Gaussian 16 GINC-FUENLABRADA APULGAR Optimization iodocarb CONF18 octanol EM64L-G16RevC.01 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 66 C1[X(C8H12INO2)] C1[X(C8H12INO2)] RB3LYP Gen FOpt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.99556999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8554,.4358,.3045;-2.2071,1.5919,-.9686;-2.4227,.8203,1.1384;-3.6386,-.0485,-.5741;-3.4236,-2.3384,.3923;-3.0407,-3.0397,-.9041;-4.2824,-1.0965,.1921;-2.2091,-4.2904,-.6643;-2.7326,.7756,-.0344;-1.2194,2.5111,-.5246;.054,1.8589,-.2482;1.1159,1.329,-.0468;-3.9853,-3.0294,1.0287;-2.5219,-2.0734,.9525;-2.4811,-2.354,-1.5469;-3.9486,-3.3039,-1.456;-4.5897,-.6925,1.1574;-5.1986,-1.3592,-.3385;-1.2781,-4.0543,-.1449;-2.7487,-5.0178,-.0544;-1.9449,-4.7814,-1.6022;-3.7532,-.0472,-1.5755;-1.0975,3.2225,-1.3418;-1.5569,3.0727,.3496; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4601594/Gau-18567.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4601594/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF18/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=25,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization iodocarb CONF18 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 1.9867 1.3473 1.4204 1.2139 1.449 1.3383 1.0079 1.5228 1.5232 1.0945 1.0941 1.521 1.0938 1.0948 1.0906 1.0909 1.0919 1.0919 1.0911 1.4571 1.0904 1.0925 1.2038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 116.5231 122.2015 118.4058 118.4752 113.9147 109.4656 109.8897 107.5642 109.5418 106.152 112.4572 109.8883 109.3814 109.1699 109.5366 106.2136 114.1207 108.9838 106.8674 110.1543 109.944 106.4446 111.3097 111.445 111.525 107.4366 107.4454 107.459 123.233 110.9505 125.8051 112.1681 105.4094 111.5962 109.6586 110.3798 107.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 6 -1 -1 -2 -2 180.7798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4102 178.7864 179.3621 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 1.7169 -179.4474 73.8682 -166.8494 -50.5838 -78.7709 44.8199 159.4738 90.0926 -146.3166 -31.6628 175.2706 -5.9302 6.4146 -174.7862 -178.7878 59.3834 -56.8502 -58.3328 179.8383 63.6048 57.8758 -63.9531 179.8134 -61.7888 175.2544 58.2556 176.6958 53.739 -63.2597 61.7364 -61.2203 -178.2191 -60.1146 59.8052 179.9001 62.1214 -177.9587 -57.8638 178.0359 -62.0442 58.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00347 0.00466 0.00485 0.00504 0.01266 0.01809 0.02500 0.03510 0.03623 0.04202 0.04550 0.04685 0.04864 0.04915 0.05317 0.05545 0.05594 0.06387 0.07264 0.08012 0.08380 0.08574 0.09723 0.10280 0.11222 0.12228 0.12367 0.13115 0.14415 0.15137 0.15993 0.16000 0.16043 0.16497 0.19903 0.21443 0.21955 0.22079 0.22160 0.22693 0.25074 0.25964 0.27627 0.30114 0.30175 0.30922 0.34269 0.34315 0.34359 0.34425 0.34556 0.34593 0.34633 0.34685 0.34726 0.34794 0.35768 0.36680 0.38419 0.41902 0.46331 0.56387 0.59909 0.94362 1.03786 -5.79563580e-09 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 3.79794 2.58517 2.73479 2.31131 2.76607 2.54198 1.90864 2.89357 2.89484 2.07263 2.07093 2.89140 2.07136 2.07398 2.06286 2.06483 2.06967 2.06999 2.06823 2.75484 2.06120 2.06369 2.28070 2.02775 2.12814 2.07619 2.04615 1.98762 1.91318 1.91561 1.88050 1.89999 1.86255 1.96517 1.91004 1.90649 1.90639 1.91363 1.85910 1.98145 1.88453 1.86439 1.92434 1.92800 1.87716 1.93730 1.94007 1.94486 1.87834 1.88006 1.88035 2.15170 1.93218 2.19907 1.95446 1.82323 1.91879 1.93074 1.93427 1.89874 3.14309 3.12288 3.12278 3.11692 0.09766 -3.06610 1.33519 -2.85777 -0.82309 -1.35123 0.78794 2.80250 1.51082 -2.63319 -0.61863 3.02232 -0.14218 0.15571 -3.00880 -3.13656 1.02295 -1.00618 -1.02864 3.13087 1.10174 1.01169 -1.11199 -3.14112 -1.08310 3.08305 1.01060 3.07398 0.95694 -1.11550 1.06040 -1.05664 -3.12908 -1.04380 1.04627 -3.13923 1.08195 -3.11117 -1.01348 3.11305 -1.08007 1.01762 0.00001 -0.00000 0.00002 -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00012 -0.00012 0.00006 0.00006 0.00006 0.00010 0.00011 0.00011 0.00004 0.00005 0.00005 -0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00006 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00005 -0.00002 -0.00014 0.00007 -0.00005 0.00013 -0.00007 -0.00004 0.00014 0.00018 0.00013 -0.00012 -0.00010 -0.00014 0.00009 0.00011 0.00007 0.00004 0.00007 -0.00015 -0.00012 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00007 -0.00001 -0.00005 -0.00008 -0.00002 -0.00002 -0.00006 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00009 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00006 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00005 0.00005 -0.00002 -0.00012 0.00008 -0.00002 0.00011 -0.00019 -0.00016 0.00021 0.00024 0.00019 -0.00002 0.00002 -0.00003 0.00013 0.00016 0.00012 -0.00003 -0.00000 -0.00016 -0.00013 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00005 -0.00003 -0.00002 -0.00006 0.00000 -0.00003 -0.00007 -0.00001 -0.00000 -0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 3.79795 2.58519 2.73488 2.31128 2.76605 2.54199 1.90864 2.89357 2.89482 2.07264 2.07093 2.89139 2.07137 2.07398 2.06287 2.06484 2.06967 2.06999 2.06823 2.75481 2.06121 2.06368 2.28070 2.02773 2.12816 2.07615 2.04621 1.98763 1.91318 1.91560 1.88051 1.90001 1.86251 1.96518 1.91005 1.90648 1.90639 1.91363 1.85908 1.98146 1.88456 1.86441 1.92434 1.92799 1.87711 1.93731 1.94008 1.94487 1.87833 1.88004 1.88034 2.15171 1.93217 2.19907 1.95444 1.82320 1.91875 1.93079 1.93432 1.89873 3.14298 3.12296 3.12276 3.11703 0.09747 -3.06627 1.33540 -2.85753 -0.82291 -1.35125 0.78796 2.80247 1.51095 -2.63303 -0.61851 3.02229 -0.14218 0.15554 -3.00892 -3.13657 1.02293 -1.00618 -1.02862 3.13087 1.10176 1.01165 -1.11204 -3.14115 -1.08312 3.08298 1.01061 3.07395 0.95687 -1.11551 1.06040 -1.05669 -3.12906 -1.04382 1.04625 -3.13925 1.08195 -3.11117 -1.01348 3.11303 -1.08009 1.01759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000640 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.881249e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.0098 1.368 1.4472 1.2231 1.4637 1.3452 1.01 1.5312 1.5319 1.0968 1.0959 1.5301 1.0961 1.0975 1.0916 1.0927 1.0952 1.0954 1.0945 1.4578 1.0907 1.0921 1.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.1816 121.9333 118.9572 117.236 113.8823 109.6173 109.7561 107.7449 108.8615 106.7161 112.596 109.4374 109.2336 109.2283 109.6429 106.5184 113.5286 107.9759 106.8219 110.2564 110.4662 107.5535 110.9991 111.1577 111.432 107.6208 107.7194 107.7364 123.2832 110.7057 125.9975 111.9824 104.4631 109.9385 110.6234 110.8253 108.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 -1 -1 -2 180.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9279 178.9224 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 5.5955 -175.6748 76.5008 -163.7379 -47.1598 -77.42 45.1457 160.5714 86.5636 -150.8707 -35.445 173.1664 -8.1461 8.9213 -172.3913 -179.7118 58.6105 -57.65 -58.9365 179.3858 63.1253 57.9653 -63.7124 -179.9729 -62.0572 176.6456 57.9033 176.126 54.8288 -63.9135 60.7564 -60.5408 -179.2831 -59.8051 59.9469 -179.8646 61.9913 -178.2568 -58.0683 178.3648 -61.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0197872692 PCM SMD-Coulomb. 