Gaussian 16 GINC-HAMILTON19 APULGAR Optimization iodocarb CONF4 water 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=Water) 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:3.1447,1.0159,.3891;-2.088,.2968,-.3927;-1.7185,-1.1174,1.3263;-2.565,-1.8446,-.6629;-4.4367,-3.3752,-.129;-5.091,-2.5061,.9362;-2.9324,-3.187,-.2585;-6.5926,-2.7348,1.021;-2.1049,-.9211,.1887;-1.4919,1.3528,.3491;-.0397,1.2409,.385;1.1614,1.1622,.3878;-4.62,-4.4303,.0945;-4.9066,-3.1845,-1.0996;-4.9032,-1.4499,.7242;-4.6304,-2.7109,1.9071;-2.5379,-3.888,-.9952;-2.4355,-3.4143,.6832;-6.8244,-3.7716,1.2715;-7.0517,-2.102,1.7814;-7.0798,-2.5109,.07;-2.9177,-1.5254,-1.5538;-1.7757,2.2674,-.1717;-1.8984,1.4137,1.3605; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499971/Gau-1532088.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499971/" chk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF4 water 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 1.9887 1.3497 1.4215 1.2174 1.4494 1.3378 1.01 1.5226 1.5215 1.094 1.0951 1.5213 1.0935 1.0939 1.0908 1.0887 1.0915 1.0906 1.0918 1.4569 1.09 1.0918 1.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 116.7988 123.2889 116.7647 117.6139 114.4416 109.6053 109.6451 107.6028 109.1066 106.093 112.17 109.9938 109.4569 108.9977 109.7535 106.2964 112.8915 108.3623 108.6067 109.6037 110.5962 106.5578 111.4199 111.536 111.1676 107.5653 107.4527 107.4895 122.9594 110.6675 126.355 111.9439 105.3616 111.6364 109.6185 110.6423 107.3902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 180.3228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5244 178.4921 179.9708 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 4.8746 -173.665 73.4411 -167.4759 -51.2177 101.8185 -136.5882 -21.2108 -60.3938 61.1994 176.5769 -168.1512 13.3703 -6.0794 175.4421 179.9679 58.4795 -57.9583 -59.0671 179.4446 63.0067 57.0108 -64.4776 179.0846 -62.6372 176.4734 59.2787 175.2983 54.4089 -62.7858 60.6103 -60.279 -177.4738 60.2146 -179.5649 -59.6128 -177.7277 -57.5072 62.4449 -61.6902 58.5304 178.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00369 0.00483 0.00486 0.00715 0.01491 0.02358 0.02493 0.03500 0.03634 0.04408 0.04654 0.04692 0.04696 0.04882 0.04915 0.05312 0.05550 0.05603 0.06286 0.08090 0.08394 0.08690 0.09744 0.10433 0.11177 0.12228 0.12435 0.13108 0.14890 0.15750 0.16000 0.16006 0.16050 0.16747 0.19155 0.21416 0.21886 0.22257 0.22626 0.23903 0.25038 0.26924 0.28323 0.30176 0.30627 0.31981 0.34291 0.34359 0.34420 0.34530 0.34623 0.34634 0.34704 0.34745 0.34788 0.35004 0.35440 0.37098 0.38917 0.44725 0.46057 0.54749 0.58426 0.96422 1.03648 -2.47911510e-08 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 3.80013 2.58962 2.73804 2.31816 2.76822 2.53997 1.91182 2.89397 2.89163 2.07194 2.07314 2.89130 2.07063 2.07130 2.06300 2.06072 2.06926 2.06734 2.06940 2.75469 2.06007 2.06265 2.28163 2.02879 2.14412 2.05195 2.03463 1.99465 1.91105 1.91406 1.87662 1.90193 1.86055 1.96185 1.91402 1.90404 1.90748 1.91584 1.85770 1.97690 1.87613 1.87840 1.92007 1.93201 1.87666 1.93834 1.94423 1.93733 1.88146 1.87880 1.88094 2.14458 1.93251 2.20589 1.95947 1.82133 1.91647 1.92989 1.93507 1.89767 3.14867 3.13041 3.12819 3.12813 0.07462 -3.04701 1.32136 -2.87114 -0.83981 1.64204 -2.51632 -0.49948 -1.14505 0.97977 2.99661 -2.93363 0.22878 -0.14328 3.01913 -3.13252 1.02503 -1.00327 -1.02639 3.13116 1.10286 1.00938 -1.11625 3.13863 -1.12594 3.05722 0.98558 3.03209 0.93207 -1.13957 1.02192 -1.07811 3.13344 1.04339 3.14089 -1.04614 -3.11044 -1.01294 1.08321 -1.07915 1.01835 3.11450 -0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00003 -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 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00008 0.00012 0.00009 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00009 0.00002 0.00000 -0.00002 0.00018 0.00011 -0.00025 -0.00027 -0.00025 0.00019 0.00017 0.00019 -0.00078 -0.00080 -0.00078 -0.00040 -0.00049 0.00056 0.00048 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00008 -0.00010 -0.00011 -0.00009 -0.00011 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00007 0.00010 -0.00003 0.00000 -0.00004 -0.00000 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00005 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00006 0.00001 -0.00009 -0.00008 -0.00005 -0.00003 -0.00007 -0.00009 0.00014 0.00012 0.00009 0.00012 0.00016 0.00018 -0.00001 0.00003 0.00005 -0.00011 -0.00012 0.00000 -0.00001 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00008 0.00004 0.00001 0.00006 0.00002 -0.00001 0.00006 0.00001 -0.00001 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00004 0.00005 0.00006 0.00000 -0.00001 -0.00010 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00009 0.00010 0.00015 -0.00004 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00006 -0.00005 -0.00005 0.00011 0.00002 -0.00011 -0.00015 -0.00016 0.00031 0.00033 0.00037 -0.00079 -0.00077 -0.00073 -0.00051 -0.00061 0.00057 0.00047 -0.00016 -0.00017 -0.00016 -0.00014 -0.00015 -0.00014 -0.00012 -0.00012 -0.00012 -0.00002 -0.00004 -0.00009 -0.00004 -0.00006 -0.00011 -0.00005 -0.00008 -0.00013 -0.00006 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 3.80008 2.58967 2.73810 2.31816 2.76821 2.53987 1.91180 2.89396 2.89161 2.07193 2.07313 2.89129 2.07062 2.07130 2.06299 2.06071 2.06926 2.06734 2.06939 2.75468 2.06007 2.06264 2.28163 2.02876 2.14420 2.05205 2.03477 1.99461 1.91107 1.91406 1.87664 1.90192 1.86056 1.96186 1.91401 1.90404 1.90749 1.91584 1.85770 1.97684 1.87617 1.87838 1.92011 1.93200 1.87668 1.93834 1.94424 1.93733 1.88146 1.87880 1.88094 2.14456 1.93252 2.20591 1.95947 1.82129 1.91644 1.92988 1.93512 1.89769 3.14867 3.13035 3.12814 3.12809 0.07473 -3.04700 1.32125 -2.87129 -0.83997 1.64235 -2.51598 -0.49911 -1.14584 0.97901 2.99588 -2.93415 0.22817 -0.14271 3.01960 -3.13268 1.02486 -1.00343 -1.02653 3.13101 1.10272 1.00927 -1.11638 3.13852 -1.12596 3.05718 0.98550 3.03205 0.93200 -1.13968 1.02186 -1.07819 3.13332 1.04333 3.14083 -1.04619 -3.11050 -1.01301 1.08315 -1.07920 1.01830 3.11446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001686 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.239800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.0109 1.3704 1.4489 1.2267 1.4649 1.3441 1.0117 1.5314 1.5302 1.0964 1.0971 1.53 1.0957 1.0961 1.0917 1.0905 1.095 1.094 1.0951 1.4577 1.0901 1.0915 1.2074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 116.2409 122.8489 117.568 116.5757 114.2853 109.4951 109.6674 107.5222 108.9725 106.6017 112.4059 109.6655 109.0937 109.2905 109.7696 106.4381 113.268 107.4944 107.6242 110.0122 110.6958 107.5245 111.0589 111.3963 111.0008 107.7996 107.6475 107.7701 122.8755 110.7249 126.3884 112.2695 104.3542 109.8055 110.5745 110.8714 108.7287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.359 179.2322 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 4.2756 -174.5811 75.7083 -164.5043 -48.1174 94.0822 -144.1743 -28.6181 -65.6066 56.1369 171.6931 -168.0848 13.108 -8.2093 172.9836 -179.4802 58.7297 -57.4832 -58.8078 179.4022 63.1893 57.8334 -63.9566 179.8305 -64.5117 175.1658 56.4699 173.7259 53.4034 -65.2925 58.5516 -61.7709 179.5331 59.7818 179.9595 -59.9395 -178.2151 -58.0373 62.0636 -61.8307 58.347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0199366552 PCM SMD-Coulomb. 