.58114 0.59022 0.59372 0.59802 0.60670 0.61589 0.62304 0.62498 0.63049 0.63740 0.64212 0.64382 0.65037 0.65403 0.66123 0.67166 0.67699 0.68079 0.68852 0.70512 0.70735 0.71895 0.72517 0.72670 0.74723 0.76192 0.76665 0.77000 0.77987 0.78633 0.80705 0.82001 0.83218 0.83787 0.85724 0.86286 0.87708 0.89109 0.89939 0.90267 0.92246 0.93294 0.94246 0.95148 0.95745 0.97285 0.98611 1.00138 1.00386 1.01631 1.02783 1.05141 1.05873 1.06442 1.07224 1.08413 1.08824 1.10023 1.10579 1.10950 1.12203 1.13029 1.13853 1.15695 1.16435 1.16726 1.17596 1.18124 1.18640 1.19185 1.19685 1.20878 1.21611 1.22006 1.23496 1.24986 1.25647 1.26549 1.26865 1.27689 1.29340 1.30686 1.31560 1.31942 1.33925 1.34348 1.35149 1.36137 1.36891 1.37837 1.38575 1.40064 1.41741 1.42393 1.42716 1.43757 1.45002 1.47461 1.47715 1.48337 1.49484 1.50782 1.51862 1.52199 1.52664 1.53769 1.54539 1.55830 1.57255 1.57838 1.58403 1.60589 1.61477 1.63045 1.63601 1.64674 1.66866 1.67783 1.69419 1.72573 1.74704 1.75072 1.76448 1.77441 1.80550 1.81638 1.83863 1.84781 1.87381 1.88346 1.89581 1.90337 1.91044 1.93818 1.94057 1.95881 1.96996 1.98406 2.00373 2.03620 2.04177 2.05038 2.10074 2.12110 2.14420 2.15442 2.17663 2.20103 2.24406 2.26615 2.27821 2.31015 2.32848 2.34060 2.35432 2.36129 2.38054 2.39018 2.42702 2.44133 2.47323 2.55906 2.64479 2.65780 2.66442 2.67207 2.68999 2.70667 2.71465 2.71809 2.72347 2.74547 2.78014 2.80558 2.82120 2.82950 2.84607 2.85736 2.86918 2.87724 2.89120 2.90855 2.92322 2.94111 2.94462 2.95683 2.96221 2.98372 2.99506 3.00940 3.01729 3.03947 3.06476 3.07550 3.08450 3.09865 3.10199 3.10656 3.12034 3.12853 3.14858 3.15004 3.15924 3.16983 3.17466 3.19942 3.21360 3.22816 3.24588 3.25064 3.25369 3.27805 3.28656 3.30052 3.31489 3.33760 3.34941 3.39077 3.39850 3.41197 3.46955 3.49173 3.53957 3.54455 3.56914 3.58518 3.59363 3.59769 3.61635 3.63942 3.65926 3.67309 3.67620 3.68313 3.72087 3.75177 3.77375 3.79756 3.80626 3.84627 3.86463 3.87087 3.89838 3.91291 3.91594 3.93608 3.94610 3.96971 3.99728 4.03742 4.05037 4.08519 4.10599 4.11973 4.13696 4.14065 4.15505 4.17903 4.18838 4.21758 4.22361 4.24056 4.26941 4.30796 4.31750 4.31966 4.34894 4.35499 4.36650 4.37684 4.39021 4.43536 4.45390 4.47542 4.48311 4.48869 4.51786 4.53549 4.54122 4.57362 4.59620 4.61511 4.62430 4.64265 4.64991 4.67344 4.71955 4.73674 4.76589 4.79589 4.82162 4.82393 4.85348 4.90021 4.96643 5.08220 5.09884 5.12227 5.15426 5.20263 5.24764 5.27179 5.29250 5.35571 5.37971 5.39621 5.42692 5.46002 5.47000 5.52212 5.55314 5.56337 5.59578 5.60394 5.67123 5.68982 5.72916 5.77754 5.79557 5.80455 5.83571 5.84339 5.88543 5.90813 