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0.000000 5.373394 0.000000 5.496507 2.281194 0.000000 6.560633 2.232080 2.288975 0.000000 6.744236 4.335462 3.405217 2.505887 0.000000 6.722119 4.693910 4.424985 3.080083 1.531213 0.000000 7.274666 3.621218 2.853828 1.463742 1.531883 2.567214 0.000000 6.659843 5.856425 5.428369 4.490280 2.546781 1.530062 3.926651 0.000000 5.661965 1.368012 1.223092 1.345160 3.216146 3.923079 2.456602 5.119689 0.000000 4.674012 1.447189 2.694303 3.562286 5.393346 5.816388 4.833338 6.791310 2.390153 0.000000 3.216331 2.408099 3.126176 4.191278 5.445976 5.731791 5.293370 6.408466 3.049815 1.457797 0.000000 2.009781 3.472666 3.890888 4.981002 5.776365 5.934404 5.925568 6.329178 3.937634 2.664578 1.206896 0.000000 7.576579 5.350220 4.164042 3.419745 1.096790 2.162231 2.138637 2.782736 4.147971 6.382069 6.434839 6.725209 0.000000 5.861265 4.118497 2.885586 2.760452 1.095888 2.163329 2.152456 2.776942 2.990988 4.931594 4.783457 4.994933 1.759362 0.000000 6.073833 3.963026 4.165112 2.749736 2.159433 1.096118 2.802381 2.155744 3.468449 5.069900 4.965365 5.189699 3.065627 2.514852 0.000000 7.739771 5.232948 5.132401 3.413189 2.157847 1.097501 2.792379 2.162077 4.504595 6.489800 6.570473 6.869668 2.507053 3.065463 1.757857 0.000000 7.598324 3.950263 2.639458 2.078562 2.167079 3.503077 1.091620 4.710067 2.649547 4.991651 5.529547 6.208299 2.437943 2.491144 3.808835 3.773034 0.000000 8.225535 4.285850 3.848205 2.064498 2.170505 2.811684 1.092660 4.234079 3.294917 5.614101 6.184982 6.858808 2.500634 3.064515 3.136153 2.591253 1.762103 0.000000 5.761179 5.718914 5.153738 4.665960 2.809712 2.177529 4.243371 1.095224 5.010978 6.450742 5.870194 5.633236 3.143345 2.592629 2.517384 3.078572 4.908761 4.786218 0.000000 7.505103 6.673211 5.973358 5.094479 2.813292 2.179643 4.243871 1.095392 5.787360 7.629140 7.289492 7.220797 2.602384 3.135964 3.075063 2.526029 4.888460 4.453653 1.767975 0.000000 6.947564 6.369397 6.261136 5.142816 3.501245 2.182363 4.741966 1.094460 5.815051 7.312423 6.882168 6.740656 3.788148 3.783492 2.498442 2.506941 5.624624 4.921806 1.768335 1.768662 0.000000 6.782027 2.328626 3.151078 1.010011 3.029922 3.125925 2.143411 4.578691 2.018204 3.766185 4.418955 5.206899 3.974519 3.427202 2.576779 3.274393 2.950372 2.348842 4.871565 5.282585 5.035537 0.000000 5.164170 2.018059 3.713834 4.244204 6.270066 6.553049 5.622577 7.566982 3.241818 1.090743 2.105948 3.210277 7.288710 5.899289 5.713012 7.140003 5.843345 6.284817 7.278943 8.457183 7.985731 4.237026 0.000000 5.169616 2.089215 2.487567 3.874375 5.664846 6.338513 4.997204 7.334132 2.592094 1.092056 2.109438 3.225883 6.553556 5.149983 5.729439 7.017478 4.914666 5.819667 6.969993 8.074190 7.970462 4.284477 1.774723 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:-3.1077,.5857,.0729;1.3943,-2.2028,-.8378;1.7812,-1.5917,1.3257;3.2349,-1.0368,-.3531;3.5796,1.2246,.67;3.4212,2.0256,-.6254;4.1146,-.1954,.4596;2.8922,3.4403,-.3808;2.1179,-1.5926,.1498;.1172,-2.7579,-.4436;-.8987,-1.7256,-.2783;-1.7396,-.8675,-.1637;4.271,1.746,1.3431;2.6167,1.167,1.19;2.7384,1.4965,-1.3002;4.3896,2.0775,-1.1391;4.2603,-.6907,1.4214;5.0824,-.1679,-.0468;1.9114,3.4139,.1058;3.5685,4.0088,.2667;2.7841,3.9945,-1.3184;3.3262,-1.0116,-1.3587;-.1496,-3.4326,-1.258;.2314,-3.3406,.4729; 0.7199765 0.2172128 0.1754135 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 5.63504335e-01 3.31361605e-01 -1.12832436e+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 0.007813950 -0.004240345 0.001776672 -0.003830234 0.003031798 -0.013716695 0.003440949 0.000400280 0.016372528 -0.003521464 -0.001395685 -0.004648057 0.000790677 -0.001366383 0.002734756 -0.000123233 0.000292604 -0.002315579 -0.006387788 -0.003245847 0.003708164 0.001999396 -0.002837633 -0.000373663 -0.005177585 -0.004143639 -0.002748719 0.011250014 0.009180147 0.002622423 -0.002504634 0.002518544 -0.000318553 -0.002027625 0.001452207 -0.000955794 -0.001019656 -0.001223162 0.000845594 0.001179453 0.001229835 0.000150551 0.000769620 0.001517406 -0.000488876 -0.001826668 -0.000320920 -0.000695421 0.001021914 0.001528970 0.001113815 -0.001154923 -0.000506493 -0.001306581 0.001848051 0.000869735 0.001181933 -0.001475097 -0.001302368 0.001435672 0.000562929 -0.001030860 -0.002153812 0.001222202 0.001390935 -0.001632079 -0.000826937 -0.000185701 -0.001574626 -0.002023309 -0.001613426 0.000986346 0.016372528 0.003814564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.791229426045 -528.791230585426 -0.000001159381 -528.791230590355 -0.000000004929 -528.791230599764 -0.000000009409 -528.791230601168 -0.000000001404 -528.791230601465 -0.000000000297 -528.791230601452 0.000000000012 -528.791230601452 0.000000000000 -528.791230601443 0.000000000009 -528.791230601450 -0.000000000007 -528.791230601 10 5.183859841705e+02 -2.533565866783e+03 8.341974971009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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) PT7593.900S 2022-12-15T12:02:15.000 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 0.460544 -0.127821 -0.446199 -0.340741 -0.084685 -0.155224 -0.325943 -0.616920 0.182361 -0.126557 1.812691 -2.357619 0.146638 0.159096 0.145442 0.139428 0.183941 0.170458 0.142968 0.141129 0.143290 0.326682 0.208264 0.218777 -0.00000 -19.17194 -19.10686 -14.34084 -10.32667 -10.25364 -10.20322 -10.20201 -10.18322 -10.15938 -10.15878 -10.15066 -1.11557 -1.02495 -0.93645 -0.80268 -0.78805 -0.75177 -0.72187 -0.69023 -0.64367 -0.60277 -0.57189 -0.56737 -0.51758 -0.50205 -0.47162 -0.46123 -0.45399 -0.43938 -0.43845 -0.41939 -0.41782 -0.38711 -0.38133 -0.36211 -0.34476 -0.33381 -0.32786 -0.32650 -0.32569 -0.31926 -0.29850 -0.26636 -0.25847 -0.25284 -0.03027 0.00024 0.01038 0.01994 0.02176 0.02435 0.03067 0.03480 0.03856 0.04758 0.05518 0.05705 0.06135 0.06915 0.07466 0.07657 0.08365 0.08902 0.09455 0.10265 0.10650 0.11213 0.11345 0.12236 0.13237 0.13786 0.14744 0.14931 0.15445 0.16095 0.16617 0.17133 0.17619 0.17858 0.18498 0.18914 0.19476 0.19891 0.20556 0.20874 0.21202 0.21912 0.22115 0.23084 0.23814 0.24140 0.24565 0.25080 0.25256 0.26213 0.26957 0.27400 0.28081 0.29156 0.29616 0.29912 0.30263 0.30628 0.31723 0.32384 0.34013 0.34766 0.35928 0.36631 0.37747 0.40045 0.40440 0.41424 0.42360 0.43173 0.44083 0.46297 0.47719 0.48698 0.49300 0.50899 0.52480 0.52983 0.53901 0.55379 0.56093 0.56655 0.57335 0.57802 0.59349 0.59989 0.61967 0.63683 0.63911 0.64406 0.65792 0.66669 0.66900 0.68106 0.68174 0.69241 0.69870 0.71062 0.71797 0.71911 0.73023 0.74194 0.74461 0.76223 0.76840 0.77590 0.78671 0.83163 0.86615 0.87398 0.87711 0.90710 0.90829 0.95549 0.97058 0.99275 0.99926 1.02110 1.03667 1.04481 1.06080 1.08578 1.11443 1.14110 1.15973 1.17731 1.18730 1.19257 1.21264 1.24526 1.26316 1.27481 1.27946 1.28998 1.32522 1.33936 1.34952 1.37280 1.39309 1.40228 1.43511 1.46353 1.47095 1.49397 1.52353 1.54997 1.55360 1.55972 1.56763 1.57396 1.59213 1.60144 1.61295 1.64139 1.65101 1.66492 1.67201 1.68163 1.68514 1.70702 1.71354 1.73747 1.73839 1.74903 1.76753 1.78113 1.78535 1.80831 1.82639 1.83327 1.85446 1.87627 1.91107 1.91924 1.94036 1.94909 1.97860 2.02678 2.04958 2.05688 2.09427 2.11428 2.13620 2.16933 2.20678 2.22018 2.23989 2.28399 2.30525 2.33580 2.35146 2.36151 2.38701 2.39782 2.43321 2.46529 2.47529 2.51593 2.53421 2.53815 2.56149 2.57067 2.58864 2.60489 2.62169 2.63288 2.64362 2.65179 2.68678 2.71170 2.72373 2.73369 2.74252 2.75200 2.76940 2.77752 2.78822 2.79119 2.82426 2.84978 2.86149 2.88058 2.90707 2.91251 2.92831 2.94816 2.95327 2.96875 2.99738 3.03209 3.06055 3.06946 3.07342 3.18376 3.21496 3.24930 3.34609 3.36543 3.39425 3.41276 3.47788 3.59671 3.64005 3.79359 3.80894 3.81856 3.82511 3.85453 3.85950 3.88178 3.88925 3.96519 4.07039 4.09419 4.12135 4.21788 4.35658 4.81923 4.91686 5.03302 5.08830 5.21754 5.39281 5.69148 5.85206 12.00319 23.35000 23.82391 23.86794 23.87119 23.89645 23.92436 23.97915 24.87519 35.60822 49.90275 50.01710 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 0.458715 -0.148679 -0.446218 -0.317679 -0.080679 -0.156370 -0.333981 -0.622175 0.180871 -0.172510 1.861967 -2.358876 0.148444 0.159915 0.144308 0.140743 0.185976 0.172909 0.143811 0.142390 0.144553 0.320972 0.211405 0.220189 -0.00000 4.01285165e-01 5.63197934e-01 -1.11764057e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0200 1.4315 -2.8408 3.3406 -66.6184 -81.4046 -91.3781 -0.3828 -6.3865 5.1509 13.1820 -1.6042 -11.5777 -0.3828 -6.3865 5.1509 -161.3931 1.9922 -5.7044 -84.5937 42.6050 -6.5662 -67.2755 16.3160 -6.1670 5.4746 -3660.1765 -1670.2119 -314.1947 -229.3139 -61.1357 -164.9814 26.6754 -41.5341 21.4980 -977.2720 -728.9799 -348.0403 27.4937 -8.5195 -43.