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0.000000 5.392963 0.000000 5.476887 2.282048 0.000000 6.574363 2.233413 2.295164 0.000000 8.846989 4.375180 3.730147 2.501662 0.000000 8.916028 4.330829 3.476842 3.105367 1.531420 0.000000 7.540097 3.623168 2.887720 1.464881 1.530187 2.571823 0.000000 10.382589 5.614482 4.939960 4.506568 2.544087 1.530008 3.926973 0.000000 5.680645 1.370368 1.226716 1.344096 3.362784 3.397676 2.467484 4.842370 0.000000 4.675940 1.448908 2.691777 3.564487 5.579672 5.260623 4.850854 6.493539 2.394376 0.000000 3.218232 2.413527 3.103205 4.186733 6.412865 6.254355 5.405584 7.609895 3.051166 1.457722 0.000000 2.010940 3.483731 3.860855 4.979499 7.261496 7.206428 6.103112 8.619891 3.942269 2.665043 1.207388 0.000000 9.583913 5.405249 4.518920 3.413207 1.096426 2.160582 2.133980 2.776269 4.303772 6.588923 7.335294 8.110075 0.000000 9.302477 4.501198 4.395730 2.740320 1.097060 2.163254 2.153266 2.771560 3.757729 5.809075 6.746092 7.652118 1.758704 0.000000 8.325991 3.491238 3.008978 2.786901 2.162239 1.095730 2.813247 2.156205 2.797560 4.345178 5.467924 6.506252 3.066070 2.519126 0.000000 8.647081 4.603018 3.197313 3.450000 2.155184 1.096086 2.794987 2.162590 3.502402 5.351380 6.188513 7.047298 2.502865 3.063341 1.755492 0.000000 7.852077 4.288554 3.774406 2.073437 2.162547 3.503371 1.091691 4.703006 3.259875 5.583384 5.998682 6.578747 2.420096 2.496290 3.822579 3.766626 0.000000 7.188087 3.916067 2.520535 2.074212 2.170265 2.809834 1.090487 4.232648 2.581862 4.920713 5.297599 5.881827 2.507040 3.065394 3.131890 2.589114 1.760081 0.000000 11.044333 6.472297 5.583215 5.102538 2.806862 2.178068 4.237534 1.095007 5.563875 7.396589 8.423692 9.370138 2.591295 3.126643 3.074048 2.525156 4.868845 4.451418 0.000000 10.603504 5.933938 5.201899 5.170889 3.498666 2.181516 4.744721 1.093991 5.253108 6.604665 7.768564 8.807088 3.780977 3.778892 2.498187 2.507607 5.620215 4.919988 1.768684 0.000000 10.786269 5.724200 5.471854 4.669675 2.807237 2.177392 4.242719 1.095077 5.140551 6.695159 7.900257 8.961390 3.137850 2.586358 2.518487 3.078340 4.904748 4.783418 1.767847 1.768408 0.000000 6.962171 2.317705 3.152842 1.011689 2.859770 3.568393 2.130995 4.785145 2.011668 3.764088 4.492410 5.329671 3.805123 2.692345 3.157230 4.143813 2.441537 2.975127 5.435609 5.493315 4.714331 0.000000 5.158609 2.017653 3.715454 4.246884 6.221030 5.883334 5.612507 6.982045 3.245610 1.090143 2.104824 3.209242 7.278747 6.288790 4.882318 6.111825 6.306040 5.823687 7.954190 7.053961 7.042846 4.213795 0.000000 5.169699 2.088645 2.499685 3.882345 5.519768 4.921038 4.971656 6.075961 2.599793 1.091510 2.109523 3.223657 6.494787 5.866765 3.997643 4.884248 5.848548 4.911286 6.986341 6.032191 6.390556 4.243627 1.773113 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:-3.8535,-.306,-.1632;1.2122,1.0839,1.0579;1.5655,-.0244,-.9055;2.5997,-.6662,1.0404;4.9511,-1.0502,.2776;5.0353,.1041,-.7253;3.5443,-1.6238,.4602;6.4611,.6359,-.884;1.7938,.107,.2926;.2244,1.9124,.3967;-1.046,1.2205,.217;-2.1045,.6556,.0818;5.6014,-1.8692,-.0517;5.3313,-.7207,1.2525;4.3782,.9201,-.4045;4.6564,-.236,-1.696;3.5779,-2.4926,1.1204;3.1354,-1.9533,-.4955;7.1376,-.1503,-1.235;6.5024,1.4586,-1.6039;6.85,1.0069,.0701;2.7671,-.3601,1.99;.1035,2.7696,1.0594;.6157,2.2619,-.5604; 1.8553269 0.1366582 0.1331570 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= 333 333 333 333 333 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= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 5.52147168e-01 -6.03467983e-02 1.29485071e+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 0.008655025 -0.000751991 0.000180145 -0.006900705 0.005155280 -0.011413534 0.003743751 -0.002894826 0.015891477 0.000418820 -0.001804918 -0.005359576 -0.001655168 -0.002212070 -0.001408723 0.000350978 0.001776971 0.001760944 0.001153605 -0.008032554 0.001048664 -0.003302093 0.000048255 0.000836282 -0.002504512 -0.004985727 -0.005913003 0.006617276 0.011904818 0.005631961 -0.004318118 0.001285506 0.000658469 -0.001048709 0.000335658 -0.000133851 -0.000291213 -0.001612867 0.000639604 -0.000493480 0.000895933 -0.001427809 0.001142301 0.001433309 -0.000599226 0.001051601 -0.000565873 0.001267270 0.000594297 -0.000564369 -0.001566724 0.000645952 0.001490095 0.001451808 -0.000106405 -0.002377076 0.000497748 -0.000884646 0.001393740 0.001776193 -0.000733020 0.000499742 -0.002156761 -0.000180152 0.002308470 -0.000684249 -0.000918766 -0.000149445 -0.001290758 -0.001036621 -0.002576061 0.000313648 0.015891477 0.003802617 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.791174815045 -528.791176415582 -0.000001600537 -528.791176421811 -0.000000006229 -528.791176427112 -0.000000005301 -528.791176427925 -0.000000000813 -528.791176427998 -0.000000000073 -528.791176428004 -0.000000000005 -528.791176428011 -0.000000000008 -528.791176427988 0.000000000023 -528.791176428015 -0.000000000027 -528.791176428 10 5.183777710260e+02 -2.524492481327e+03 8.297579053621e+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) PT15384.700S Mon Oct 7 14:03:26 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 0.477492 -0.115368 -0.471981 -0.294004 -0.238731 -0.099252 -0.230797 -0.612724 0.081254 -0.101487 1.844428 -2.399979 0.157298 0.161007 0.153121 0.152160 0.172507 0.175703 0.143561 0.145302 0.143208 0.319249 0.215851 0.222182 -0.00000 -19.17466 -19.11119 -14.34324 -10.33129 -10.25399 -10.20435 -10.20125 -10.18447 -10.16038 -10.15732 -10.14974 -1.11751 -1.02732 -0.93869 -0.80345 -0.78840 -0.75216 -0.72252 -0.69050 -0.64371 -0.59619 -0.58445 -0.56429 -0.51856 -0.50281 -0.47443 -0.46372 -0.45360 -0.44115 -0.43903 -0.41811 -0.41679 -0.38923 -0.38167 -0.36103 -0.34628 -0.33447 -0.32842 -0.32757 -0.32400 -0.32347 -0.30271 -0.26932 -0.25842 -0.25302 -0.02916 0.00041 0.01158 0.01715 0.02407 0.02681 0.03065 0.03543 0.03846 0.04511 0.05500 0.05967 0.06189 0.06621 0.07422 0.07939 0.08509 0.09106 0.09565 0.10168 0.10293 0.10925 0.11340 0.12273 0.13357 0.13558 0.14227 0.14764 0.15459 0.15726 0.16757 0.17239 0.17882 0.18274 0.18885 0.19041 0.19489 0.20212 0.20337 0.20905 0.21425 0.22150 0.22235 0.22868 0.23426 0.24415 0.24937 0.25641 0.25879 0.26013 0.26422 0.27471 0.27733 0.28833 0.29681 0.29986 0.30655 0.30754 0.31114 0.32235 0.32808 0.33928 0.34215 0.35840 0.37950 0.38914 0.40286 0.40616 0.41978 0.43817 0.44845 0.46329 0.47825 0.48508 0.49087 0.49731 0.52351 0.53349 0.54144 0.55080 0.55842 0.56593 0.58439 0.58861 0.60287 0.60945 0.61843 0.62592 0.63621 0.65649 0.65915 0.66930 0.67673 0.68317 0.68875 0.69540 0.70107 0.70446 0.70979 0.71807 0.72222 0.73355 0.74120 0.75165 0.75659 0.78139 0.78593 0.82475 0.85553 0.86264 0.89189 0.89756 0.91101 0.95555 0.97978 0.98538 1.00864 1.03715 1.04354 1.05887 1.06913 1.07780 1.09867 1.13346 1.16408 1.17136 1.18188 1.19989 1.21661 1.22872 1.25347 1.26461 1.28470 1.29555 1.31601 1.33572 1.35849 1.36951 1.39362 1.41858 1.43402 1.46312 1.47193 1.51942 1.53248 1.54355 1.55678 1.55800 1.57133 1.57339 1.59665 1.60150 1.63153 1.63718 1.65072 1.66852 1.67104 1.68121 1.69061 1.69359 1.72769 1.73766 1.74670 1.75398 1.75912 1.76941 1.78372 1.79248 1.81928 1.84791 1.87250 1.88804 1.90141 1.91641 1.92591 1.95530 1.99309 2.00271 2.03058 2.07036 2.08835 2.10204 2.14884 2.17555 2.20919 2.21128 2.24473 2.29192 2.30791 2.32980 2.34544 2.36863 2.37919 2.40848 2.44009 2.46304 2.47657 2.52056 2.53787 2.54603 2.55920 2.57698 2.58005 2.61264 2.61829 2.62339 2.63649 2.65380 2.68994 2.70605 2.71526 2.72417 2.73643 2.75707 2.77880 2.78833 2.79772 2.80406 2.81724 2.83978 2.85621 2.87904 2.89395 2.92602 2.94418 2.94787 2.95095 2.96560 2.98901 3.03731 3.06466 3.07175 3.07453 3.17966 3.21723 3.24663 3.32151 3.35886 3.37491 3.41903 3.47439 3.59332 3.63635 3.79609 3.80032 3.81826 3.82487 3.85202 3.86051 3.88311 3.88485 3.97584 4.06913 4.09963 4.12492 4.21592 4.35699 4.80745 4.91734 5.04202 5.09128 5.22234 5.38545 5.67929 5.84882 11.95562 23.34833 23.81841 23.86922 23.87824 23.89850 23.92554 23.98258 24.87196 35.61193 49.90047 50.01613 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 0.477867 -0.132218 -0.466981 -0.291749 -0.213646 -0.104368 -0.249762 -0.616565 0.070171 -0.054035 1.970862 -2.565970 0.157882 0.160640 0.153504 0.153713 0.175802 0.177603 0.144535 0.146442 0.144341 0.319711 0.218046 0.224174 -0.00000 5.14315757e-01 -1.09316416e-01 1.23042864e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3073 -0.2779 3.1274 3.4010 -62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938 13.9051 -2.3262 -11.5789 -0.6726 9.1940 -0.7938 -282.8370 -11.5779 3.5807 -76.2405 -55.8072 13.2350 -76.7161 -9.6196 -0.2610 -5.7017 -6451.3904 -546.0824 -322.4538 82.5754 167.2290 77.1008 13.0859 92.6834 0.9411 -1213.7211 -1189.2078 -149.6328 3.4884 18.4877 21.9795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7911764 1.321E-9 1.283E-5 7.7477134,0.0171755,-7.7648889,4.3869268,6.2615848,4.5494571 C01 [X(C8H12I1N1O2)] -0.4286367 -0.1729488 -1.2557009 -0.000006589 0.000000514 0.000010482 -0.000008422 -0.000000840 -0.000034104 -0.000009126 0.000004842 -0.000028215 -0.000012111 0.000038610 0.000024136 0.000010276 0.000004416 0.000000729 -0.000000543 -0.000002386 -0.000005337 0.000001287 -0.000007342 -0.000005299 0.000001686 -0.000000126 -0.000006291 0.000004514 -0.000053149 0.000032215 0.000026288 0.000027520 0.000034365 -0.000005167 0.000002111 0.000003315 0.000000545 0.000002005 0.000005485 -0.000000601 0.000001343 -0.000003519 0.000002940 -0.000001665 -0.000002559 -0.000000462 -0.000001232 -0.000002961 -0.000003365 0.000001130 -0.000003406 0.000004312 -0.000002680 0.000003226 -0.000000758 0.000000545 -0.000000776 -0.000002499 0.000001383 -0.000006673 -0.000003926 -0.000002398 -0.000007500 0.000000615 -0.000000926 -0.000004177 0.000007923 -0.000009996 0.000000059 -0.000001096 -0.000000800 0.000001158 -0.000005722 -0.000000880 -0.000004352 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:3.1239,1.092,.7469;-2.0512,.2601,-.5223;-1.8573,-1.1206,1.2843;-2.5272,-1.9085,-.7646;-4.4606,-3.3731,-.152;-5.0318,-2.5038,.972;-2.9472,-3.2458,-.3389;-6.5442,-2.6738,1.1294;-2.1345,-.9578,.1005;-1.5206,1.3503,.271;-.0733,1.2685,.4244;1.1273,1.2124,.5392;-4.6803,-4.4275,.0532;-4.9587,-3.1275,-1.0981;-4.8045,-1.4502,.7751;-4.5302,-2.7588,1.9126;-2.6032,-3.9541,-1.095;-2.4236,-3.4764,.5894;-6.8016,-3.7131,1.3589;-6.9344,-2.0466,1.9364;-7.0681,-2.3976,.2083;-2.8236,-1.5937,-1.6792;-1.797,2.2473,-.2834;-2.0141,1.3738,1.2443; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization iodocarb CONF4 water 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:3.1239,1.092,.7469;-2.0512,.2601,-.5223;-1.8573,-1.1206,1.2843;-2.5272,-1.9085,-.7646;-4.4606,-3.3731,-.152;-5.0318,-2.5038,.972;-2.9472,-3.2458,-.3389;-6.5442,-2.6738,1.1294;-2.1345,-.9578,.1005;-1.5206,1.3503,.271;-.0733,1.2685,.4244;1.1273,1.2124,.5392;-4.6803,-4.4275,.0532;-4.9587,-3.1275,-1.0981;-4.8045,-1.4502,.7751;-4.5302,-2.7588,1.9126;-2.6032,-3.9541,-1.095;-2.4236,-3.4764,.5894;-6.8016,-3.713,1.3588;-6.9344,-2.0466,1.9364;-7.0681,-2.3976,.2083;-2.8236,-1.5937,-1.6792;-1.797,2.2473,-.2834;-2.0141,1.3738,1.2443; Optimization iodocarb CONF4 water 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 2.0109 1.3704 1.4489 1.2267 1.4649 1.3441 1.0117 1.5314 1.5302 1.0964 1.0971 1.53 1.0957 1.0961 1.0917 1.0905 1.095 1.094 1.0951 1.4577 1.0901 1.0915 1.2074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 116.2409 122.8489 117.568 116.5757 114.2853 109.4951 109.6674 107.5222 108.9725 106.6017 112.4059 109.6655 109.0937 109.2905 109.7696 106.4381 113.268 107.4944 107.6242 110.0122 110.6958 107.5245 111.0589 111.3963 111.0008 107.7996 107.6475 107.7701 122.8755 110.7249 126.3884 112.2695 104.3542 109.8055 110.5745 110.8714 108.7287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.4053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.359 179.2322 179.2289 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 4.2756 -174.5811 75.7083 -164.5043 -48.1174 94.0822 -144.1743 -28.6181 -65.6066 56.1369 171.6931 -168.0848 13.108 -8.2093 172.9836 -179.4802 58.7297 -57.4832 -58.8078 179.4022 63.1893 57.8334 -63.9566 179.8305 -64.5117 175.1658 56.4699 173.7259 53.4034 -65.2925 58.5516 -61.7709 179.5331 59.7818 179.9595 -59.9395 -178.2151 -58.0373 62.0636 -61.8307 58.347 178.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00216 0.00246 0.00310 0.00358 0.00500 0.00624 0.01172 0.01775 0.02292 0.03357 0.03468 0.03763 0.03768 0.03908 0.04307 0.04488 0.04526 0.05088 0.06329 0.07057 0.07319 0.07381 0.08078 0.08423 0.08642 0.09922 0.11020 0.11189 0.11970 0.12261 0.12638 0.13512 0.13663 0.15707 0.18331 0.18598 0.19040 0.19353 0.20254 0.22095 0.22527 0.23894 0.24952 0.27545 0.29040 0.30025 0.31305 0.31955 0.32190 0.32340 0.32774 0.32808 0.32995 0.33370 0.33432 0.33725 0.34027 0.34031 0.34355 0.36275 0.37661 0.45599 0.46290 0.51382 0.75994 1.04165 Angle between quadratic step and forces= 77.32 degrees. 1 2 0.00060026 0.00000033 0.00000015 0.00000009 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 3.80013 2.58962 2.73804 2.31816 2.76822 2.53997 1.91182 2.89397 2.89163 2.07194 2.07314 2.89130 2.07063 2.07130 2.06300 2.06072 2.06926 2.06734 2.06940 2.75469 2.06007 2.06265 2.28163 2.02879 2.14412 2.05195 2.03463 1.99465 1.91105 1.91406 1.87662 1.90193 1.86055 1.96185 1.91402 1.90404 1.90748 1.91584 1.85770 1.97690 1.87613 1.87840 1.92007 1.93201 1.87666 1.93834 1.94423 1.93733 1.88146 1.87880 1.88094 2.14458 1.93251 2.20589 1.95947 1.82133 1.91647 1.92989 1.93507 1.89767 3.14867 3.13041 3.12819 3.12813 0.07462 -3.04701 1.32136 -2.87114 -0.83981 1.64204 -2.51632 -0.49948 -1.14505 0.97977 2.99661 -2.93363 0.22878 -0.14328 3.01913 -3.13252 1.02503 -1.00327 -1.02639 3.13116 1.10286 1.00938 -1.11625 3.13863 -1.12594 3.05722 0.98558 3.03209 0.93207 -1.13957 1.02192 -1.07811 3.13344 1.04339 3.14089 -1.04614 -3.11044 -1.01294 1.08321 -1.07915 1.01835 3.11450 -0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00003 -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 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00015 0.00015 -0.00004 -0.00003 -0.00014 -0.00003 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 -0.00002 -0.00000 -0.00005 0.00017 0.00014 0.00026 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00005 -0.00004 0.00002 0.00009 0.00000 -0.00005 -0.00007 -0.00006 -0.00009 -0.00021 -0.00033 0.00019 0.00017 0.00012 0.00064 0.00068 0.00069 -0.00127 -0.00122 -0.00122 -0.00105 -0.00117 0.00081 0.00069 -0.00015 -0.00017 -0.00015 -0.00012 -0.00014 -0.00011 -0.00014 -0.00016 -0.00013 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00006 -0.00002 -0.00005 -0.00006 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00003 0.00015 0.00015 -0.00004 -0.00003 -0.00014 -0.00003 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 -0.00002 -0.00000 -0.00005 0.00017 0.00014 0.00026 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00005 -0.00004 0.00002 0.00009 0.00000 -0.00005 -0.00007 -0.00006 -0.00009 -0.00021 -0.00033 0.00019 0.00017 0.00012 0.00064 0.00068 0.00069 -0.00127 -0.00122 -0.00122 -0.00105 -0.00117 0.00081 0.00069 -0.00015 -0.00017 -0.00015 -0.00012 -0.00014 -0.00011 -0.00014 -0.00016 -0.00013 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00006 -0.00002 -0.00005 -0.00006 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 3.80009 2.58977 2.73819 2.31812 2.76820 2.53983 1.91179 2.89395 2.89160 2.07194 2.07314 2.89129 2.07063 2.07130 2.06300 2.06072 2.06926 2.06734 2.06939 2.75465 2.06007 2.06264 2.28163 2.02874 2.14428 2.05209 2.03489 1.99462 1.91105 1.91406 1.87666 1.90193 1.86053 1.96186 1.91401 1.90404 1.90749 1.91584 1.85768 1.97684 1.87616 1.87840 1.92012 1.93199 1.87665 1.93836 1.94425 1.93734 1.88144 1.87879 1.88093 2.14457 1.93249 2.20593 1.95945 1.82128 1.91642 1.92991 1.93516 1.89767 3.14862 3.13034 3.12813 3.12804 0.07441 -3.04734 1.32155 -2.87097 -0.83968 1.64268 -2.51563 -0.49879 -1.14632 0.97855 2.99539 -2.93469 0.22761 -0.14247 3.01983 -3.13267 1.02486 -1.00342 -1.02651 3.13102 1.10275 1.00925 -1.11641 3.13850 -1.12595 3.05718 0.98553 3.03207 0.93201 -1.13963 1.02190 -1.07816 3.13338 1.04325 3.14075 -1.04628 -3.11057 -1.01307 1.08308 -1.07929 1.01821 3.11437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001912 0.000600 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.434554e-08 Grimme-D3 -0.0200831672 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.392963 0.000000 5.476887 2.282048 0.000000 6.574363 2.233413 2.295164 0.000000 8.846989 4.375180 3.730147 2.501662 0.000000 8.916028 4.330829 3.476842 3.105367 1.531420 0.000000 7.540097 3.623168 2.887720 1.464881 1.530187 2.571823 0.000000 10.382589 5.614482 4.939960 4.506568 2.544087 1.530008 3.926973 0.000000 5.680645 1.370368 1.226716 1.344096 3.362784 3.397676 2.467484 4.842370 0.000000 4.675940 1.448908 2.691777 3.564487 5.579672 5.260623 4.850854 6.493539 2.394376 0.000000 3.218232 2.413527 3.103205 4.186733 6.412865 6.254355 5.405584 7.609895 3.051166 1.457722 0.000000 2.010940 3.483731 3.860855 4.979499 7.261496 7.206428 6.103112 8.619891 3.942269 2.665043 1.207388 0.000000 9.583913 5.405249 4.518920 3.413207 1.096426 2.160582 2.133980 2.776269 4.303772 6.588923 7.335294 8.110075 0.000000 9.302477 4.501198 4.395730 2.740320 1.097060 2.163254 2.153266 2.771560 3.757729 5.809075 6.746092 7.652118 1.758704 0.000000 8.325991 3.491238 3.008978 2.786901 2.162239 1.095730 2.813247 2.156205 2.797560 4.345178 5.467924 6.506252 3.066070 2.519126 0.000000 8.647081 4.603018 3.197313 3.450000 2.155184 1.096086 2.794987 2.162590 3.502402 5.351380 6.188513 7.047298 2.502865 3.063341 1.755492 0.000000 7.852077 4.288554 3.774406 2.073437 2.162547 3.503371 1.091691 4.703006 3.259875 5.583384 5.998682 6.578747 2.420096 2.496290 3.822579 3.766626 0.000000 7.188087 3.916067 2.520535 2.074212 2.170265 2.809834 1.090487 4.232648 2.581862 4.920713 5.297599 5.881827 2.507040 