5.97480 5.99432 6.05573 6.15345 6.28400 6.33241 6.44798 6.72833 6.97339 6.98794 6.99353 7.09194 7.11138 7.11885 7.15838 7.19787 7.25444 7.27036 7.29634 7.31699 7.32508 7.34224 7.35909 7.36911 7.39386 7.41074 7.42354 7.55580 7.60865 7.62668 7.66796 7.67471 7.68723 7.76666 7.81654 7.90202 8.04190 8.04263 8.08961 8.09537 8.12971 8.16647 8.20053 8.24238 8.29613 8.36773 8.39455 8.45543 8.54272 8.65911 10.37631 10.64666 10.82123 11.19301 11.36051 12.67922 14.40133 14.41393 14.44732 14.47444 14.54939 14.68155 14.81481 14.97217 15.09865 15.17240 23.87631 24.23714 24.37513 24.49093 24.53733 24.66086 25.19360 26.74889 36.16321 50.21272 50.47884 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.592941 -0.635746 -0.789989 -0.861588 -0.259884 -0.177892 0.072664 -0.551812 1.123492 -0.260130 -0.114900 -0.166589 0.159212 0.150867 0.154010 0.154263 0.169772 0.151069 0.155718 0.155767 0.146524 0.258748 0.192910 0.180571 -0.00000 -1.0774 0.7812 2.8335 3.1304 -64.7423 -79.7154 -86.5246 -4.7747 -8.2928 -1.9126 12.2518 -2.7213 -9.5305 -4.7747 -8.2928 -1.9126 280.7402 -20.0059 12.7728 92.4372 -47.5966 32.8620 76.0079 -7.4100 -3.5757 -2.8382 -7249.7080 -611.3535 -287.2881 -285.1766 -118.1528 -175.3245 -6.2911 -43.4022 6.0761 -1356.9465 -1317.8358 -156.0050 11.0173 -4.0883 -68.9031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Single Point iodocarb CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8324713 RMSD=6.215e-09 Dipole=-0.1722319,-0.2501608,1.1935764 Quadrupole=5.488934,-0.0762302,-5.4127038,3.589019,-7.8938898,-4.0451693 PG=C01 [X(C8H12I1N1O2)] 0 3.0004166561 1.2990319386 -1.1622233472 0 -1.9864109673 0.5112841408 0.7460465001 0 -2.1150218133 -0.8060116517 -1.1120605527 0 -2.5259431206 -1.6416097311 0.9795609645 0 -4.4764479739 -3.0018881723 0.21330607 0 -4.9341498071 -4.3905792231 -0.2405268507 0 -2.9841305475 -2.9616955673 0.5509645681 0 -6.4252420806 -4.4397499155 -0.5800965795 0 -2.20961913 -0.6735317575 0.1002663692 0 -1.5342895085 1.6148434898 -0.073800852 0 -0.1199352946 1.5122976271 -0.4113146339 0 1.0546380981 1.445703415 -0.680617759 0 -4.6799545473 -2.2684818427 -0.575385971 0 -5.0511740769 -2.6915954805 1.0945259619 0 -4.713384014 -5.1209803818 0.5477860455 0 -4.3485790458 -4.6945721543 -1.1166680218 0 -2.3907089942 -3.257998869 -0.3164864857 0 -2.7557401255 -3.6610674151 1.3587745196 0 -7.0369446085 -4.1697273882 0.2874981151 0 -6.668159459 -3.741341635 -1.3880284217 0 -6.7282445599 -5.440714687 -0.9026643471 0 -2.6567917639 -1.3687513766 1.9438242226 0 -2.143214628 1.6793158779 -0.9780912774 0 -1.7188176858 2.4997524938 0.5368028021