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7912306 1.144E-9 9.582E-6 8.5056621,-0.3734307,-8.1322314,2.6773964,6.5207144,-2.0191344 C01 [X(C8H12I1N1O2)] -0.1729689 -0.6255507 -1.1428518 0.000005773 0.000003748 -0.000018483 -0.000018619 -0.000014600 -0.000004921 -0.000000224 -0.000005117 -0.000015673 -0.000006854 -0.000009218 0.000005622 -0.000004220 0.000003438 -0.000006774 0.000003601 -0.000002914 0.000006941 0.000020364 0.000001792 -0.000004523 -0.000002230 0.000007928 -0.000010316 0.000008513 0.000014705 0.000037314 0.000023486 0.000005756 0.000012131 -0.000009889 0.000011264 -0.000007179 -0.000006421 0.000000644 -0.000006160 0.000009091 -0.000007034 0.000004890 0.000008761 -0.000004606 0.000001910 -0.000003039 0.000003105 -0.000005381 -0.000002823 0.000000903 -0.000001651 -0.000000319 -0.000007331 0.000011826 -0.000006389 -0.000004420 0.000012661 0.000007025 -0.000000229 -0.000010280 0.000006972 -0.000003397 -0.000006538 0.000001354 0.000001208 -0.000010792 -0.000011700 -0.000003411 0.000007958 -0.000014448 0.000007579 0.000003434 -0.000007763 0.000000207 0.000003982 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:2.8128,.18,.1601;-2.2423,1.6177,-.9589;-2.545,.87,1.1749;-3.7022,-.0285,-.5838;-3.4464,-2.3203,.397;-3.0075,-3.013,-.8962;-4.348,-1.1023,.1729;-2.1148,-4.2285,-.6382;-2.8118,.8053,-.017;-1.193,2.4984,-.4924;.063,1.7882,-.284;1.1046,1.1973,-.1337;-3.9948,-3.0307,1.0274;-2.5645,-2.0081,.9677;-2.4694,-2.2976,-1.5287;-3.8967,-3.3214,-1.4608;-4.6728,-.6912,1.1306;-5.2437,-1.3873,-.3842;-1.2053,-3.9404,-.1003;-2.6343,-4.9793,-.033;-1.8106,-4.7072,-1.5743;-3.7346,-.0537,-1.593;-1.0878,3.2405,-1.2847;-1.5099,3.0032,.4227; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization iodocarb CONF18 octanol EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8128,.18,.1601;-2.2423,1.6177,-.9589;-2.545,.87,1.1749;-3.7022,-.0285,-.5838;-3.4464,-2.3203,.397;-3.0075,-3.013,-.8962;-4.348,-1.1023,.1729;-2.1148,-4.2285,-.6382;-2.8118,.8053,-.017;-1.193,2.4984,-.4924;.063,1.7881,-.284;1.1045,1.1973,-.1337;-3.9948,-3.0307,1.0274;-2.5645,-2.0081,.9677;-2.4694,-2.2976,-1.5287;-3.8967,-3.3214,-1.4608;-4.6728,-.6912,1.1306;-5.2437,-1.3873,-.3842;-1.2053,-3.9404,-.1003;-2.6343,-4.9793,-.033;-1.8106,-4.7072,-1.5743;-3.7346,-.0537,-1.593;-1.0878,3.2405,-1.2847;-1.5099,3.0032,.4227; Optimization iodocarb CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF18/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 2.0098 1.368 1.4472 1.2231 1.4637 1.3452 1.01 1.5312 1.5319 1.0968 1.0959 1.5301 1.0961 1.0975 1.0916 1.0927 1.0952 1.0954 1.0945 1.4578 1.0907 1.0921 1.2069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.1816 121.9333 118.9572 117.236 113.8823 109.6173 109.7561 107.7449 108.8615 106.7161 112.596 109.4374 109.2336 109.2283 109.6429 106.5184 113.5286 107.9759 106.8219 110.2564 110.4662 107.5535 110.9991 111.1577 111.432 107.6208 107.7194 107.7364 123.2832 110.7057 125.9975 111.9824 104.4631 109.9385 110.6234 110.8253 108.7899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 5 6 -1 -1 -2 -2 180.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9279 178.9224 178.5865 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 5.5955 -175.6748 76.5008 -163.7379 -47.1598 -77.42 45.1457 160.5714 86.5636 -150.8707 -35.445 173.1664 -8.1461 8.9213 -172.3913 -179.7118 58.6105 -57.65 -58.9365 179.3858 63.1253 57.9653 -63.7124 -179.9729 -62.0572 176.6456 57.9033 176.126 54.8288 -63.9135 60.7564 -60.5408 -179.2831 -59.8051 59.9469 -179.8646 61.9913 -178.2568 -58.0683 178.3648 -61.8832 58.3053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00187 0.00235 0.00275 0.00345 0.00390 0.01104 0.01836 0.02739 0.03185 0.03331 0.03774 0.03786 0.03921 0.04301 0.04509 0.04552 0.04832 0.06264 0.07026 0.07296 0.07948 0.08391 0.08680 0.09887 0.10405 0.11419 0.11486 0.12035 0.12311 0.12761 0.13314 0.13787 0.15754 0.18440 0.18591 0.18774 0.19200 0.20463 0.21638 0.22038 0.23330 0.25015 0.27353 0.28920 0.30150 0.31052 0.32040 0.32113 0.32384 0.32750 0.32889 0.32995 0.33155 0.33373 0.33453 0.33728 0.33965 0.33976 0.35597 0.37735 0.45731 0.46763 0.51586 0.78383 1.04508 Angle between quadratic step and forces= 82.06 degrees. 1 2 3 0.00207930 0.00000112 0.00000000 0.00000062 0.00000001 0.00000001 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 3.79794 2.58517 2.73479 2.31131 2.76607 2.54198 1.90864 2.89357 2.89484 2.07263 2.07093 2.89140 2.07136 2.07398 2.06286 2.06483 2.06967 2.06999 2.06823 2.75484 2.06120 2.06369 2.28070 2.02775 2.12814 2.07619 2.04615 1.98762 1.91318 1.91561 1.88050 1.89999 1.86255 1.96517 1.91004 1.90649 1.90639 1.91363 1.85910 1.98145 1.88453 1.86439 1.92434 1.92800 1.87716 1.93730 1.94007 1.94486 1.87834 1.88006 1.88035 2.15170 1.93218 2.19907 1.95446 1.82323 1.91879 1.93074 1.93427 1.89874 3.14309 3.12288 3.12278 3.11692 0.09766 -3.06610 1.33519 -2.85777 -0.82309 -1.35123 0.78794 2.80250 1.51082 -2.63319 -0.61863 3.02232 -0.14218 0.15571 -3.00880 -3.13656 1.02295 -1.00618 -1.02864 3.13087 1.10174 1.01169 -1.11199 -3.14112 -1.08310 3.08305 1.01060 3.07398 0.95694 -1.11550 1.06040 -1.05664 -3.12908 -1.04380 1.04627 -3.13923 1.08195 -3.11117 -1.01348 3.11305 -1.08007 1.01762 0.00001 -0.00000 0.00002 -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00009 -0.00003 -0.00006 0.00004 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00008 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00007 -0.00000 -0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00007 -0.00003 -0.00007 0.00003 0.00003 -0.00002 0.00019 0.00014 0.00006 0.00013 -0.00108 -0.00104 0.00068 0.00073 0.00064 -0.00104 -0.00103 -0.00109 -0.00054 -0.00052 -0.00059 0.00010 0.00014 -0.00039 -0.00034 0.00004 0.00000 0.00004 0.00006 0.00002 0.00006 0.00001 -0.00003 0.00001 -0.00037 -0.00038 -0.00027 -0.00036 -0.00037 -0.00027 -0.00033 -0.00035 -0.00024 -0.00010 -0.00010 -0.00010 -0.00005 -0.00004 -0.00005 -0.00009 -0.00009 -0.00009 0.00004 -0.00002 0.00009 -0.00003 -0.00006 0.00004 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00008 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00007 -0.00000 -0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00007 -0.00003 -0.00007 0.00003 0.00003 -0.00002 0.00019 0.00014 0.00006 0.00013 -0.00108 -0.00104 0.00068 0.00073 0.00064 -0.00104 -0.00103 -0.00109 -0.00054 -0.00052 -0.00059 0.00010 0.00014 -0.00039 -0.00034 0.00004 0.00000 0.00004 0.00006 0.00002 0.00006 0.00001 -0.00003 0.00001 -0.00037 -0.00038 -0.00027 -0.00036 -0.00037 -0.00027 -0.00033 -0.00035 -0.00024 -0.00010 -0.00010 -0.00010 -0.00005 -0.00004 -0.00005 -0.00009 -0.00009 -0.00009 3.79797 2.58515 2.73488 2.31128 2.76601 2.54202 1.90864 2.89357 2.89481 2.07264 2.07095 2.89138 2.07138 2.07398 2.06287 2.06485 2.06968 2.07000 2.06824 2.75480 2.06121 2.06369 2.28071 2.02775 2.12820 2.07618 2.04623 1.98763 1.91316 1.91563 1.88053 1.90000 1.86251 1.96520 1.91007 1.90647 1.90639 1.91362 1.85906 1.98147 1.88453 1.86446 1.92434 1.92799 1.87708 1.93732 1.94008 1.94487 1.87832 1.88004 1.88033 2.15172 1.93215 2.19908 1.95454 1.82319 1.91871 1.93077 1.93429 1.89872 3.14328 3.12302 3.12284 3.11706 0.09658 -3.06714 1.33587 -2.85704 -0.82245 -1.35228 0.78691 2.80141 1.51029 -2.63371 -0.61922 3.02242 -0.14204 0.15532 -3.00914 -3.13652 1.02295 -1.00615 -1.02858 3.13089 1.10180 1.01170 -1.11202 -3.14111 -1.08348 3.08266 1.01033 3.07361 0.95657 -1.11577 1.06006 -1.05698 -3.12932 -1.04390 1.04617 -3.13933 1.08190 -3.11121 -1.01353 3.11296 -1.08015 1.01752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.011038 0.002079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.610355e-09 Grimme-D3 -0.0198786389 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.373394 0.000000 5.496507 2.281194 0.000000 6.560633 2.232080 2.288975 0.000000 6.744236 4.335462 3.405217 2.505887 0.000000 6.722119 4.693910 4.424985 3.080083 1.531213 0.000000 7.274666 3.621218 2.853828 1.463742 1.531883 2.567214 0.000000 6.659843 5.856425 5.428369 4.490280 2.546781 1.530062 3.926651 0.000000 5.661965 1.368012 1.223092 1.345160 3.216146 3.923079 2.456602 5.119689 0.000000 4.674012 1.447189 2.694303 3.562286 5.393346 5.816388 4.833338 6.791310 2.390153 