3.065394 3.131890 2.589114 1.760081 0.000000 11.044333 6.472297 5.583215 5.102538 2.806862 2.178068 4.237534 1.095007 5.563875 7.396589 8.423692 9.370138 2.591295 3.126643 3.074048 2.525156 4.868845 4.451418 0.000000 10.603504 5.933938 5.201899 5.170889 3.498666 2.181516 4.744721 1.093991 5.253108 6.604665 7.768564 8.807088 3.780977 3.778892 2.498187 2.507607 5.620215 4.919988 1.768684 0.000000 10.786269 5.724200 5.471854 4.669675 2.807237 2.177392 4.242719 1.095077 5.140551 6.695159 7.900257 8.961390 3.137850 2.586358 2.518487 3.078340 4.904748 4.783418 1.767847 1.768408 0.000000 6.962171 2.317705 3.152842 1.011689 2.859770 3.568393 2.130995 4.785145 2.011668 3.764088 4.492410 5.329671 3.805123 2.692345 3.157230 4.143813 2.441537 2.975127 5.435609 5.493315 4.714331 0.000000 5.158609 2.017653 3.715454 4.246884 6.221030 5.883334 5.612507 6.982045 3.245610 1.090143 2.104824 3.209242 7.278747 6.288790 4.882318 6.111825 6.306040 5.823687 7.954190 7.053961 7.042846 4.213795 0.000000 5.169699 2.088645 2.499685 3.882345 5.519768 4.921038 4.971656 6.075961 2.599793 1.091510 2.109523 3.223657 6.494787 5.866765 3.997643 4.884248 5.848548 4.911286 6.986341 6.032191 6.390556 4.243627 1.773113 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:-3.8535,-.306,-.1632;1.2122,1.0839,1.0579;1.5655,-.0244,-.9055;2.5997,-.6662,1.0404;4.9511,-1.0502,.2776;5.0353,.1041,-.7253;3.5443,-1.6238,.4602;6.4611,.6359,-.884;1.7938,.107,.2926;.2244,1.9124,.3967;-1.046,1.2205,.217;-2.1045,.6556,.0818;5.6014,-1.8692,-.0517;5.3313,-.7207,1.2525;4.3782,.9201,-.4045;4.6564,-.236,-1.696;3.5779,-2.4926,1.1204;3.1354,-1.9533,-.4955;7.1376,-.1503,-1.235;6.5024,1.4586,-1.6039;6.85,1.0069,.0701;2.7671,-.3601,1.99;.1035,2.7696,1.0594;.6157,2.2619,-.5604; 1.8553269 0.1366582 0.1331570 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= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.791176427995 -528.791176428024 -0.000000000029 -528.791176428 2 5.183777709858e+02 -2.524492480863e+03 8.297579049390e+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= 78.3553, EpsInf= 1.7778) 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. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1370824758. 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= 1.38D+02 4.56D+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= 2.21D+01 8.07D-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= 3.07D-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= 8.13D-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= 2.00D-06 2.04D-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= 3.18D-09 5.90D-06. 16 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 4.40D-12 3.18D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 5.99D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 432 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.222 20.900 163.752 14.083 2.821 150.103 218.163 28.154 162.663 16.920 4.998 152.999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9480.600S Mon Oct 7 14:47:32 2024 -19.17466 -19.11119 -14.34324 -10.33129 -10.25399 -10.20435 -10.20125 -10.18447 -10.16038 -10.15732 -10.14974 -1.11751 -1.02732 -0.93869 -0.80345 -0.78840 -0.75216 -0.72252 -0.69050 -0.64371 -0.59619 -0.58445 -0.56429 -0.51856 -0.50281 -0.47443 -0.46372 -0.45360 -0.44115 -0.43903 -0.41811 -0.41679 -0.38923 -0.38167 -0.36103 -0.34628 -0.33447 -0.32842 -0.32757 -0.32400 -0.32347 -0.30271 -0.26932 -0.25842 -0.25302 -0.02916 0.00041 0.01158 0.01715 0.02407 0.02681 0.03065 0.03543 0.03846 0.04511 0.05500 0.05967 0.06189 0.06621 0.07422 0.07939 0.08509 0.09106 0.09565 0.10168 0.10293 0.10925 0.11340 0.12273 0.13357 0.13558 0.14227 0.14764 0.15459 0.15726 0.16757 0.17239 0.17882 0.18274 0.18885 0.19041 0.19489 0.20212 0.20337 0.20905 0.21425 0.22150 0.22235 0.22868 0.23426 0.24415 0.24937 0.25641 0.25879 0.26013 0.26422 0.27471 0.27733 0.28833 0.29681 0.29986 0.30655 0.30754 0.31114 0.32235 0.32808 0.33928 0.34215 0.35840 0.37950 0.38914 0.40286 0.40616 0.41978 0.43817 0.44845 0.46329 0.47825 0.48508 0.49087 0.49731 0.52351 0.53349 0.54144 0.55080 0.55842 0.56593 0.58439 0.58861 0.60287 0.60945 0.61843 0.62592 0.63621 0.65649 0.65915 0.66930 0.67673 0.68317 0.68875 0.69540 0.70107 0.70446 0.70979 0.71807 0.72222 0.73355 0.74120 0.75165 0.75659 0.78139 0.78593 0.82475 0.85553 0.86264 0.89189 0.89756 0.91101 0.95555 0.97978 0.98538 1.00864 1.03715 1.04354 1.05887 1.06913 1.07780 1.09867 1.13346 1.16408 1.17136 1.18188 1.19989 1.21661 1.22872 1.25347 1.26461 1.28470 1.29555 1.31601 1.33572 1.35849 1.36951 1.39362 1.41858 1.43402 1.46312 1.47193 1.51942 1.53248 1.54355 1.55678 1.55800 1.57133 1.57339 1.59665 1.60150 1.63153 1.63718 1.65072 1.66852 1.67104 1.68121 1.69061 1.69359 1.72769 1.73766 1.74670 1.75398 1.75912 1.76941 1.78372 1.79248 1.81928 1.84791 1.87250 1.88804 1.90141 1.91641 1.92591 1.95530 1.99309 2.00271 2.03058 2.07036 2.08835 2.10204 2.14884 2.17555 2.20919 2.21128 2.24473 2.29192 2.30791 2.32980 2.34544 2.36863 2.37919 2.40848 2.44009 2.46304 2.47657 2.52056 2.53787 2.54603 2.55920 2.57698 2.58005 2.61264 2.61829 2.62339 2.63649 2.65380 2.68994 2.70605 2.71526 2.72417 2.73643 2.75707 2.77880 2.78833 2.79772 2.80406 2.81724 2.83978 2.85621 2.87904 2.89395 2.92602 2.94418 2.94787 2.95095 2.96560 2.98901 3.03731 3.06466 3.07175 3.07453 3.17966 3.21723 3.24663 3.32151 3.35886 3.37491 3.41903 3.47439 3.59332 3.63635 3.79609 3.80032 3.81826 3.82487 3.85202 3.86051 3.88311 3.88485 3.97584 4.06913 4.09963 4.12492 4.21592 4.35699 4.80745 4.91734 5.04202 5.09128 5.22234 5.38545 5.67929 5.84882 11.95562 23.34833 23.81841 23.86922 23.87824 23.89850 23.92554 23.98258 24.87196 35.61193 49.90047 50.01613 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 0.477867 -0.132218 -0.466981 -0.291749 -0.213646 -0.104368 -0.249762 -0.616565 0.070171 -0.054035 1.970862 -2.565970 0.157882 0.160640 0.153504 0.153713 0.175802 0.177603 0.144535 0.146442 0.144341 0.319711 0.218046 0.224174 -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 0.477867 -0.132218 -0.466981 0.027962 0.104876 0.202849 0.103643 -0.181247 0.070171 0.388186 1.970862 -2.565970 0.00000 5.14315773e-01 -1.09316423e-01 1.23042864e+00 2.24222184e+02 2.09001026e+01 1.63751882e+02 1.40833332e+01 2.82075462e+00 1.50103471e+02 -15.3965 -2.6571 -0.9435 0.0006 0.0007 0.0008 16.9715 20.6314 42.9109 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 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0.579 20 0.972 1.004 0.428 0.417113e-67 -67.379746 -155.147599 0.937012e+21 20.971745 48.289228 0.476993e-82 -82.321488 -189.552231 1 0.123036e+02 1.090032 2.509892 2 0.102486e+02 1.010665 2.327142 3 0.482423e+01 0.683428 1.573651 4 0.256854e+01 0.409686 0.943338 5 0.215269e+01 0.332982 0.766719 6 0.173462e+01 0.239203 0.550786 7 0.156984e+01 0.195857 0.450977 8 0.133404e+01 0.125168 0.288209 9 0.937404e+00 -0.028073 -0.064641 10 0.796512e+00 -0.098808 -0.227513 11 0.762337e+00 -0.117853 -0.271367 12 0.707777e+00 -0.150104 -0.345627 13 0.599508e+00 -0.222205 -0.511646 14 0.557544e+00 -0.253721 -0.584214 15 0.522626e+00 -0.281809 -0.648889 16 0.506462e+00 -0.295453 -0.680305 17 0.375762e+00 -0.425087 -0.978799 18 0.330351e+00 -0.481024 -1.107599 19 0.298697e+00 -0.524768 -1.208324 20 0.240266e+00 -0.619308 -1.426009 0.107153e+07 6.030004 13.884596 1 0.128138e+02 1.107677 2.550520 2 0.107608e+02 1.031845 2.375910 3 0.535007e+01 0.728360 1.677110 4 0.311675e+01 0.493702 1.136792 5 0.271000e+01 0.432969 0.996947 6 0.230524e+01 0.362716 0.835185 7 0.214755e+01 0.331943 0.764326 8 0.192466e+01 0.284354 0.654749 9 0.156242e+01 0.193797 0.446233 10 0.144044e+01 0.158496 0.364950 11 0.141168e+01 0.149736 0.344779 12 0.136657e+01 0.135633 0.312306 13 0.128065e+01 0.107429 0.247365 14 0.124890e+01 0.096529 0.222265 15 0.122328e+01 0.087527 0.201538 16 0.121169e+01 0.083392 0.192017 17 0.112546e+01 0.051329 0.118190 18 0.109928e+01 0.041107 0.094652 19 0.108243e+01 0.034398 0.079205 20 0.105473e+01 0.023142 0.053287 0.100000e+01 0.000000 0.000000 0.185133e+09 8.267484 19.036585 0.472343e+07 6.674258 15.368047 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3073 -0.2779 3.1274 3.4010 -62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938 13.9051 -2.3262 -11.5789 -0.6726 9.1940 -0.7938 -282.8370 -11.5779 3.5807 -76.2405 -55.8072 13.2350 -76.7161 -9.6196 -0.2610 -5.7017 -6451.3904 -546.0824 -322.4538 82.5754 167.2290 77.1008 13.0859 92.6834 0.9411 -1213.7211 -1189.2078 -149.6328 3.4884 18.4877 21.9795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7911764 6.257E-10 1.283E-5 0.192082 0.2063054 -528.5848711 -528.5839269 -528.6446884 7.7477133,0.0171755,-7.7648889,4.3869269,6.2615848,4.549457 C01 [X(C8H12I1N1O2)] -0.4286367 -0.1729488 -1.2557009 0.0702278 -0.0124697 -0.0226692 0.0216547 0.2960967 -0.0029039 -0.0299575 -0.0039739 0.2963302 -0.8620003 -0.2832502 -0.1170398 -0.8364306 -2.1183511 0.0636407 -0.1410806 0.2720994 -0.8045302 -0.7370062 -0.1035673 -0.3274992 -0.1695767 -0.9409514 0.1424715 -0.3260291 -0.0293976 -1.9042851 -0.7788708 -0.2272992 -0.011869 -0.6048459 -1.3995426 -0.5253237 -0.2250771 -0.5285045 -1.0188439 0.0161906 -0.0254197 0.0910689 -0.0265184 0.0809554 -0.0687988 0.0657028 -0.004452 0.2228808 0.0913816 -0.0210975 0.0186014 -0.0058319 0.1657283 -0.0525601 0.0298036 -0.0642505 0.1583296 0.4183326 0.0912359 -0.1034703 0.3346082 0.8247275 0.0123779 -0.1283955 -0.1904808 0.2075927 0.0167764 0.0111824 0.0450376 0.0140388 0.1498953 -0.0240647 0.0549283 -0.0170153 0.1280633 0.8526009 0.5072539 0.5568487 0.9363798 2.8180549 0.1300755 0.533331 0.1175082 2.6804147 1.2341763 0.303977 0.1716974 0.5722543 0.9380491 0.2425675 0.3875476 0.3642981 0.5419654 -0.8841949 -0.0281858 -0.123784 0.1162297 -0.1538472 -0.0210642 -0.0813893 -0.0867487 -0.0790185 0.4968414 -0.0782816 0.0999605 -0.0732292 -0.3802265 0.00218 0.1100218 0.0085768 -0.394965 0.0111318 -0.0933343 0.0066407 -0.060321 -0.2360316 0.0110635 0.0484367 0.066374 0.064739 -0.0325449 0.0276497 -0.098707 0.062955 0.0662748 0.0609645 -0.1042781 0.0271251 -0.1962615 0.0207778 -0.0763326 0.0267176 -0.0783174 -0.2322589 0.0187155 0.0337605 0.0507442 0.0494823 -0.0610423 0.0351126 -0.1216298 0.0521729 0.0571949 0.055484 -0.11025 0.0290274 -0.1811405 -0.0075367 0.0318483 0.0977263 -0.0142252 -0.0991848 -0.0986933 0.1121476 -0.1274937 -0.0319418 -0.003916 0.0052296 -0.0789445 -0.0362396 0.0494231 0.0203493 -0.0901614 0.0985701 -0.0344715 0.0107399 -0.0457458 0.0177364 -0.1073977 -0.2028767 0.0695628 0.0217813 0.0622192 0.0808392 -0.02939 0.0467108 0.0863744 0.0753815 -0.0080492 -0.1404731 0.1180554 -0.133387 -0.0823717 -0.0377612 0.0229386 -0.0921615 0.034573 0.0724582 0.0742434 -0.1544382 0.0697503 -0.1410173 0.3599985 -0.0621581 -0.1020138 -0.0580127 0.1814179 0.0147037 -0.013203 0.0527273 0.3574592 -0.0603192 0.0067184 -0.0544896 -0.0440623 -0.0057719 0.0194605 -0.1029047 0.0659815 0.0787152 -0.104593 -0.0327152 0.0358678 -0.1052395 0.0768158 -0.0039787 -0.0083522 -0.0992976 0.0020355 229.3583268|9.4636571|157.9524452|14.1872695|4.5292267|150.7667652 -0.000006589 0.000000513 0.000010482 -0.000008421 -0.000000840 -0.000034104 -0.000009126 0.000004842 -0.000028213 -0.000012111 0.000038609 0.000024136 0.000010277 0.000004415 0.000000730 -0.000000543 -0.000002387 -0.000005337 0.000001287 -0.000007342 -0.000005298 0.000001686 -0.000000127 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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:3.1239,1.092,.7469;-2.0512,.2601,-.5223;-1.8573,-1.1206,1.2843;-2.5272,-1.9085,-.7646;-4.4606,-3.3731,-.152;-5.0318,-2.5038,.972;-2.9472,-3.2458,-.3389;-6.5442,-2.6738,1.1294;-2.1345,-.9578,.1005;-1.5206,1.3503,.271;-.0733,1.2685,.4244;1.1273,1.2124,.5392;-4.6803,-4.4275,.0532;-4.9587,-3.1275,-1.0981;-4.8045,-1.4502,.7751;-4.5302,-2.7588,1.9126;-2.6032,-3.9541,-1.095;-2.4236,-3.4764,.5894;-6.8016,-3.7131,1.3589;-6.9344,-2.0466,1.9364;-7.0681,-2.3976,.2083;-2.8236,-1.5937,-1.6792;-1.797,2.2473,-.2834;-2.0141,1.3738,1.2443; 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=Water) 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:3.1239,1.092,.7469;-2.0512,.2601,-.5223;-1.8573,-1.1206,1.2843;-2.5272,-1.9085,-.7646;-4.4606,-3.3731,-.152;-5.0318,-2.5038,.972;-2.9472,-3.2458,-.3389;-6.5442,-2.6738,1.1294;-2.1345,-.9578,.1005;-1.5206,1.3503,.271;-.0733,1.2685,.4244;1.1273,1.2124,.5392;-4.6803,-4.4275,.0532;-4.9587,-3.1275,-1.0981;-4.8045,-1.4502,.7751;-4.5302,-2.7588,1.9126;-2.6032,-3.9541,-1.095;-2.4236,-3.4764,.5894;-6.8016,-3.713,1.3588;-6.9344,-2.0466,1.9364;-7.0681,-2.3976,.2083;-2.8236,-1.5937,-1.6792;-1.797,2.2473,-.2834;-2.0141,1.3738,1.2443; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iodocarb CONF4 water 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 -0.0200831672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.392963 0.000000 5.476887 2.282048 0.000000 6.574363 2.233413 2.295164 0.000000 8.846989 4.375180 3.730147 2.501662 0.000000 8.916028 4.330829 3.476842 3.105367 1.531420 0.000000 7.540097 3.623168 2.887720 1.464881 1.530187 2.571823 0.000000 10.382589 5.614482 4.939960 4.506568 2.544087 1.530008 3.926973 0.000000 5.680645 1.370368 1.226716 1.344096 3.362784 3.397676 2.467484 4.842370 0.000000 4.675940 1.448908 2.691777 3.564487 5.579672 5.260623 4.850854 6.493539 2.394376 0.000000 3.218232 2.413527 3.103205 4.186733 6.412865 6.254355 5.405584 7.609895 3.051166 1.457722 0.000000 2.010940 3.483731 3.860855 4.979499 7.261496 7.206428 6.103112 8.619891 3.942269 2.665043 1.207388 0.000000 9.583913 5.405249 4.518920 3.413207 1.096426 2.160582 2.133980 2.776269 4.303772 6.588923 7.335294 8.110075 0.000000 9.302477 4.501198 4.395730 2.740320 1.097060 2.163254 2.153266 2.771560 3.757729 5.809075 6.746092 7.652118 1.758704 0.000000 8.325991 3.491238 3.008978 2.786901 2.162239 1.095730 2.813247 2.156205 2.797560 4.345178 5.467924 6.506252 3.066070 2.519126 0.000000 8.647081 4.603018 3.197313 3.450000 2.155184 1.096086 2.794987 2.162590 3.502402 5.351380 6.188513 7.047298 2.502865 3.063341 1.755492 0.000000 7.852077 4.288554 3.774406 2.073437 2.162547 3.503371 1.091691 4.703006 3.259875 5.583384 5.998682 6.578747 2.420096 2.496290 3.822579 3.766626 0.000000 7.188087 3.916067 2.520535 2.074212 2.170265 2.809834 1.090487 4.232648 2.581862 4.920713 5.297599 5.881827 2.507040 3.065394 3.131890 2.589114 1.760081 0.000000 11.044333 6.472297 5.583215 5.102538 2.806862 2.178068 4.237534 1.095007 5.563875 7.396589 8.423692 9.370138 2.591295 3.126643 3.074048 2.525156 4.868845 4.451418 0.000000 10.603504 5.933938 5.201899 5.170889 3.498666 2.181516 4.744721 1.093991 5.253108 6.604665 7.768564 8.807088 3.780977 3.778892 2.498187 2.507607 5.620215 4.919988 1.768684 0.000000 10.786269 5.724200 5.471854 4.669675 2.807237 2.177392 4.242719 1.095077 5.140551 6.695159 7.900257 8.961390 3.137850 2.586358 2.518487 3.078340 4.904748 4.783418 1.767847 1.768408 0.000000 6.962171 2.317705 3.152842 1.011689 2.859770 3.568393 2.130995 4.785145 2.011668 3.764088 4.492410 5.329671 3.805123 2.692345 3.157230 4.143813 2.441537 2.975127 5.435609 5.493315 4.714331 0.000000 5.158609 2.017653 3.715454 4.246884 6.221030 5.883334 5.612507 6.982045 3.245610 1.090143 2.104824 3.209242 7.278747 6.288790 4.882318 6.111825 6.306040 5.823687 7.954190 7.053961 7.042846 4.213795 0.000000 5.169699 2.088645 2.499685 3.882345 5.519768 4.921038 4.971656 6.075961 2.599793 1.091510 2.109523 3.223657 6.494787 5.866765 3.997643 4.884248 5.848548 4.911286 6.986341 6.032191 6.390556 4.243627 1.773113 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:-3.8535,-.306,-.1632;1.2122,1.0839,1.0579;1.5655,-.0244,-.9055;2.5997,-.6662,1.0404;4.9511,-1.0502,.2776;5.0353,.1041,-.7253;3.5443,-1.6238,.4602;6.4611,.6359,-.884;1.7938,.107,.2926;.2244,1.9124,.3967;-1.046,1.2205,.217;-2.1045,.6556,.0818;5.6014,-1.8692,-.0517;5.3313,-.7207,1.2525;4.3782,.9201,-.4045;4.6564,-.236,-1.696;3.5779,-2.4926,1.1204;3.1354,-1.9533,-.4955;7.1376,-.1503,-1.235;6.5024,1.4586,-1.6039;6.85,1.0069,.0701;2.7671,-.3601,1.99;.1035,2.7696,1.0594;.6157,2.2619,-.5604; 1.8553269 0.1366582 0.1331570 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= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.791176427998 -528.791176428017 -0.000000000020 -528.791176428 2 5.183777709922e+02 -2.524492480938e+03 8.297579050067e+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. PT315.500S Mon Oct 7 14:48:56 2024 -19.17466 -19.11119 -14.34324 -10.33129 -10.25399 -10.20435 -10.20125 -10.18447 -10.16038 -10.15732 -10.14974 -1.11751 -1.02732 -0.93869 -0.80345 -0.78840 -0.75216 -0.72252 -0.69050 -0.64371 -0.59619 -0.58445 -0.56429 -0.51856 -0.50281 -0.47443 -0.46372 -0.45360 -0.44115 -0.43903 -0.41811 -0.41679 -0.38923 -0.38167 -0.36103 -0.34628 -0.33447 -0.32842 -0.32757 -0.32400 -0.32347 -0.30271 -0.26932 -0.25842 -0.25302 -0.02916 