0.000000 3.216331 2.408099 3.126176 4.191278 5.445976 5.731791 5.293370 6.408466 3.049815 1.457797 0.000000 2.009781 3.472666 3.890888 4.981002 5.776365 5.934404 5.925568 6.329178 3.937634 2.664578 1.206896 0.000000 7.576579 5.350220 4.164042 3.419745 1.096790 2.162231 2.138637 2.782736 4.147971 6.382069 6.434839 6.725209 0.000000 5.861265 4.118497 2.885586 2.760452 1.095888 2.163329 2.152456 2.776942 2.990988 4.931594 4.783457 4.994933 1.759362 0.000000 6.073833 3.963026 4.165112 2.749736 2.159433 1.096118 2.802381 2.155744 3.468449 5.069900 4.965365 5.189699 3.065627 2.514852 0.000000 7.739771 5.232948 5.132401 3.413189 2.157847 1.097501 2.792379 2.162077 4.504595 6.489800 6.570473 6.869668 2.507053 3.065463 1.757857 0.000000 7.598324 3.950263 2.639458 2.078562 2.167079 3.503077 1.091620 4.710067 2.649547 4.991651 5.529547 6.208299 2.437943 2.491144 3.808835 3.773034 0.000000 8.225535 4.285850 3.848205 2.064498 2.170505 2.811684 1.092660 4.234079 3.294917 5.614101 6.184982 6.858808 2.500634 3.064515 3.136153 2.591253 1.762103 0.000000 5.761179 5.718914 5.153738 4.665960 2.809712 2.177529 4.243371 1.095224 5.010978 6.450742 5.870194 5.633236 3.143345 2.592629 2.517384 3.078572 4.908761 4.786218 0.000000 7.505103 6.673211 5.973358 5.094479 2.813292 2.179643 4.243871 1.095392 5.787360 7.629140 7.289492 7.220797 2.602384 3.135964 3.075063 2.526029 4.888460 4.453653 1.767975 0.000000 6.947564 6.369397 6.261136 5.142816 3.501245 2.182363 4.741966 1.094460 5.815051 7.312423 6.882168 6.740656 3.788148 3.783492 2.498442 2.506941 5.624624 4.921806 1.768335 1.768662 0.000000 6.782027 2.328626 3.151078 1.010011 3.029922 3.125925 2.143411 4.578691 2.018204 3.766185 4.418955 5.206899 3.974519 3.427202 2.576779 3.274393 2.950372 2.348842 4.871565 5.282585 5.035537 0.000000 5.164170 2.018059 3.713834 4.244204 6.270066 6.553049 5.622577 7.566982 3.241818 1.090743 2.105948 3.210277 7.288710 5.899289 5.713012 7.140003 5.843345 6.284817 7.278943 8.457183 7.985731 4.237026 0.000000 5.169616 2.089215 2.487567 3.874375 5.664846 6.338513 4.997204 7.334132 2.592094 1.092056 2.109438 3.225883 6.553556 5.149983 5.729439 7.017478 4.914666 5.819667 6.969993 8.074190 7.970462 4.284477 1.774723 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:-3.1077,.5857,.0729;1.3943,-2.2028,-.8378;1.7812,-1.5917,1.3257;3.2349,-1.0368,-.3531;3.5796,1.2246,.67;3.4212,2.0256,-.6254;4.1146,-.1954,.4596;2.8922,3.4403,-.3808;2.1179,-1.5926,.1498;.1172,-2.7579,-.4436;-.8987,-1.7256,-.2783;-1.7396,-.8675,-.1637;4.271,1.746,1.3431;2.6167,1.167,1.19;2.7384,1.4965,-1.3002;4.3896,2.0775,-1.1391;4.2603,-.6907,1.4214;5.0824,-.1679,-.0468;1.9114,3.4139,.1058;3.5685,4.0088,.2667;2.7841,3.9945,-1.3184;3.3262,-1.0116,-1.3587;-.1496,-3.4326,-1.258;.2314,-3.3406,.4729; 0.7199765 0.2172128 0.1754135 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 -528.791230601443 -528.791230601 1 5.183859843361e+02 -2.533565867195e+03 8.341974973471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 7412 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1370824751. 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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= 1.17D+02 3.38D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.66D-14 1.33D-09 XBig12= 1.52D+01 7.41D-01. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 2.07D-01 6.62D-02. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 7.27D-04 3.89D-03. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.59D-06 1.32D-04. 55 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.21D-09 3.70D-06. 14 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 2.64D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 3.38D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.500 -28.786 178.524 -6.983 5.750 139.292 195.286 -37.930 184.833 -12.176 8.331 151.990 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4641.600S 2022-12-15T12:11:57.000 -19.17194 -19.10686 -14.34084 -10.32667 -10.25364 -10.20322 -10.20201 -10.18322 -10.15938 -10.15878 -10.15066 -1.11557 -1.02495 -0.93645 -0.80268 -0.78805 -0.75177 -0.72187 -0.69023 -0.64367 -0.60277 -0.57189 -0.56737 -0.51758 -0.50205 -0.47162 -0.46123 -0.45399 -0.43938 -0.43845 -0.41939 -0.41782 -0.38711 -0.38133 -0.36211 -0.34476 -0.33381 -0.32786 -0.32650 -0.32569 -0.31926 -0.29850 -0.26636 -0.25847 -0.25284 -0.03027 0.00024 0.01038 0.01994 0.02176 0.02435 0.03067 0.03480 0.03856 0.04758 0.05518 0.05705 0.06135 0.06915 0.07466 0.07657 0.08365 0.08902 0.09455 0.10265 0.10650 0.11213 0.11345 0.12236 0.13237 0.13786 0.14744 0.14931 0.15445 0.16095 0.16617 0.17133 0.17619 0.17858 0.18498 0.18914 0.19476 0.19891 0.20556 0.20874 0.21202 0.21912 0.22115 0.23084 0.23814 0.24140 0.24565 0.25080 0.25256 0.26213 0.26957 0.27400 0.28081 0.29156 0.29616 0.29912 0.30263 0.30628 0.31723 0.32384 0.34013 0.34766 0.35928 0.36631 0.37747 0.40045 0.40440 0.41424 0.42360 0.43173 0.44083 0.46297 0.47719 0.48698 0.49300 0.50899 0.52480 0.52983 0.53901 0.55379 0.56093 0.56655 0.57335 0.57802 0.59349 0.59989 0.61967 0.63683 0.63911 0.64406 0.65792 0.66669 0.66900 0.68106 0.68174 0.69241 0.69870 0.71062 0.71797 0.71911 0.73023 0.74194 0.74461 0.76223 0.76840 0.77590 0.78671 0.83163 0.86615 0.87398 0.87711 0.90710 0.90829 0.95549 0.97058 0.99275 0.99926 1.02110 1.03667 1.04481 1.06080 1.08578 1.11443 1.14110 1.15973 1.17731 1.18730 1.19257 1.21264 1.24526 1.26316 1.27481 1.27946 1.28998 1.32522 1.33936 1.34952 1.37280 1.39309 1.40228 1.43511 1.46353 1.47095 1.49397 1.52353 1.54997 1.55360 1.55972 1.56763 1.57396 1.59213 1.60144 1.61295 1.64139 1.65101 1.66492 1.67201 1.68163 1.68514 1.70702 1.71354 1.73747 1.73839 1.74903 1.76753 1.78113 1.78535 1.80831 1.82639 1.83327 1.85446 1.87627 1.91107 1.91924 1.94036 1.94909 1.97860 2.02678 2.04958 2.05688 2.09427 2.11428 2.13620 2.16933 2.20678 2.22018 2.23989 2.28399 2.30525 2.33580 2.35146 2.36151 2.38701 2.39782 2.43321 2.46529 2.47529 2.51593 2.53421 2.53815 2.56149 2.57067 2.58864 2.60489 2.62169 2.63288 2.64362 2.65179 2.68678 2.71170 2.72373 2.73369 2.74252 2.75200 2.76940 2.77752 2.78822 2.79119 2.82426 2.84978 2.86149 2.88058 2.90707 2.91251 2.92831 2.94816 2.95327 2.96875 2.99738 3.03209 3.06055 3.06946 3.07342 3.18376 3.21496 3.24930 3.34609 3.36543 3.39425 3.41276 3.47788 3.59671 3.64005 3.79359 3.80894 3.81856 3.82511 3.85453 3.85950 3.88178 3.88925 3.96519 4.07039 4.09419 4.12135 4.21788 4.35658 4.81923 4.91686 5.03302 5.08830 5.21754 5.39281 5.69148 5.85206 12.00319 23.35000 23.82391 23.86794 23.87119 23.89645 23.92436 23.97915 24.87519 35.60822 49.90275 50.01710 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 0.458715 -0.148679 -0.446218 -0.317679 -0.080679 -0.156370 -0.333981 -0.622175 0.180871 -0.172510 1.861967 -2.358876 0.148444 0.159915 0.144308 0.140743 0.185976 0.172909 0.143811 0.142390 0.144553 0.320972 0.211405 0.220189 -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 0.458715 -0.148679 -0.446218 0.003293 0.227680 0.128682 0.024905 -0.191422 0.180871 0.259083 1.861967 -2.358876 0.00000 4.01285199e-01 5.63197949e-01 -1.11764061e+00 1.91499579e+02 -2.87861388e+01 1.78524096e+02 -6.98260953e+00 5.75045516e+00 1.39291518e+02 -6.4403 -2.0435 -0.0003 0.0007 0.0008 7.2562 11.0091 27.7072 41.1272 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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0.234822e+01 0.370740 0.853660 7 0.211744e+01 0.325812 0.750209 8 0.189452e+01 0.277500 0.638967 9 0.156816e+01 0.195391 0.449905 10 0.147948e+01 0.170110 0.391692 11 0.142407e+01 0.153531 0.353518 12 0.135406e+01 0.131638 0.303108 13 0.129539e+01 0.112401 0.258812 14 0.128087e+01 0.107506 0.247543 15 0.122742e+01 0.088994 0.204915 16 0.119962e+01 0.079045 0.182007 17 0.112440e+01 0.050920 0.117248 18 0.111414e+01 0.046941 0.108086 19 0.108135e+01 0.033968 0.078214 20 0.105382e+01 0.022768 0.052426 0.100000e+01 0.000000 0.000000 0.185133e+09 8.267484 19.036585 0.524004e+07 6.719335 15.471840 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0200 1.4315 -2.8408 3.3406 -66.6184 -81.4046 -91.3781 -0.3828 -6.3865 5.1509 13.1820 -1.6042 -11.5777 -0.3828 -6.3865 5.1509 -161.3931 1.9922 -5.7044 -84.5937 42.6050 -6.5662 -67.2755 16.3160 -6.1670 5.4746 -3660.1765 -1670.2119 -314.1947 -229.3139 -61.1357 -164.9814 26.6754 -41.5341 21.4980 -977.2720 -728.9799 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -528.7912306 9.895E-10 9.581E-6 0.1920829 0.2064283 -528.5848023 -528.5838581 -528.6458154 8.5056626,-0.3734309,-8.1322317,2.6773965,6.5207147,-2.0191344 C01 [X(C8H12I1N1O2)] -0.172969 -0.6255507 -1.1428518 0.1181528 0.06329 -0.0169224 0.1043824 0.2270885 0.0084987 -0.0399031 0.0168829 0.2699218 -1.4743091 -0.5443363 0.1436974 -0.9678297 -1.2396173 0.308326 0.3654152 0.4731449 -0.925266 -0.8067387 -0.2214253 -0.2093904 -0.2735779 -0.7742093 -0.0441909 -0.196153 -0.2413503 -1.6969194 -1.2365187 -0.615609 -0.3126783 -0.4784705 -1.1743887 -0.1026006 -0.2607289 -0.1888594 -0.6745135 0.0532313 0.0877608 -0.0360689 0.0547269 0.0183299 0.0078388 0.0369932 0.0346181 0.1244809 0.1950004 0.0641391 0.0193995 0.0719232 0.1247848 0.0141983 0.0362605 0.0172194 0.1283524 0.505735 0.2463462 0.0055048 0.1326541 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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:2.8128,.18,.1601;-2.2423,1.6177,-.9589;-2.545,.87,1.1749;-3.7022,-.0285,-.5838;-3.4464,-2.3203,.397;-3.0075,-3.013,-.8962;-4.348,-1.1023,.1729;-2.1148,-4.2285,-.6382;-2.8118,.8053,-.017;-1.193,2.4984,-.4924;.063,1.7882,-.284;1.1046,1.1973,-.1337;-3.9948,-3.0307,1.0274;-2.5645,-2.0081,.9677;-2.4694,-2.2976,-1.5287;-3.8967,-3.3214,-1.4608;-4.6728,-.6912,1.1306;-5.2437,-1.3873,-.3842;-1.2053,-3.9404,-.1003;-2.6343,-4.9793,-.033;-1.8106,-4.7072,-1.5743;-3.7346,-.0537,-1.593;-1.0878,3.2405,-1.2847;-1.5099,3.0032,.4227; Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8128,.18,.1601;-2.2423,1.6177,-.9589;-2.545,.87,1.1749;-3.7022,-.0285,-.5838;-3.4464,-2.3203,.397;-3.0075,-3.013,-.8962;-4.348,-1.1023,.1729;-2.1148,-4.2285,-.6382;-2.8118,.8053,-.017;-1.193,2.4984,-.4924;.063,1.7881,-.284;1.1045,1.1973,-.1337;-3.9948,-3.0307,1.0274;-2.5645,-2.0081,.9677;-2.4694,-2.2976,-1.5287;-3.8967,-3.3214,-1.4608;-4.6728,-.6912,1.1306;-5.2437,-1.3873,-.3842;-1.2053,-3.9404,-.1003;-2.6343,-4.9793,-.033;-1.8106,-4.7072,-1.5743;-3.7346,-.0537,-1.593;-1.0878,3.2405,-1.2847;-1.5099,3.0032,.4227; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF18/ #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iodocarb CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0198786389 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.373394 0.000000 5.496507 2.281194 0.000000 6.560633 2.232080 2.288975 0.000000 6.744236 4.335462 3.405217 2.505887 0.000000 6.722119 4.693910 4.424985 3.080083 1.531213 0.000000 7.274666 3.621218 2.853828 1.463742 1.531883 2.567214 0.000000 6.659843 5.856425 5.428369 4.490280 2.546781 1.530062 3.926651 0.000000 5.661965 1.368012 1.223092 1.345160 3.216146 3.923079 2.456602 5.119689 0.000000 4.674012 1.447189 2.694303 3.562286 5.393346 5.816388 4.833338 6.791310 2.390153 0.000000 3.216331 2.408099 3.126176 4.191278 5.445976 5.731791 5.293370 6.408466 3.049815 1.457797 0.000000 2.009781 3.472666 3.890888 4.981002 5.776365 5.934404 5.925568 6.329178 3.937634 2.664578 1.206896 0.000000 7.576579 5.350220 4.164042 3.419745 1.096790 2.162231 2.138637 2.782736 4.147971 6.382069 6.434839 6.725209 0.000000 5.861265 4.118497 2.885586 2.760452 1.095888 2.163329 2.152456 2.776942 2.990988 4.931594 4.783457 4.994933 1.759362 0.000000 6.073833 3.963026 4.165112 2.749736 2.159433 1.096118 2.802381 2.155744 3.468449 5.069900 4.965365 5.189699 3.065627 2.514852 0.000000 7.739771 5.232948 5.132401 3.413189 2.157847 1.097501 2.792379 2.162077 4.504595 6.489800 6.570473 6.869668 2.507053 3.065463 1.757857 0.000000 7.598324 3.950263 2.639458 2.078562 2.167079 3.503077 1.091620 4.710067 2.649547 4.991651 5.529547 6.208299 2.437943 2.491144 3.808835 3.773034 0.000000 8.225535 4.285850 3.848205 2.064498 2.170505 2.811684 1.092660 4.234079 3.294917 5.614101 6.184982 6.858808 2.500634 3.064515 3.136153 2.591253 1.762103 0.000000 5.761179 5.718914 5.153738 4.665960 2.809712 2.177529 4.243371 1.095224 5.010978 6.450742 5.870194 5.633236 3.143345 2.592629 2.517384 3.078572 4.908761 4.786218 0.000000 7.505103 6.673211 5.973358 5.094479 2.813292 2.179643 4.243871 1.095392 5.787360 7.629140 7.289492 7.220797 2.602384 3.135964 3.075063 2.526029 4.888460 4.453653 1.767975 0.000000 6.947564 6.369397 6.261136 5.142816 3.501245 2.182363 4.741966 1.094460 5.815051 7.312423 6.882168 6.740656 3.788148 3.783492 2.498442 2.506941 5.624624 4.921806 1.768335 1.768662 0.000000 6.782027 2.328626 3.151078 1.010011 3.029922 3.125925 2.143411 4.578691 2.018204 3.766185 4.418955 5.206899 3.974519 3.427202 2.576779 3.274393 2.950372 2.348842 4.871565 5.282585 5.035537 0.000000 5.164170 2.018059 3.713834 4.244204 6.270066 6.553049 5.622577 7.566982 3.241818 1.090743 2.105948 3.210277 7.288710 5.899289 5.713012 7.140003 5.843345 6.284817 7.278943 8.457183 7.985731 4.237026 0.000000 5.169616 2.089215 2.487567 3.874375 5.664846 6.338513 4.997204 7.334132 2.592094 1.092056 2.109438 3.225883 6.553556 5.149983 5.729439 7.017478 4.914666 5.819667 6.969993 8.074190 7.970462 4.284477 1.774723 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:-3.1077,.5857,.0729;1.3943,-2.2028,-.8378;1.7812,-1.5917,1.3257;3.2349,-1.0368,-.3531;3.5796,1.2246,.67;3.4212,2.0256,-.6254;4.1146,-.1954,.4596;2.8922,3.4403,-.3808;2.1179,-1.5926,.1498;.1172,-2.7579,-.4436;-.8987,-1.7256,-.2783;-1.7396,-.8675,-.1637;4.271,1.746,1.3431;2.6167,1.167,1.19;2.7384,1.4965,-1.3002;4.3896,2.0775,-1.1391;4.2603,-.6907,1.4214;5.0824,-.1679,-.0468;1.9114,3.4139,.1058;3.5685,4.0088,.2667;2.7841,3.9945,-1.3184;3.3262,-1.0116,-1.3587;-.1496,-3.4326,-1.258;.2314,-3.3406,.4729; 0.7199765 0.2172128 0.1754135 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 -528.791230601458 -528.791230601 1 5.183859839921e+02 -2.533565866901e+03 8.341974973975e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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. PT82.800S 2022-12-15T12:12:09.000 -19.17194 -19.10686 -14.34084 -10.32667 -10.25364 -10.20322 -10.20201 -10.18322 -10.15938 -10.15878 -10.15066 -1.11557 -1.02495 -0.93645 -0.80268 -0.78805 -0.75177 -0.72187 -0.69023 -0.64367 -0.60277 -0.57189 -0.56737 -0.51758 -0.50205 -0.47162 -0.46123 -0.45399 -0.43938 -0.43845 -0.41939 -0.41782 -0.38711 -0.38133 -0.36211 -0.34476 -0.33381 -0.32786 -0.32650 -0.32569 -0.31926 -0.29850 -0.26636 -0.25847 -0.25284 -0.03027 0.00024 0.01038 0.01994 0.02176 0.02435 0.03067 0.03480 0.03856 0.04758 0.05518 0.05705 0.06135 0.06915 0.07466 0.07657 0.08365 0.08902 0.09455 0.10265 0.10650 0.11213 0.11345 0.12236 0.13237 0.13786 0.14744 0.14931 0.15445 0.16095 0.16617 0.17133 0.17619 0.17858 0.18498 0.18914 0.19476 0.19891 0.20556 0.20874 0.21202 0.21912 0.22115 0.23084 0.23814 0.24140 0.24565 0.25080 0.25256 0.26213 0.26957 0.27400 0.28081 0.29156 0.29616 0.29912 0.30263 0.30628 0.31723 0.32384 0.34013 0.34766 0.35928 0.36631 0.37747 0.40045 0.40440 0.41424 0.42360 0.43173 0.44083 0.46297 0.47719 0.48698 0.49300 0.50899 0.52480 0.52983 0.53901 0.55379 0.56093 0.56655 0.57335 0.57802 0.59349 0.59989 0.61967 0.63683 0.63911 0.64406 0.65792 0.66669 0.66900 0.68106 0.68174 0.69241 0.69870 0.71062 0.71797 0.71911 0.73023 0.74194 0.74461 0.76223 0.76840 0.77590 0.78671 0.83163 0.86615 0.87398 0.87711 0.90710 0.90829 0.95549 0.97058 0.99275 0.99926 1.02110 1.03667 1.04481 1.06080 1.08578 1.11443 1.14110 1.15973 1.17731 1.18730 1.19257 1.21264 1.24526 1.26316 1.27481 1.27946 1.28998 1.32522 1.33936 1.34952 1.37280 1.39309 1.40228 1.43511 1.46353 1.47095 1.49397 1.52353 1.54997 1.55360 1.55972 1.56763 1.57396 1.59213 1.60144 1.61295 1.64139 1.65101 1.66492 1.67201 1.68163 1.68514 1.70702 1.71354 1.73747 1.73839 1.74903 1.76753 1.78113 1.78535 1.80831 1.82639 1.83327 1.85446 1.87627 1.91107 1.91924 1.94036 1.94909 