0.00041 0.01158 0.01715 0.02407 0.02681 0.03065 0.03543 0.03846 0.04511 0.05500 0.05967 0.06189 0.06621 0.07422 0.07939 0.08509 0.09106 0.09565 0.10168 0.10293 0.10925 0.11340 0.12273 0.13357 0.13558 0.14227 0.14764 0.15459 0.15726 0.16757 0.17239 0.17882 0.18274 0.18885 0.19041 0.19489 0.20212 0.20337 0.20905 0.21425 0.22150 0.22235 0.22868 0.23426 0.24415 0.24937 0.25641 0.25879 0.26013 0.26422 0.27471 0.27733 0.28833 0.29681 0.29986 0.30655 0.30754 0.31114 0.32235 0.32808 0.33928 0.34215 0.35840 0.37950 0.38914 0.40286 0.40616 0.41978 0.43817 0.44845 0.46329 0.47825 0.48508 0.49087 0.49731 0.52351 0.53349 0.54144 0.55080 0.55842 0.56593 0.58439 0.58861 0.60287 0.60945 0.61843 0.62592 0.63621 0.65649 0.65915 0.66930 0.67673 0.68317 0.68875 0.69540 0.70107 0.70446 0.70979 0.71807 0.72222 0.73355 0.74120 0.75165 0.75659 0.78139 0.78593 0.82475 0.85553 0.86264 0.89189 0.89756 0.91101 0.95555 0.97978 0.98538 1.00864 1.03715 1.04354 1.05887 1.06913 1.07780 1.09867 1.13346 1.16408 1.17136 1.18188 1.19989 1.21661 1.22872 1.25347 1.26461 1.28470 1.29555 1.31601 1.33572 1.35849 1.36951 1.39362 1.41858 1.43402 1.46312 1.47193 1.51942 1.53248 1.54355 1.55678 1.55800 1.57133 1.57339 1.59665 1.60150 1.63153 1.63718 1.65072 1.66852 1.67104 1.68121 1.69061 1.69359 1.72769 1.73766 1.74670 1.75398 1.75912 1.76941 1.78372 1.79248 1.81928 1.84791 1.87250 1.88804 1.90141 1.91641 1.92591 1.95530 1.99309 2.00271 2.03058 2.07036 2.08835 2.10204 2.14884 2.17555 2.20919 2.21128 2.24473 2.29192 2.30791 2.32980 2.34544 2.36863 2.37919 2.40848 2.44009 2.46304 2.47657 2.52056 2.53787 2.54603 2.55920 2.57698 2.58005 2.61264 2.61829 2.62339 2.63649 2.65380 2.68994 2.70605 2.71526 2.72417 2.73643 2.75707 2.77880 2.78833 2.79772 2.80406 2.81724 2.83978 2.85621 2.87904 2.89395 2.92602 2.94418 2.94787 2.95095 2.96560 2.98901 3.03731 3.06466 3.07175 3.07453 3.17966 3.21723 3.24663 3.32151 3.35886 3.37491 3.41903 3.47439 3.59332 3.63635 3.79609 3.80032 3.81826 3.82487 3.85202 3.86051 3.88311 3.88485 3.97584 4.06913 4.09963 4.12492 4.21592 4.35699 4.80745 4.91734 5.04202 5.09128 5.22234 5.38545 5.67929 5.84882 11.95562 23.34833 23.81841 23.86922 23.87824 23.89850 23.92554 23.98258 24.87196 35.61193 49.90047 50.01613 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 0.477867 -0.132218 -0.466981 -0.291749 -0.213646 -0.104368 -0.249762 -0.616565 0.070171 -0.054035 1.970862 -2.565970 0.157882 0.160640 0.153504 0.153713 0.175802 0.177603 0.144535 0.146442 0.144341 0.319711 0.218046 0.224174 -0.00000 1.3073 -0.2779 3.1274 3.4010 -62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938 13.9051 -2.3262 -11.5789 -0.6726 9.1940 -0.7938 -282.8370 -11.5779 3.5807 -76.2405 -55.8072 13.2350 -76.7161 -9.6196 -0.2610 -5.7017 -6451.3904 -546.0824 -322.4538 82.5754 167.2290 77.1008 13.0859 92.6834 0.9411 -1213.7211 -1189.2078 -149.6328 3.4884 18.4877 21.9795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction iodocarb CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7911764 RMSD=1.087e-10 Dipole=-0.4286367,-0.1729488,-1.2557009 Quadrupole=7.7477134,0.0171755,-7.7648889,4.3869269,6.2615848,4.5494571 PG=C01[X(C8H12I1N1O2)] 0 3.1238743521 1.0919742166 0.746946487 0 -2.0511703894 0.2600683938 -0.5222620777 0 -1.8572775868 -1.1206317239 1.2843413025 0 -2.5271789541 -1.9085291918 -0.7646167584 0 -4.4606097579 -3.3730746156 -0.1520296416 0 -5.0318040834 -2.5038310748 0.9719815351 0 -2.947218161 -3.2457572988 -0.338865358 0 -6.5441755606 -2.6737522676 1.129406415 0 -2.1344915147 -0.9577665512 0.1005084016 0 -1.5206022536 1.3502871825 0.2709939281 0 -0.0732884685 1.26847062 0.4244268788 0 1.1273278415 1.2123970632 0.5391516283 0 -4.6803416564 -4.4274727179 0.0531836187 0 -4.9587017454 -3.1274690674 -1.0981394869 0 -4.8044784558 -1.4501829504 0.7750726551 0 -4.5301819016 -2.758829169 1.9125963745 0 -2.6032384025 -3.9540574571 -1.095025256 0 -2.4235520758 -3.4763777369 0.589439007 0 -6.8015783247 -3.7130500716 1.3588501576 0 -6.9343990966 -2.0466020611 1.9363905949 0 -7.0681161635 -2.3975548906 0.2083223785 0 -2.8236067355 -1.5937112391 -1.6792400668 0 -1.7969806464 2.2473389467 -0.2833757932 0 -2.0141231672 1.373806109 1.2442755785 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=Water) 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:3.1239,1.092,.7469;-2.0512,.2601,-.5223;-1.8573,-1.1206,1.2843;-2.5272,-1.9085,-.7646;-4.4606,-3.3731,-.152;-5.0318,-2.5038,.972;-2.9472,-3.2458,-.3389;-6.5442,-2.6738,1.1294;-2.1345,-.9578,.1005;-1.5206,1.3503,.271;-.0733,1.2685,.4244;1.1273,1.2124,.5392;-4.6803,-4.4275,.0532;-4.9587,-3.1275,-1.0981;-4.8045,-1.4502,.7751;-4.5302,-2.7588,1.9126;-2.6032,-3.9541,-1.095;-2.4236,-3.4764,.5894;-6.8016,-3.713,1.3588;-6.9344,-2.0466,1.9364;-7.0681,-2.3976,.2083;-2.8236,-1.5937,-1.6792;-1.797,2.2473,-.2834;-2.0141,1.3738,1.2443; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF4 water 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 -0.0200831672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.392963 0.000000 5.476887 2.282048 0.000000 6.574363 2.233413 2.295164 0.000000 8.846989 4.375180 3.730147 2.501662 0.000000 8.916028 4.330829 3.476842 3.105367 1.531420 0.000000 7.540097 3.623168 2.887720 1.464881 1.530187 2.571823 0.000000 10.382589 5.614482 4.939960 4.506568 2.544087 1.530008 3.926973 0.000000 5.680645 1.370368 1.226716 1.344096 3.362784 3.397676 2.467484 4.842370 0.000000 4.675940 1.448908 2.691777 3.564487 5.579672 5.260623 4.850854 6.493539 2.394376 0.000000 3.218232 2.413527 3.103205 4.186733 6.412865 6.254355 5.405584 7.609895 3.051166 1.457722 0.000000 2.010940 3.483731 3.860855 4.979499 7.261496 7.206428 6.103112 8.619891 3.942269 2.665043 1.207388 0.000000 9.583913 5.405249 4.518920 3.413207 1.096426 2.160582 2.133980 2.776269 4.303772 6.588923 7.335294 8.110075 0.000000 9.302477 4.501198 4.395730 2.740320 1.097060 2.163254 2.153266 2.771560 3.757729 5.809075 6.746092 7.652118 1.758704 0.000000 8.325991 3.491238 3.008978 2.786901 2.162239 1.095730 2.813247 2.156205 2.797560 4.345178 5.467924 6.506252 3.066070 2.519126 0.000000 8.647081 4.603018 3.197313 3.450000 2.155184 1.096086 2.794987 2.162590 3.502402 5.351380 6.188513 7.047298 2.502865 3.063341 1.755492 0.000000 7.852077 4.288554 3.774406 2.073437 2.162547 3.503371 1.091691 4.703006 3.259875 5.583384 5.998682 6.578747 2.420096 2.496290 3.822579 3.766626 0.000000 7.188087 3.916067 2.520535 2.074212 2.170265 2.809834 1.090487 4.232648 2.581862 4.920713 5.297599 5.881827 2.507040 3.065394 3.131890 2.589114 1.760081 0.000000 11.044333 6.472297 5.583215 5.102538 2.806862 2.178068 4.237534 1.095007 5.563875 7.396589 8.423692 9.370138 2.591295 3.126643 3.074048 2.525156 4.868845 4.451418 0.000000 10.603504 5.933938 5.201899 5.170889 3.498666 2.181516 4.744721 1.093991 5.253108 6.604665 7.768564 8.807088 3.780977 3.778892 2.498187 2.507607 5.620215 4.919988 1.768684 0.000000 10.786269 5.724200 5.471854 4.669675 2.807237 2.177392 4.242719 1.095077 5.140551 6.695159 7.900257 8.961390 3.137850 2.586358 2.518487 3.078340 4.904748 4.783418 1.767847 1.768408 0.000000 6.962171 2.317705 3.152842 1.011689 2.859770 3.568393 2.130995 4.785145 2.011668 3.764088 4.492410 5.329671 3.805123 2.692345 3.157230 4.143813 2.441537 2.975127 5.435609 5.493315 4.714331 0.000000 5.158609 2.017653 3.715454 4.246884 6.221030 5.883334 5.612507 6.982045 3.245610 1.090143 2.104824 3.209242 7.278747 6.288790 4.882318 6.111825 6.306040 5.823687 7.954190 7.053961 7.042846 4.213795 0.000000 5.169699 2.088645 2.499685 3.882345 5.519768 4.921038 4.971656 6.075961 2.599793 1.091510 2.109523 3.223657 6.494787 5.866765 3.997643 4.884248 5.848548 4.911286 6.986341 6.032191 6.390556 4.243627 1.773113 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:-3.8535,-.306,-.1632;1.2122,1.0839,1.0579;1.5655,-.0244,-.9055;2.5997,-.6662,1.0404;4.9511,-1.0502,.2776;5.0353,.1041,-.7253;3.5443,-1.6238,.4602;6.4611,.6359,-.884;1.7938,.107,.2926;.2244,1.9124,.3967;-1.046,1.2205,.217;-2.1045,.6556,.0818;5.6014,-1.8692,-.0517;5.3313,-.7207,1.2525;4.3782,.9201,-.4045;4.6564,-.236,-1.696;3.5779,-2.4926,1.1204;3.1354,-1.9533,-.4955;7.1376,-.1503,-1.235;6.5024,1.4586,-1.6039;6.85,1.0069,.0701;2.7671,-.3601,1.99;.1035,2.7696,1.0594;.6157,2.2619,-.5604; 1.8553269 0.1366582 0.1331570 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= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.791176427997 -528.791176427981 