1.97860 2.02678 2.04958 2.05688 2.09427 2.11428 2.13620 2.16933 2.20678 2.22018 2.23989 2.28399 2.30525 2.33580 2.35146 2.36151 2.38701 2.39782 2.43321 2.46529 2.47529 2.51593 2.53421 2.53815 2.56149 2.57067 2.58864 2.60489 2.62169 2.63288 2.64362 2.65179 2.68678 2.71170 2.72373 2.73369 2.74252 2.75200 2.76940 2.77752 2.78822 2.79119 2.82426 2.84978 2.86149 2.88058 2.90707 2.91251 2.92831 2.94816 2.95327 2.96875 2.99738 3.03209 3.06055 3.06946 3.07342 3.18376 3.21496 3.24930 3.34609 3.36543 3.39425 3.41276 3.47788 3.59671 3.64005 3.79359 3.80894 3.81856 3.82511 3.85453 3.85950 3.88178 3.88925 3.96519 4.07039 4.09419 4.12135 4.21788 4.35658 4.81923 4.91686 5.03302 5.08830 5.21754 5.39281 5.69148 5.85206 12.00319 23.35000 23.82391 23.86794 23.87119 23.89645 23.92436 23.97915 24.87519 35.60822 49.90275 50.01710 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 0.458715 -0.148679 -0.446218 -0.317679 -0.080679 -0.156370 -0.333981 -0.622175 0.180871 -0.172510 1.861967 -2.358876 0.148444 0.159915 0.144308 0.140743 0.185976 0.172909 0.143811 0.142390 0.144553 0.320972 0.211405 0.220189 -0.00000 1.0200 1.4315 -2.8408 3.3406 -66.6184 -81.4046 -91.3781 -0.3827 -6.3865 5.1509 13.1820 -1.6042 -11.5777 -0.3827 -6.3865 5.1509 -161.3931 1.9922 -5.7044 -84.5937 42.6050 -6.5662 -67.2755 16.3160 -6.1670 5.4746 -3660.1765 -1670.2119 -314.1947 -229.3139 -61.1357 -164.9814 26.6754 -41.5341 21.4980 -977.2720 -728.9799 -348.0403 27.4937 -8.5195 -43.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-12-15T00:00:00.000 0 Wavefunction iodocarb CONF18octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7912306 RMSD=2.835e-09 Dipole=-0.1729689,-0.6255507,-1.1428517 Quadrupole=8.5056617,-0.3734305,-8.1322312,2.6773964,6.520714,-2.0191343 PG=C01 [X(C8H12I1N1O2)] 0 2.8127575918 0.1800181052 0.1601242464 0 -2.242347899 1.6177281328 -0.9589228621 0 -2.5450232491 0.8699796302 1.1748784576 0 -3.7022241491 -0.0285475731 -0.583798121 0 -3.4463983736 -2.3202993391 0.3969657063 0 -3.0075480377 -3.0129657221 -0.8961840169 0 -4.347992848 -1.1022662576 0.172938512 0 -2.1148091007 -4.2285199576 -0.6382424839 0 -2.8117846156 0.8053175305 -0.0170158862 0 -1.1929850156 2.4983549173 -0.492351633 0 0.0629529923 1.7881500561 -0.2840253839 0 1.1045502695 1.1973156661 -0.1337364216 0 -3.9948487762 -3.0307256643 1.0273974978 0 -2.5644637195 -2.0080900421 0.9676549081 0 -2.4693884436 -2.2975510976 -1.5286726922 0 -3.8966886671 -3.3214022863 -1.4608117918 0 -4.6728014554 -0.6912195094 1.1306304209 0 -5.2437196966 -1.3872556977 -0.3841610992 0 -1.2053408662 -3.9404492784 -0.1002854836 0 -2.6343261113 -4.9792986357 -0.0330003638 0 -1.8106493266 -4.7071552668 -1.5743177075 0 -3.7346009997 -0.0536949681 -1.5929769129 0 -1.0878074627 3.2405197829 -1.2847204357 0 -1.5099185197 3.0032209718 0.422661352 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP TD-FC Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8128,.18,.1601;-2.2423,1.6177,-.9589;-2.545,.87,1.1749;-3.7022,-.0285,-.5838;-3.4464,-2.3203,.397;-3.0075,-3.013,-.8962;-4.348,-1.1023,.1729;-2.1148,-4.2285,-.6382;-2.8118,.8053,-.017;-1.193,2.4984,-.4924;.063,1.7881,-.284;1.1045,1.1973,-.1337;-3.9948,-3.0307,1.0274;-2.5645,-2.0081,.9677;-2.4694,-2.2976,-1.5287;-3.8967,-3.3214,-1.4608;-4.6728,-.6912,1.1306;-5.2437,-1.3873,-.3842;-1.2053,-3.9404,-.1003;-2.6343,-4.9793,-.033;-1.8106,-4.7072,-1.5743;-3.7346,-.0537,-1.593;-1.0878,3.2405,-1.2847;-1.5099,3.0032,.4227; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF18/ #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=1,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum iodocarb CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0198786389 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.373394 0.000000 5.496507 2.281194 0.000000 6.560633 2.232080 2.288975 0.000000 6.744236 4.335462 3.405217 2.505887 0.000000 6.722119 4.693910 4.424985 3.080083 1.531213 0.000000 7.274666 3.621218 2.853828 1.463742 1.531883 2.567214 0.000000 6.659843 5.856425 5.428369 4.490280 2.546781 1.530062 3.926651 0.000000 5.661965 1.368012 1.223092 1.345160 3.216146 3.923079 2.456602 5.119689 0.000000 4.674012 1.447189 2.694303 3.562286 5.393346 5.816388 4.833338 6.791310 2.390153 0.000000 3.216331 2.408099 3.126176 4.191278 5.445976 5.731791 5.293370 6.408466 3.049815 1.457797 0.000000 2.009781 3.472666 3.890888 4.981002 5.776365 5.934404 5.925568 6.329178 3.937634 2.664578 1.206896 0.000000 7.576579 5.350220 4.164042 3.419745 1.096790 2.162231 2.138637 2.782736 4.147971 6.382069 6.434839 6.725209 0.000000 5.861265 4.118497 2.885586 2.760452 1.095888 2.163329 2.152456 2.776942 2.990988 4.931594 4.783457 4.994933 1.759362 0.000000 6.073833 3.963026 4.165112 2.749736 2.159433 1.096118 2.802381 2.155744 3.468449 5.069900 4.965365 5.189699 3.065627 2.514852 0.000000 7.739771 5.232948 5.132401 3.413189 2.157847 1.097501 2.792379 2.162077 4.504595 6.489800 6.570473 6.869668 2.507053 3.065463 1.757857 0.000000 7.598324 3.950263 2.639458 2.078562 2.167079 3.503077 1.091620 4.710067 2.649547 4.991651 5.529547 6.208299 2.437943 2.491144 3.808835 3.773034 0.000000 8.225535 4.285850 3.848205 2.064498 2.170505 2.811684 1.092660 4.234079 3.294917 5.614101 6.184982 6.858808 2.500634 3.064515 3.136153 2.591253 1.762103 0.000000 5.761179 5.718914 5.153738 4.665960 2.809712 2.177529 4.243371 1.095224 5.010978 6.450742 5.870194 5.633236 3.143345 2.592629 2.517384 3.078572 4.908761 4.786218 0.000000 7.505103 6.673211 5.973358 5.094479 2.813292 2.179643 4.243871 1.095392 5.787360 7.629140 7.289492 7.220797 2.602384 3.135964 3.075063 2.526029 4.888460 4.453653 1.767975 0.000000 6.947564 6.369397 6.261136 5.142816 3.501245 2.182363 4.741966 1.094460 5.815051 7.312423 6.882168 6.740656 3.788148 3.783492 2.498442 2.506941 5.624624 4.921806 1.768335 1.768662 0.000000 6.782027 2.328626 3.151078 1.010011 3.029922 3.125925 2.143411 4.578691 2.018204 3.766185 4.418955 5.206899 3.974519 3.427202 2.576779 3.274393 2.950372 2.348842 4.871565 5.282585 5.035537 0.000000 5.164170 2.018059 3.713834 4.244204 6.270066 6.553049 5.622577 7.566982 3.241818 1.090743 2.105948 3.210277 7.288710 5.899289 5.713012 7.140003 5.843345 6.284817 7.278943 8.457183 7.985731 4.237026 0.000000 5.169616 2.089215 2.487567 3.874375 5.664846 6.338513 4.997204 7.334132 2.592094 1.092056 2.109438 3.225883 6.553556 5.149983 5.729439 7.017478 4.914666 5.819667 6.969993 8.074190 7.970462 4.284477 1.774723 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:-3.1077,.5857,.0729;1.3943,-2.2028,-.8378;1.7812,-1.5917,1.3257;3.2349,-1.0368,-.3531;3.5796,1.2246,.67;3.4212,2.0256,-.6254;4.1146,-.1954,.4596;2.8922,3.4403,-.3808;2.1179,-1.5926,.1498;.1172,-2.7579,-.4436;-.8987,-1.7256,-.2783;-1.7396,-.8675,-.1637;4.271,1.746,1.3431;2.6167,1.167,1.19;2.7384,1.4965,-1.3002;4.3896,2.0775,-1.1391;4.2603,-.6907,1.4214;5.0824,-.1679,-.0468;1.9114,3.4139,.1058;3.5685,4.0088,.2667;2.7841,3.9945,-1.3184;3.3262,-1.0116,-1.3587;-.1496,-3.4326,-1.258;.2314,-3.3406,.4729; 0.7199765 0.2172128 0.1754135 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 -528.791230601459 -528.791230601 1 5.183859839921e+02 -2.533565866901e+03 8.341974973975e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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 4.9550 250.22 0.0032 0.000 45 46 0.70187 -528.609137285 2 Singlet-A 5.1072 242.76 0.0045 0.000 43 46 -0.13253 44 46 0.69266 3 Singlet-A 5.7132 217.01 0.0003 0.000 45 47 0.56401 45 48 -0.35960 45 50 0.12011 4 Singlet-A 5.9274 209.17 0.0023 0.000 43 46 0.69110 44 46 0.12917 5 Singlet-A 6.1371 202.02 0.0698 0.000 44 47 0.54730 44 48 -0.22757 45 51 -0.12226 45 52 -0.12376 45 53 0.25326 6 Singlet-A 6.2618 198.00 0.0069 0.000 45 47 0.34488 45 48 0.54313 45 49 -0.24519 7 Singlet-A 6.3952 193.87 0.0020 0.000 43 47 0.53311 44 47 0.22731 44 48 0.32058 44 49 -0.10614 8 Singlet-A 6.4411 192.49 0.0122 0.000 43 47 -0.40903 44 47 0.20523 44 48 0.45230 44 49 -0.22014 9 Singlet-A 6.6011 187.82 0.0003 0.000 44 49 0.14416 44 51 -0.27244 44 52 -0.26326 44 53 0.49215 44 55 0.11308 44 56 -0.13954 10 Singlet-A 6.6891 185.35 0.0005 0.000 37 46 -0.10048 38 46 0.14243 42 46 0.67389 PT2464.100S 2022-12-15T12:17:20.000 -19.17194 -19.10686 -14.34084 -10.32667 -10.25364 -10.20322 -10.20201 -10.18322 -10.15938 -10.15878 -10.15066 -1.11557 -1.02495 -0.93645 -0.80268 -0.78805 -0.75177 -0.72187 -0.69023 -0.64367 -0.60277 -0.57189 -0.56737 -0.51758 -0.50205 -0.47162 -0.46123 -0.45399 -0.43938 -0.43845 -0.41939 -0.41782 -0.38711 -0.38133 -0.36211 -0.34476 -0.33381 -0.32786 -0.32650 -0.32569 -0.31926 -0.29850 -0.26636 -0.25847 -0.25284 -0.03027 0.00024 0.01038 0.01994 0.02176 0.02435 0.03067 0.03480 0.03856 0.04758 0.05518 0.05705 0.06135 0.06915 0.07466 0.07657 0.08365 0.08902 0.09455 0.10265 0.10650 0.11213 0.11345 0.12236 0.13237 0.13786 0.14744 0.14931 0.15445 0.16095 0.16617 0.17133 0.17619 0.17858 0.18498 0.18914 0.19476 0.19891 0.20556 0.20874 0.21202 0.21912 0.22115 0.23084 0.23814 0.24140 0.24565 0.25080 0.25256 0.26213 0.26957 0.27400 0.28081 0.29156 0.29616 0.29912 0.30263 0.30628 0.31723 0.32384 0.34013 0.34766 0.35928 0.36631 0.37747 0.40045 0.40440 0.41424 0.42360 0.43173 0.44083 0.46297 0.47719 0.48698 0.49300 0.50899 0.52480 0.52983 0.53901 0.55379 0.56093 0.56655 0.57335 0.57802 0.59349 0.59989 0.61967 0.63683 0.63911 0.64406 0.65792 0.66669 0.66900 0.68106 0.68174 0.69241 0.69870 0.71062 0.71797 0.71911 0.73023 0.74194 0.74461 0.76223 0.76840 0.77590 0.78671 0.83163 0.86615 0.87398 0.87711 0.90710 0.90829 0.95549 0.97058 0.99275 0.99926 1.02110 1.03667 1.04481 1.06080 1.08578 1.11443 1.14110 1.15973 1.17731 1.18730 1.19257 1.21264 1.24526 1.26316 1.27481 1.27946 1.28998 1.32522 1.33936 1.34952 1.37280 1.39309 1.40228 1.43511 1.46353 1.47095 1.49397 1.52353 1.54997 1.55360 1.55972 1.56763 1.57396 1.59213 1.60144 1.61295 1.64139 1.65101 1.66492 1.67201 1.68163 1.68514 1.70702 1.71354 1.73747 1.73839 1.74903 1.76753 1.78113 1.78535 1.80831 1.82639 1.83327 1.85446 1.87627 1.91107 1.91924 1.94036 1.94909 1.97860 2.02678 2.04958 2.05688 2.09427 2.11428 2.13620 2.16933 2.20678 2.22018 2.23989 2.28399 2.30525 2.33580 2.35146 2.36151 2.38701 2.39782 2.43321 2.46529 2.47529 2.51593 2.53421 2.53815 2.56149 2.57067 2.58864 2.60489 2.62169 2.63288 2.64362 2.65179 2.68678 2.71170 2.72373 2.73369 2.74252 2.75200 2.76940 2.77752 2.78822 2.79119 2.82426 2.84978 2.86149 2.88058 2.90707 2.91251 2.92831 2.94816 2.95327 2.96875 2.99738 3.03209 3.06055 3.06946 3.07342 3.18376 3.21496 3.24930 3.34609 3.36543 3.39425 3.41276 3.47788 3.59671 3.64005 3.79359 3.80894 3.81856 3.82511 3.85453 3.85950 3.88178 3.88925 3.96519 4.07039 4.09419 4.12135 4.21788 4.35658 4.81923 4.91686 5.03302 5.08830 5.21754 5.39281 5.69148 5.85206 12.00319 23.35000 23.82391 23.86794 23.87119 23.89645 23.92436 23.97915 24.87519 35.60822 49.90275 50.01710 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 0.458715 -0.148679 -0.446218 -0.317679 -0.080679 -0.156370 -0.333981 -0.622175 0.180871 -0.172510 1.861967 -2.358876 0.148444 0.159915 0.144308 0.140743 0.185976 0.172909 0.143811 0.142390 0.144553 0.320972 0.211405 0.220189 -0.00000 1.0200 1.4315 -2.8408 3.3406 -66.6184 -81.4046 -91.3781 -0.3827 -6.3865 5.1509 13.1820 -1.6042 -11.5777 -0.3827 -6.3865 5.1509 -161.3931 1.9922 -5.7044 -84.5937 42.6050 -6.5662 -67.2755 16.3160 -6.1670 5.4746 -3660.1765 -1670.2119 -314.1947 -229.3139 -61.1357 -164.9814 26.6754 -41.5341 21.4980 -977.2720 -728.9799 -348.0403 27.4937 -8.5195 -43.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum iodocarb CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7912306 RMSD=2.715e-09 PG=C01 [X(C8H12I1N1O2)] 0 2.8127575918 0.1800181052 0.1601242464 0 -2.242347899 1.6177281328 -0.9589228621 0 -2.5450232491 0.8699796302 1.1748784576 0 -3.7022241491 -0.0285475731 -0.583798121 0 -3.4463983736 -2.3202993391 0.3969657063 0 -3.0075480377 -3.0129657221 -0.8961840169 0 -4.347992848 -1.1022662576 0.172938512 0 -2.1148091007 -4.2285199576 -0.6382424839 0 -2.8117846156 0.8053175305 -0.0170158862 0 -1.1929850156 2.4983549173 -0.492351633 0 0.0629529923 1.7881500561 -0.2840253839 0 1.1045502695 1.1973156661 -0.1337364216 0 -3.9948487762 -3.0307256643 1.0273974978 0 -2.5644637195 -2.0080900421 0.9676549081 0 -2.4693884436 -2.2975510976 -1.5286726922 0 -3.8966886671 -3.3214022863 -1.4608117918 0 -4.6728014554 -0.6912195094 1.1306304209 0 -5.2437196966 -1.3872556977 -0.3841610992 0 -1.2053408662 -3.9404492784 -0.1002854836 0 -2.6343261113 -4.9792986357 -0.0330003638 0 -1.8106493266 -4.7071552668 -1.5743177075 0 -3.7346009997 -0.0536949681 -1.5929769129 0 -1.0878074627 3.2405197829 -1.2847204357 0 -1.5099185197 3.0032209718 0.422661352 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8128,.18,.1601;-2.2423,1.6177,-.9589;-2.545,.87,1.1749;-3.7022,-.0285,-.5838;-3.4464,-2.3203,.397;-3.0075,-3.013,-.8962;-4.348,-1.1023,.1729;-2.1148,-4.2285,-.6382;-2.8118,.8053,-.017;-1.193,2.4984,-.4924;.063,1.7881,-.284;1.1045,1.1973,-.1337;-3.9948,-3.0307,1.0274;-2.5645,-2.0081,.9677;-2.4694,-2.2976,-1.5287;-3.8967,-3.3214,-1.4608;-4.6728,-.6912,1.1306;-5.2437,-1.3873,-.3842;-1.2053,-3.9404,-.1003;-2.6343,-4.9793,-.033;-1.8106,-4.7072,-1.5743;-3.7346,-.0537,-1.593;-1.0878,3.2405,-1.2847;-1.5099,3.0032,.4227; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF18/ #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iodocarb CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(3df,2p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0198786389 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.373394 0.000000 5.496507 2.281194 0.000000 6.560633 2.232080 2.288975 0.000000 6.744236 4.335462 3.405217 2.505887 0.000000 6.722119 4.693910 4.424985 3.080083 1.531213 0.000000 7.274666 3.621218 2.853828 1.463742 1.531883 2.567214 0.000000 6.659843 5.856425 5.428369 4.490280 2.546781 1.530062 3.926651 0.000000 5.661965 1.368012 1.223092 1.345160 3.216146 3.923079 2.456602 5.119689 0.000000 4.674012 1.447189 2.694303 3.562286 5.393346 5.816388 4.833338 6.791310 2.390153 0.000000 3.216331 2.408099 3.126176 4.191278 5.445976 5.731791 5.293370 6.408466 3.049815 1.457797 0.000000 2.009781 3.472666 3.890888 4.981002 5.776365 5.934404 5.925568 6.329178 3.937634 2.664578 1.206896 0.000000 7.576579 5.350220 4.164042 3.419745 1.096790 2.162231 2.138637 2.782736 4.147971 6.382069 6.434839 6.725209 0.000000 5.861265 4.118497 2.885586 2.760452 1.095888 2.163329 2.152456 2.776942 2.990988 4.931594 4.783457 4.994933 1.759362 0.000000 6.073833 3.963026 4.165112 2.749736 2.159433 1.096118 2.802381 2.155744 3.468449 5.069900 4.965365 5.189699 3.065627 2.514852 0.000000 7.739771 5.232948 5.132401 3.413189 2.157847 1.097501 2.792379 2.162077 4.504595 6.489800 6.570473 6.869668 2.507053 3.065463 1.757857 0.000000 7.598324 3.950263 2.639458 2.078562 2.167079 3.503077 1.091620 4.710067 2.649547 4.991651 5.529547 6.208299 2.437943 2.491144 3.808835 3.773034 0.000000 8.225535 4.285850 3.848205 2.064498 2.170505 2.811684 1.092660 4.234079 3.294917 5.614101 6.184982 6.858808 2.500634 3.064515 3.136153 2.591253 1.762103 0.000000 5.761179 5.718914 5.153738 4.665960 2.809712 2.177529 4.243371 1.095224 5.010978 6.450742 5.870194 5.633236 3.143345 2.592629 2.517384 3.078572 4.908761 4.786218 0.000000 7.505103 6.673211 5.973358 5.094479 2.813292 2.179643 4.243871 1.095392 5.787360 7.629140 7.289492 7.220797 2.602384 3.135964 3.075063 2.526029 4.888460 4.453653 1.767975 0.000000 6.947564 6.369397 6.261136 5.142816 3.501245 2.182363 4.741966 1.094460 5.815051 7.312423 6.882168 6.740656 3.788148 3.783492 2.498442 2.506941 5.624624 4.921806 1.768335 1.768662 0.000000 6.782027 2.328626 3.151078 1.010011 3.029922 3.125925 2.143411 4.578691 2.018204 3.766185 4.418955 5.206899 3.974519 3.427202 2.576779 3.274393 2.950372 2.348842 4.871565 5.282585 5.035537 0.000000 5.164170 2.018059 3.713834 4.244204 6.270066 6.553049 5.622577 7.566982 3.241818 1.090743 2.105948 3.210277 7.288710 5.899289 5.713012 7.140003 5.843345 6.284817 7.278943 8.457183 7.985731 4.237026 