0.000000000016 -528.791176428 2 5.183777709922e+02 -2.524492480938e+03 8.297579050067e+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 4.9988 248.03 0.0029 0.000 45 46 0.69933 -528.607472534 2 Singlet-A 5.1474 240.87 0.0035 0.000 43 46 -0.14236 44 46 0.68980 3 Singlet-A 5.6996 217.53 0.0003 0.000 45 47 0.60543 45 48 0.29535 4 Singlet-A 6.0332 205.50 0.0016 0.000 43 46 0.68580 44 46 0.13603 5 Singlet-A 6.1257 202.40 0.0841 0.000 44 47 0.55866 44 48 0.19195 45 51 -0.22378 45 53 -0.12932 45 54 0.18076 6 Singlet-A 6.3044 196.66 0.0081 0.000 45 47 -0.26964 45 48 0.56195 45 49 0.27799 45 51 0.10218 7 Singlet-A 6.4523 192.16 0.0028 0.000 43 47 -0.28236 44 47 -0.26075 44 48 0.50608 44 49 0.22616 8 Singlet-A 6.5199 190.16 0.0065 0.000 43 47 0.59713 44 48 0.24435 44 49 0.18686 9 Singlet-A 6.5866 188.24 0.0012 0.000 44 50 -0.11362 44 51 0.48054 44 53 0.25216 44 54 -0.31746 44 55 0.11551 44 56 -0.11482 10 Singlet-A 6.7855 182.72 0.0188 0.000 42 46 -0.16586 42 51 0.10323 43 47 0.11862 43 48 0.20156 44 49 -0.13627 45 48 -0.21856 45 49 0.48873 45 53 0.17446 PT5556.300S Mon Oct 7 15:14:10 2024 -19.17466 -19.11119 -14.34324 -10.33129 -10.25399 -10.20435 -10.20125 -10.18447 -10.16038 -10.15732 -10.14974 -1.11751 -1.02732 -0.93869 -0.80345 -0.78840 -0.75216 -0.72252 -0.69050 -0.64371 -0.59619 -0.58445 -0.56429 -0.51856 -0.50281 -0.47443 -0.46372 -0.45360 -0.44115 -0.43903 -0.41811 -0.41679 -0.38923 -0.38167 -0.36103 -0.34628 -0.33447 -0.32842 -0.32757 -0.32400 -0.32347 -0.30271 -0.26932 -0.25842 -0.25302 -0.02916 0.00041 0.01158 0.01715 0.02407 0.02681 0.03065 0.03543 0.03846 0.04511 0.05500 0.05967 0.06189 0.06621 0.07422 0.07939 0.08509 0.09106 0.09565 0.10168 0.10293 0.10925 0.11340 0.12273 0.13357 0.13558 0.14227 0.14764 0.15459 0.15726 0.16757 0.17239 0.17882 0.18274 0.18885 0.19041 0.19489 0.20212 0.20337 0.20905 0.21425 0.22150 0.22235 0.22868 0.23426 0.24415 0.24937 0.25641 0.25879 0.26013 0.26422 0.27471 0.27733 0.28833 0.29681 0.29986 0.30655 0.30754 0.31114 0.32235 0.32808 0.33928 0.34215 0.35840 0.37950 0.38914 0.40286 0.40616 0.41978 0.43817 0.44845 0.46329 0.47825 0.48508 0.49087 0.49731 0.52351 0.53349 0.54144 0.55080 0.55842 0.56593 0.58439 0.58861 0.60287 0.60945 0.61843 0.62592 0.63621 0.65649 0.65915 0.66930 0.67673 0.68317 0.68875 0.69540 0.70107 0.70446 0.70979 0.71807 0.72222 0.73355 0.74120 0.75165 0.75659 0.78139 0.78593 0.82475 0.85553 0.86264 0.89189 0.89756 0.91101 0.95555 0.97978 0.98538 1.00864 1.03715 1.04354 1.05887 1.06913 1.07780 1.09867 1.13346 1.16408 1.17136 1.18188 1.19989 1.21661 1.22872 1.25347 1.26461 1.28470 1.29555 1.31601 1.33572 1.35849 1.36951 1.39362 1.41858 1.43402 1.46312 1.47193 1.51942 1.53248 1.54355 1.55678 1.55800 1.57133 1.57339 1.59665 1.60150 1.63153 1.63718 1.65072 1.66852 1.67104 1.68121 1.69061 1.69359 1.72769 1.73766 1.74670 1.75398 1.75912 1.76941 1.78372 1.79248 1.81928 1.84791 1.87250 1.88804 1.90141 1.91641 1.92591 1.95530 1.99309 2.00271 2.03058 2.07036 2.08835 2.10204 2.14884 2.17555 2.20919 2.21128 2.24473 2.29192 2.30791 2.32980 2.34544 2.36863 2.37919 2.40848 2.44009 2.46304 2.47657 2.52056 2.53787 2.54603 2.55920 2.57698 2.58005 2.61264 2.61829 2.62339 2.63649 2.65380 2.68994 2.70605 2.71526 2.72417 2.73643 2.75707 2.77880 2.78833 2.79772 2.80406 2.81724 2.83978 2.85621 2.87904 2.89395 2.92602 2.94418 2.94787 2.95095 2.96560 2.98901 3.03731 3.06466 3.07175 3.07453 3.17966 3.21723 3.24663 3.32151 3.35886 3.37491 3.41903 3.47439 3.59332 3.63635 3.79609 3.80032 3.81826 3.82487 3.85202 3.86051 3.88311 3.88485 3.97584 4.06913 4.09963 4.12492 4.21592 4.35699 4.80745 4.91734 5.04202 5.09128 5.22234 5.38545 5.67929 5.84882 11.95562 23.34833 23.81841 23.86922 23.87824 23.89850 23.92554 23.98258 24.87196 35.61193 49.90047 50.01613 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 0.477867 -0.132218 -0.466981 -0.291749 -0.213646 -0.104368 -0.249762 -0.616565 0.070171 -0.054035 1.970862 -2.565970 0.157882 0.160640 0.153504 0.153713 0.175802 0.177603 0.144535 0.146442 0.144341 0.319711 0.218046 0.224174 0.00000 1.3073 -0.2779 3.1274 3.4010 -62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938 13.9051 -2.3262 -11.5789 -0.6726 9.1940 -0.7938 -282.8370 -11.5779 3.5807 -76.2405 -55.8072 13.2350 -76.7161 -9.6196 -0.2610 -5.7017 -6451.3904 -546.0824 -322.4538 82.5754 167.2290 77.1008 13.0859 92.6834 0.9411 -1213.7211 -1189.2078 -149.6328 3.4884 18.4877 21.9795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum iodocarb CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7911764 RMSD=1.316e-10 PG=C01 [X(C8H12I1N1O2)] 0 3.1238743521 1.0919742166 0.746946487 0 -2.0511703894 0.2600683938 -0.5222620777 0 -1.8572775868 -1.1206317239 1.2843413025 0 -2.5271789541 -1.9085291918 -0.7646167584 0 -4.4606097579 -3.3730746156 -0.1520296416 0 -5.0318040834 -2.5038310748 0.9719815351 0 -2.947218161 -3.2457572988 -0.338865358 0 -6.5441755606 -2.6737522676 1.129406415 0 -2.1344915147 -0.9577665512 0.1005084016 0 -1.5206022536 1.3502871825 0.2709939281 0 -0.0732884685 1.26847062 0.4244268788 0 1.1273278415 1.2123970632 0.5391516283 0 -4.6803416564 -4.4274727179 0.0531836187 0 -4.9587017454 -3.1274690674 -1.0981394869 0 -4.8044784558 -1.4501829504 0.7750726551 0 -4.5301819016 -2.758829169 1.9125963745 0 -2.6032384025 -3.9540574571 -1.095025256 0 -2.4235520758 -3.4763777369 0.589439007 0 -6.8015783247 -3.7130500716 1.3588501576 0 -6.9343990966 -2.0466020611 1.9363905949 0 -7.0681161635 -2.3975548906 0.2083223785 0 -2.8236067355 -1.5937112391 -1.6792400668 0 -1.7969806464 2.2473389467 -0.2833757932 0 -2.0141231672 1.373806109 1.2442755785 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=Water) 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:3.1239,1.092,.7469;-2.0512,.2601,-.5223;-1.8573,-1.1206,1.2843;-2.5272,-1.9085,-.7646;-4.4606,-3.3731,-.152;-5.0318,-2.5038,.972;-2.9472,-3.2458,-.3389;-6.5442,-2.6738,1.1294;-2.1345,-.9578,.1005;-1.5206,1.3503,.271;-.0733,1.2685,.4244;1.1273,1.2124,.5392;-4.6803,-4.4275,.0532;-4.9587,-3.1275,-1.0981;-4.8045,-1.4502,.7751;-4.5302,-2.7588,1.9126;-2.6032,-3.9541,-1.095;-2.4236,-3.4764,.5894;-6.8016,-3.713,1.3588;-6.9344,-2.0466,1.9364;-7.0681,-2.3976,.2083;-2.8236,-1.5937,-1.6792;-1.797,2.2473,-.2834;-2.0141,1.3738,1.2443; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iodocarb CONF4 water 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 -0.0200831672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.392963 0.000000 5.476887 2.282048 0.000000 6.574363 2.233413 2.295164 0.000000 8.846989 4.375180 3.730147 2.501662 0.000000 8.916028 4.330829 3.476842 3.105367 1.531420 0.000000 7.540097 3.623168 2.887720 1.464881 1.530187 2.571823 0.000000 10.382589 5.614482 4.939960 4.506568 2.544087 1.530008 3.926973 0.000000 5.680645 1.370368 1.226716 1.344096 3.362784 3.397676 2.467484 4.842370 0.000000 4.675940 1.448908 2.691777 3.564487 5.579672 5.260623 4.850854 6.493539 2.394376 0.000000 3.218232 2.413527 3.103205 4.186733 6.412865 6.254355 5.405584 7.609895 3.051166 1.457722 0.000000 2.010940 3.483731 3.860855 4.979499 7.261496 7.206428 6.103112 8.619891 3.942269 2.665043 1.207388 0.000000 9.583913 5.405249 4.518920 3.413207 1.096426 2.160582 2.133980 2.776269 4.303772 6.588923 7.335294 8.110075 0.000000 9.302477 4.501198 4.395730 2.740320 1.097060 2.163254 2.153266 2.771560 3.757729 5.809075 6.746092 7.652118 1.758704 0.000000 8.325991 3.491238 3.008978 2.786901 2.162239 1.095730 2.813247 2.156205 2.797560 4.345178 5.467924 6.506252 3.066070 2.519126 0.000000 8.647081 4.603018 3.197313 3.450000 2.155184 1.096086 2.794987 2.162590 3.502402 5.351380 6.188513 7.047298 2.502865 3.063341 1.755492 0.000000 7.852077 4.288554 3.774406 2.073437 2.162547 3.503371 1.091691 4.703006 3.259875 5.583384 5.998682 6.578747 2.420096 2.496290 3.822579 3.766626 0.000000 7.188087 3.916067 2.520535 2.074212 2.170265 2.809834 1.090487 4.232648 2.581862 4.920713 5.297599 5.881827 2.507040 3.065394 3.131890 2.589114 1.760081 0.000000 11.044333 6.472297 5.583215 5.102538 2.806862 2.178068 4.237534 1.095007 5.563875 7.396589 8.423692 9.370138 2.591295 3.126643 3.074048 2.525156 4.868845 4.451418 0.000000 10.603504 5.933938 5.201899 5.170889 3.498666 2.181516 4.744721 1.093991 5.253108 6.604665 7.768564 8.807088 3.780977 3.778892 2.498187 2.507607 5.620215 4.919988 1.768684 0.000000 10.786269 5.724200 5.471854 4.669675 2.807237 2.177392 4.242719 1.095077 5.140551 6.695159 7.900257 