0.000000 5.169616 2.089215 2.487567 3.874375 5.664846 6.338513 4.997204 7.334132 2.592094 1.092056 2.109438 3.225883 6.553556 5.149983 5.729439 7.017478 4.914666 5.819667 6.969993 8.074190 7.970462 4.284477 1.774723 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:-3.1077,.5857,.0729;1.3943,-2.2028,-.8378;1.7812,-1.5917,1.3257;3.2349,-1.0368,-.3531;3.5796,1.2246,.67;3.4212,2.0256,-.6254;4.1146,-.1954,.4596;2.8922,3.4403,-.3808;2.1179,-1.5926,.1498;.1172,-2.7579,-.4436;-.8987,-1.7256,-.2783;-1.7396,-.8675,-.1637;4.271,1.746,1.3431;2.6167,1.167,1.19;2.7384,1.4965,-1.3002;4.3896,2.0775,-1.1391;4.2603,-.6907,1.4214;5.0824,-.1679,-.0468;1.9114,3.4139,.1058;3.5685,4.0088,.2667;2.7841,3.9945,-1.3184;3.3262,-1.0116,-1.3587;-.1496,-3.4326,-1.258;.2314,-3.3406,.4729; 0.7199765 0.2172128 0.1754135 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= 611 611 611 611 611 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.794380578749 -528.832314568493 -0.037933989745 -528.832219720273 0.000094848220 -528.832606809519 -0.000387089246 -528.832656630900 -0.000049821381 -528.832661930711 -0.000005299811 -528.832662193276 -0.000000262565 -528.832662222720 -0.000000029444 -528.832662225937 -0.000000003218 -528.832662226255 -0.000000000317 -528.832662226228 0.000000000027 -528.832662226235 -0.000000000008 -528.832662226 12 5.182013206550e+02 -2.533600764400e+03 8.343756266083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323863434 LenY= 11323489502 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. PT2078.199S 2022-12-15T12:21:41.000 -19.17139 -19.10504 -14.33942 -10.32300 -10.25174 -10.20359 -10.20041 -10.18296 -10.15829 -10.15789 -10.14959 -1.11160 -1.02113 -0.93407 -0.80043 -0.78655 -0.74859 -0.72009 -0.68736 -0.64245 -0.60146 -0.56970 -0.56635 -0.51627 -0.50073 -0.47052 -0.45995 -0.45251 -0.43832 -0.43681 -0.41861 -0.41680 -0.38616 -0.38085 -0.36173 -0.34435 -0.33304 -0.32698 -0.32607 -0.32555 -0.31867 -0.29729 -0.26592 -0.25714 -0.25156 -0.02818 -0.00149 0.00847 0.01885 0.02049 0.02278 0.02879 0.03283 0.03751 0.04551 0.05255 0.05593 0.05972 0.06752 0.07248 0.07512 0.08017 0.08675 0.09282 0.09966 0.10376 0.10994 0.11155 0.11918 0.12944 0.13547 0.14422 0.14560 0.15096 0.15716 0.16172 0.16770 0.17161 0.17319 0.17975 0.18382 0.18843 0.19179 0.20033 0.20357 0.20534 0.20971 0.21241 0.22346 0.23027 0.23250 0.23377 0.24097 0.24434 0.25386 0.25881 0.26181 0.26652 0.27211 0.28288 0.28642 0.28913 0.29684 0.30323 0.30904 0.31767 0.32410 0.33167 0.33787 0.34239 0.34410 0.34836 0.35959 0.36357 0.37084 0.37667 0.38088 0.38589 0.39202 0.39655 0.40602 0.40990 0.41407 0.42440 0.42764 0.43941 0.44698 0.45500 0.46383 0.46457 0.47561 0.48260 0.49938 0.50219 0.50765 0.51178 0.51904 0.53290 0.53665 0.54669 0.55326 0.56290 0.56529 0.56713 0.58114 0.58187 0.59407 0.59719 0.60367 0.61020 0.62513 0.63080 0.63426 0.64269 0.64590 0.64926 0.65633 0.66456 0.66558 0.67238 0.67955 0.69493 0.70093 0.71259 0.71877 0.72655 0.73024 0.73944 0.75087 0.75777 0.77542 0.77872 0.78705 0.79734 0.81091 0.82062 0.82852 0.85155 0.85719 0.86779 0.87249 0.88525 0.89694 0.91523 0.92185 0.92752 0.94231 0.94528 0.96456 0.97614 0.98809 0.98981 1.00948 1.02280 1.03306 1.04043 1.05148 1.05624 1.07312 1.08054 1.09288 1.09801 1.10272 1.12604 1.13464 1.13593 1.13825 1.15259 1.16064 1.16564 1.17324 1.18123 1.18419 1.20475 1.20537 1.22091 1.22416 1.23222 1.24130 1.25403 1.27024 1.27470 1.28385 1.28478 1.30365 1.30558 1.32209 1.32557 1.34079 1.34934 1.35899 1.36774 1.37114 1.37824 1.38789 1.40127 1.40899 1.41767 1.43204 1.44012 1.44675 1.45985 1.48009 1.48773 1.50170 1.51300 1.51621 1.52840 1.52957 1.53399 1.55014 1.55670 1.56348 1.57736 1.58455 1.60637 1.62569 1.62923 1.63862 1.63999 1.65030 1.68428 1.70150 1.71144 1.73497 1.76313 1.76546 1.77902 1.78894 1.82296 1.83467 1.85191 1.86790 1.89124 1.90168 1.91467 1.93327 1.94167 1.95563 1.96468 1.98670 2.01294 2.02779 2.04410 2.05986 2.07578 2.09686 2.11373 2.14215 2.16346 2.19089 2.20861 2.23186 2.25631 2.26004 2.29614 2.33546 2.34238 2.36911 2.37829 2.39628 2.40199 2.43053 2.44357 2.51220 2.54730 2.63564 2.64877 2.66604 2.68530 2.69804 2.70912 2.71360 2.72018 2.75027 2.76258 2.77437 2.80454 2.82045 2.82607 2.83473 2.86138 2.87169 2.88474 2.89260 2.90593 2.91025 2.92882 2.94393 2.95128 2.96602 2.97486 2.98513 2.99371 3.03018 3.03940 3.05292 3.06804 3.08860 3.09483 3.10261 3.11101 3.12555 3.13533 3.14955 3.16411 3.17119 3.17395 3.19021 3.20520 3.21999 3.23922 3.24691 3.25823 3.26830 3.27750 3.30669 3.31248 3.34012 3.34572 3.35864 3.39208 3.41297 3.41553 3.45305 3.47314 3.51973 3.53131 3.57179 3.58115 3.59784 3.60815 3.61922 3.63274 3.65995 3.67455 3.68378 3.68767 3.72689 3.74416 3.79651 3.81310 3.82735 3.83102 3.84534 3.87423 3.89343 3.90531 3.93800 3.94800 3.96003 3.98314 3.99101 4.02200 4.05155 4.09061 4.09777 4.11408 4.14103 4.15236 4.15719 4.17587 4.19752 4.21590 4.22347 4.25980 4.28036 4.31187 4.32540 4.33130 4.33864 4.35702 4.37752 4.38767 4.40823 4.42678 4.45309 4.47588 4.48536 4.49686 4.51286 4.55377 4.55836 4.56944 4.59081 4.60327 4.63345 4.65185 4.66253 4.67244 4.70797 4.75009 4.75860 4.79174 4.79490 4.81046 4.85075 4.89578 4.97270 5.08556 5.11067 5.12828 5.15848 5.21411 5.25693 5.26779 5.28077 5.34301 5.38492 5.38931 5.42857 5.45052 5.47813 5.53067 5.54893 5.58899 5.59994 5.60197 5.67255 5.70008 5.74763 5.79091 5.79370 5.80386 5.83684 5.86446 5.87826 5.90592 5.97918 5.99400 6.05804 6.14385 6.28740 6.33270 6.44862 6.72868 6.97546 6.98782 6.99530 7.09156 7.11203 7.12054 7.17780 7.19987 7.25208 7.28472 7.29748 7.31632 7.32590 7.34330 7.34924 7.38240 7.39492 7.42316 7.49087 7.54657 7.60306 7.61183 7.66599 7.67250 7.68643 7.75986 7.82964 7.90046 8.03871 8.04371 8.06744 8.11121 8.12831 8.14860 8.22738 8.22928 8.29762 8.38777 8.39393 8.48153 8.51539 8.64369 10.39373 10.64566 10.81822 11.19353 11.36224 12.69133 14.40409 14.41348 14.44775 14.47864 14.54784 14.68296 14.81490 14.97647 15.09733 15.17605 23.87546 24.23598 24.37404 24.48563 24.54082 24.66061 25.19396 26.75234 36.16371 50.21341 50.48103 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 0.590250 -0.647230 -0.785141 -0.855021 -0.114331 -0.269112 0.025945 -0.562181 1.133626 -0.277267 -0.047025 -0.221824 0.145776 0.171047 0.153069 0.149808 0.154969 0.160083 0.156451 0.154332 0.145668 0.263917 0.180994 0.193196 -0.00000 1.0252 1.4508 -2.8708 3.3760 -66.1190 -81.2189 -91.0312 -0.8132 -6.5503 5.2785 13.3374 -1.7625 -11.5748 -0.8132 -6.5503 5.2785 -162.9562 1.8698 -5.6914 -84.5322 42.8764 -6.7935 -67.0353 15.9040 -6.4841 5.5785 -3644.1535 -1671.7067 -313.2438 -234.8282 -63.4265 -167.6956 27.6716 -41.6909 21.6438 -973.2666 -727.7961 -347.0408 27.7719 -9.2142 -44.4312 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-12-15T00:00:00.000 0 Single Point iodocarb CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8326622 RMSD=5.637e-09 Dipole=-0.1722585,-0.6331347,-1.1548227 Quadrupole=8.761167,-0.6419997,-8.1191672,2.4701304,6.6713695,-2.0927624 PG=C01 [X(C8H12I1N1O2)] 0 2.8127575918 0.1800181052 0.1601242464 0 -2.242347899 1.6177281328 -0.9589228621 0 -2.5450232491 0.8699796302 1.1748784576 0 -3.7022241491 -0.0285475731 -0.583798121 0 -3.4463983736 -2.3202993391 0.3969657063 0 -3.0075480377 -3.0129657221 -0.8961840169 0 -4.347992848 -1.1022662576 0.172938512 0 -2.1148091007 -4.2285199576 -0.6382424839 0 -2.8117846156 0.8053175305 -0.0170158862 0 -1.1929850156 2.4983549173 -0.492351633 0 0.0629529923 1.7881500561 -0.2840253839 0 1.1045502695 1.1973156661 -0.1337364216 0 -3.9948487762 -3.0307256643 1.0273974978 0 -2.5644637195 -2.0080900421 0.9676549081 0 -2.4693884436 -2.2975510976 -1.5286726922 0 -3.8966886671 -3.3214022863 -1.4608117918 0 -4.6728014554 -0.6912195094 1.1306304209 0 -5.2437196966 -1.3872556977 -0.3841610992 0 -1.2053408662 -3.9404492784 -0.1002854836 0 -2.6343261113 -4.9792986357 -0.0330003638 0 -1.8106493266 -4.7071552668 -1.5743177075 0 -3.7346009997 -0.0536949681 -1.5929769129 0 -1.0878074627 3.2405197829 -1.2847204357 0 -1.5099185197 3.0032209718 0.422661352