8.961390 3.137850 2.586358 2.518487 3.078340 4.904748 4.783418 1.767847 1.768408 0.000000 6.962171 2.317705 3.152842 1.011689 2.859770 3.568393 2.130995 4.785145 2.011668 3.764088 4.492410 5.329671 3.805123 2.692345 3.157230 4.143813 2.441537 2.975127 5.435609 5.493315 4.714331 0.000000 5.158609 2.017653 3.715454 4.246884 6.221030 5.883334 5.612507 6.982045 3.245610 1.090143 2.104824 3.209242 7.278747 6.288790 4.882318 6.111825 6.306040 5.823687 7.954190 7.053961 7.042846 4.213795 0.000000 5.169699 2.088645 2.499685 3.882345 5.519768 4.921038 4.971656 6.075961 2.599793 1.091510 2.109523 3.223657 6.494787 5.866765 3.997643 4.884248 5.848548 4.911286 6.986341 6.032191 6.390556 4.243627 1.773113 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:-3.8535,-.306,-.1632;1.2122,1.0839,1.0579;1.5655,-.0244,-.9055;2.5997,-.6662,1.0404;4.9511,-1.0502,.2776;5.0353,.1041,-.7253;3.5443,-1.6238,.4602;6.4611,.6359,-.884;1.7938,.107,.2926;.2244,1.9124,.3967;-1.046,1.2205,.217;-2.1045,.6556,.0818;5.6014,-1.8692,-.0517;5.3313,-.7207,1.2525;4.3782,.9201,-.4045;4.6564,-.236,-1.696;3.5779,-2.4926,1.1204;3.1354,-1.9533,-.4955;7.1376,-.1503,-1.235;6.5024,1.4586,-1.6039;6.85,1.0069,.0701;2.7671,-.3601,1.99;.1035,2.7696,1.0594;.6157,2.2619,-.5604; 1.8553269 0.1366582 0.1331570 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= 605 605 605 605 605 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.794327045505 -528.832039278341 -0.037712232835 -528.831967533384 0.000071744957 -528.832324149690 -0.000356616306 -528.832373582145 -0.000049432455 -528.832378537862 -0.000004955717 -528.832378781510 -0.000000243648 -528.832378807373 -0.000000025864 -528.832378809862 -0.000000002489 -528.832378810186 -0.000000000324 -528.832378810234 -0.000000000048 -528.832378810223 0.000000000011 -528.832378810220 0.000000000003 -528.832378810 13 5.181946165206e+02 -2.524538626049e+03 8.299460022080e+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. PT4767.800S Mon Oct 7 15:33:50 2024 -19.17392 -19.10930 -14.34172 -10.32753 -10.25206 -10.20466 -10.19959 -10.18407 -10.15929 -10.15640 -10.14867 -1.11345 -1.02347 -0.93622 -0.80111 -0.78689 -0.74899 -0.72068 -0.68755 -0.64248 -0.59459 -0.58319 -0.56241 -0.51720 -0.50130 -0.47334 -0.46215 -0.45253 -0.44003 -0.43715 -0.41722 -0.41587 -0.38811 -0.38119 -0.36062 -0.34584 -0.33368 -0.32755 -0.32705 -0.32387 -0.32285 -0.30145 -0.26880 -0.25709 -0.25172 -0.02701 -0.00139 0.00987 0.01656 0.02251 0.02486 0.02905 0.03411 0.03658 0.04354 0.05265 0.05856 0.06013 0.06438 0.07214 0.07747 0.08340 0.08836 0.09382 0.09953 0.09985 0.10690 0.11069 0.11961 0.13003 0.13366 0.13923 0.14435 0.15152 0.15461 0.16390 0.16793 0.17351 0.17784 0.18179 0.18597 0.19020 0.19595 0.19704 0.20345 0.20650 0.21240 0.21551 0.22214 0.22876 0.23465 0.23768 0.24742 0.25026 0.25125 0.25559 0.25959 0.26753 0.27691 0.28169 0.28772 0.28830 0.29380 0.29604 0.30220 0.30934 0.31963 0.32363 0.33425 0.34256 0.34987 0.35249 0.35592 0.36193 0.36339 0.37238 0.37624 0.38098 0.39074 0.39140 0.40256 0.40489 0.41251 0.42693 0.43861 0.44200 0.45092 0.45320 0.46515 0.46944 0.47680 0.48558 0.49712 0.50334 0.51083 0.51774 0.52125 0.52734 0.53598 0.54371 0.54856 0.55583 0.56147 0.56690 0.57292 0.58133 0.58503 0.59833 0.60805 0.61228 0.62088 0.62586 0.63524 0.63825 0.64403 0.65062 0.66087 0.66469 0.66785 0.67774 0.68733 0.69124 0.70227 0.71301 0.72253 0.72477 0.73400 0.73856 0.75223 0.75485 0.77206 0.77814 0.78464 0.79882 0.81591 0.81938 0.82869 0.83709 0.85046 0.87008 0.88054 0.89614 0.89716 0.91203 0.91462 0.93539 0.94079 0.94742 0.96605 0.98250 0.98739 0.99730 1.01132 1.02335 1.03819 1.05090 1.05358 1.06144 1.07023 1.08794 1.09463 1.10414 1.11326 1.12045 1.12739 1.14398 1.14559 1.15486 1.16225 1.16692 1.17151 1.18698 1.19532 1.20145 1.20469 1.20997 1.22461 1.23429 1.23815 1.24946 1.25921 1.27403 1.28922 1.29097 1.30491 1.30649 1.31664 1.33827 1.34724 1.35720 1.35972 1.36302 1.37657 1.38733 1.40045 1.40492 1.40836 1.42680 1.43455 1.44274 1.45654 1.47153 1.48437 1.49409 1.50105 1.51233 1.51691 1.52066 1.52774 1.53883 1.55711 1.56150 1.57002 1.57499 1.60549 1.61253 1.62133 1.63641 1.64350 1.65469 1.65929 1.67310 1.69237 1.71910 1.74060 1.75723 1.77739 1.79091 1.80582 1.82512 1.83909 1.85046 1.87665 1.89611 1.91025 1.91623 1.92484 1.93018 1.96164 1.97369 1.98250 2.00447 2.01730 2.02949 2.05547 2.09454 2.10704 2.13009 2.15194 2.15349 2.18764 2.20961 2.22731 2.26005 2.27791 2.30123 2.31512 2.33870 2.35711 2.38036 2.40811 2.42407 2.44336 2.46276 2.46406 2.57131 2.63967 2.64977 2.66597 2.67171 2.68644 2.69314 2.72044 2.72664 2.73595 2.76530 2.77241 2.79646 2.81454 2.82280 2.83551 2.85496 2.87610 2.89093 2.89456 2.91072 2.92232 2.93920 2.94874 2.95701 2.97061 2.97983 2.99200 3.00188 3.02484 3.03053 3.06424 3.08157 3.08437 3.09612 3.10144 3.11849 3.12719 3.13815 3.14000 3.16345 3.16655 3.18282 3.19044 3.19293 3.20876 3.22811 3.25199 3.26167 3.27191 3.28249 3.31552 3.31890 3.33420 3.33957 3.36510 3.37079 3.39739 3.40635 3.44930 3.47899 3.52197 3.52996 3.55507 3.58017 3.59809 3.60898 3.62644 3.64824 3.65071 3.67078 3.68433 3.69252 3.73599 3.74423 3.77621 3.78880 3.81533 3.84003 3.85857 3.89273 3.90407 3.91464 3.91799 3.94585 3.96814 3.98691 3.99833 4.00910 4.03775 4.07575 4.11157 4.11800 4.14355 4.15703 4.16516 4.18169 4.18738 4.21966 4.23956 4.24338 4.29081 4.31285 4.33138 4.33801 4.34482 4.36714 4.37780 4.40261 4.42311 4.43289 4.45477 4.47253 4.48495 4.50382 4.50689 4.55144 4.56921 4.58026 4.59803 4.60746 4.63947 4.65316 4.67658 4.69632 4.70549 4.74748 4.75405 4.78447 4.79420 4.82453 4.84659 4.91458 4.97040 5.09280 5.10294 5.11785 5.15745 5.19576 5.23839 5.28097 5.28302 5.35524 5.38093 5.38931 5.43619 5.45891 5.48857 5.52336 5.56400 5.58221 5.59735 5.60634 5.67367 5.68245 5.75639 5.78660 5.79761 5.80442 5.83697 5.85002 5.87731 5.91449 5.98199 5.98614 6.05561 6.13473 6.27401 6.32884 6.43995 6.71908 6.97353 6.98981 6.99031 7.08552 7.11019 7.11856 7.16952 7.20102 7.24694 7.27678 7.29591 7.31540 7.32591 7.34585 7.36617 7.37319 7.40843 7.41276 7.49503 7.55693 7.58699 7.60973 7.66108 7.67058 7.69728 7.76113 7.82796 7.88751 8.04095 8.05039 8.07446 8.11441 8.12789 8.17116 8.20916 8.23431 8.28854 8.37583 8.39436 8.47329 8.52798 8.65563 10.38100 10.65475 10.81911 11.18418 11.36511 12.68081 14.40668 14.41518 14.44394 14.46490 14.54627 14.67867 14.80897 14.97560 15.08876 15.17128 23.87686 24.23945 24.37298 24.49128 24.54265 24.66085 25.18464 26.74501 36.16025 50.20910 50.47214 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 0.609828 -0.645096 -0.805364 -0.856465 -0.183649 -0.250582 -0.001753 -0.543042 1.156449 -0.278937 -0.155923 -0.128088 0.153225 0.166310 0.177470 0.166192 0.147588 0.172155 0.155277 0.146814 0.156049 0.260141 0.183499 0.197904 -0.00000 1.2330 -0.3269 3.1738 3.4205 -62.0925 -78.7148 -87.7185 -0.3892 9.3309 -0.6720 14.0828 -2.5395 -11.5433 -0.3892 9.3309 -0.6720 -288.8998 -11.7839 3.7687 -76.6168 -56.5688 13.1183 -76.4392 -9.5204 -0.0353 -5.5277 -6430.2585 -546.4955 -321.3299 86.5363 170.7294 77.6196 13.3830 92.8611 1.4510 -1211.9269 -1186.7307 -149.3185 4.5722 18.8515 22.1541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-07T00:00:00.000 0 Single Point iodocarb CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8323788 RMSD=3.480e-09 Dipole=-0.3941188,-0.1751148,-1.274746 Quadrupole=7.9931808,-0.2385249,-7.7546558,4.3566507,6.387422,4.4788283 PG=C01 [X(C8H12I1N1O2)] 0 3.1238743521 1.0919742166 0.746946487 0 -2.0511703894 0.2600683938 -0.5222620777 0 -1.8572775868 -1.1206317239 1.2843413025 0 -2.5271789541 -1.9085291918 -0.7646167584 0 -4.4606097579 -3.3730746156 -0.1520296416 0 -5.0318040834 -2.5038310748 0.9719815351 0 -2.947218161 -3.2457572988 -0.338865358 0 -6.5441755606 -2.6737522676 1.129406415 0 -2.1344915147 -0.9577665512 0.1005084016 0 -1.5206022536 1.3502871825 0.2709939281 0 -0.0732884685 1.26847062 0.4244268788 0 1.1273278415 1.2123970632 0.5391516283 0 -4.6803416564 -4.4274727179 0.0531836187 0 -4.9587017454 -3.1274690674 -1.0981394869 0 -4.8044784558 -1.4501829504 0.7750726551 0 -4.5301819016 -2.758829169 1.9125963745 0 -2.6032384025 -3.9540574571 -1.095025256 0 -2.4235520758 -3.4763777369 0.589439007 0 -6.8015783247 -3.7130500716 1.3588501576 0 -6.9343990966 -2.0466020611 1.9363905949 0 -7.0681161635 -2.3975548906 0.2083223785 0 -2.8236067355 -1.5937112391 -1.6792400668 0 -1.7969806464 2.2473389467 -0.2833757932 0 -2.0141231672 1.373806109 1.2442755785