Gaussian 16 GINC-FUENTE APULGAR Optimization iodocarb CONF9 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 #PB3LYP/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:2.9012,.4651,-.0344;-2.3229,1.5508,.5305;-2.2298,.2389,-1.3023;-3.6631,-.202,.4081;-3.4036,-2.6722,.2975;-4.0302,-3.9569,-.228;-4.1969,-1.44,-.1164;-3.28,-5.2033,.2152;-2.7031,.4929,-.2132;-1.3268,2.3953,-.0273;-.0087,1.7748,-.033;1.0895,1.2819,-.025;-3.3452,-2.7119,1.3899;-2.3759,-2.5828,-.0678;-4.0697,-3.9227,-1.321;-5.0692,-4.0192,.1107;-5.2257,-1.5247,.2373;-4.2484,-1.3693,-1.2035;-2.2455,-5.1923,-.1337;-3.2586,-5.2878,1.3036;-3.7473,-6.1092,-.1738;-3.9303,.0739,1.3403;-1.5963,2.7175,-1.0353;-1.3137,3.2837,.6048; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4601767/Gau-5175.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4601767/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF9/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 CONF9 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 1.9873 1.3479 1.42 1.2143 1.4466 1.3381 1.0082 1.5229 1.5228 1.0946 1.0943 1.5207 1.0943 1.0946 1.0912 1.0906 1.0918 1.092 1.0911 1.4569 1.092 1.0904 1.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.6055 122.7338 118.1413 118.515 111.9892 109.6122 109.8853 109.1748 109.4116 106.6186 112.8213 109.4589 109.3793 109.5398 109.3621 106.0539 113.6828 107.2627 108.8692 109.8908 110.3653 106.4764 111.4758 111.3184 111.4277 107.502 107.4746 107.4263 123.3081 110.7136 125.974 112.5102 111.404 105.3819 110.2054 109.7768 107.3199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8857 180.6771 180.6859 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 0.6767 -178.6045 -72.1854 52.1483 168.2187 86.6837 -151.6251 -36.786 -84.221 37.4701 152.3093 -175.6557 5.0866 -4.7833 175.959 -177.9998 59.7564 -56.0407 -56.6729 -178.9167 65.2862 60.183 -62.0608 -177.8579 177.6827 57.4644 -59.6669 56.1041 -64.1142 178.7545 -60.2289 179.5528 62.4215 -59.9038 60.1259 -179.9731 62.2945 -177.6758 -57.7748 178.1275 -61.8428 58.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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) 0.00223 0.00328 0.00463 0.00476 0.00499 0.01427 0.01907 0.02465 0.03613 0.03653 0.04221 0.04454 0.04694 0.04891 0.04918 0.05291 0.05555 0.05595 0.05848 0.07407 0.08251 0.08327 0.08413 0.09711 0.10647 0.11294 0.12167 0.12242 0.12994 0.15001 0.15336 0.15979 0.16002 0.16062 0.16566 0.19486 0.21718 0.21796 0.21938 0.22351 0.22970 0.25162 0.26277 0.27383 0.30087 0.30230 0.30889 0.34284 0.34302 0.34312 0.34396 0.34588 0.34603 0.34626 0.34678 0.34732 0.34801 0.35976 0.37200 0.38716 0.43789 0.46385 0.55982 0.61225 0.95137 1.03673 -1.91343248e-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 3.79796 2.58475 2.73489 2.31146 2.76233 2.54223 1.90969 2.89311 2.89252 2.07272 2.07085 2.89140 2.07269 2.07332 2.06476 2.06377 2.06960 2.06990 2.06821 2.75477 2.06384 2.06135 2.28073 2.02769 2.13149 2.07521 2.04887 1.96074 1.91608 1.91634 1.90293 1.89882 1.86643 1.96721 1.90561 1.90820 1.91130 1.91156 1.85667 1.97533 1.87080 1.88505 1.92860 1.92520 1.87517 1.93821 1.93939 1.94413 1.87882 1.88027 1.88019 2.15087 1.93227 2.19981 1.95725 1.91850 1.82255 1.93307 1.93043 1.89840 3.14995 3.11219 3.15650 3.15704 -0.07609 3.08763 -1.33562 0.82287 2.85665 1.42259 -2.72976 -0.71402 -1.46205 0.66880 2.68453 -3.03435 0.13013 -0.14604 3.01844 3.14003 1.01187 -1.01282 -1.02262 3.13241 1.10772 1.02454 -1.10362 -3.12831 -3.13268 1.05230 -1.01860 1.02247 -1.07574 3.13655 -1.00718 -3.10538 1.10690 -1.04514 1.04568 -3.14098 1.07980 -3.11256 -1.01603 3.10960 -1.08275 1.01377 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-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 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00001 -0.00004 0.00005 0.00005 -0.00010 -0.00010 -0.00012 0.00014 0.00015 0.00014 0.00023 0.00024 0.00023 0.00004 0.00003 -0.00006 -0.00007 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00006 -0.00002 -0.00005 -0.00003 -0.00013 -0.00011 0.00009 0.00011 0.00009 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00004 -0.00003 -0.00000 -0.00011 -0.00008 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00007 -0.00009 -0.00006 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00001 -0.00006 0.00003 -0.00004 -0.00007 -0.00008 -0.00005 -0.00001 0.00001 -0.00003 0.00011 0.00013 0.00010 0.00028 0.00030 0.00027 0.00000 0.00003 -0.00017 -0.00015 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00010 -0.00013 -0.00009 -0.00010 -0.00013 -0.00009 -0.00009 -0.00012 -0.00008 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 3.79796 2.58476 2.73492 2.31144 2.76232 2.54224 1.90969 2.89311 2.89251 2.07272 2.07086 2.89140 2.07269 2.07333 2.06477 2.06377 2.06960 2.06990 2.06821 2.75475 2.06384 2.06135 2.28073 2.02767 2.13150 2.07516 2.04887 1.96075 1.91608 1.91634 1.90293 1.89882 1.86641 1.96723 1.90562 1.90819 1.91130 1.91156 1.85666 1.97536 1.87082 1.88504 1.92859 1.92520 1.87514 1.93822 1.93940 1.94414 1.87881 1.88026 1.88018 2.15086 1.93226 2.19983 1.95726 1.91847 1.82254 1.93309 1.93044 1.89839 3.14989 3.11222 3.15646 3.15696 -0.07616 3.08757 -1.33564 0.82288 2.85662 1.42269 -2.72963 -0.71392 -1.46177 0.66909 2.68481 -3.03434 0.13016 -0.14621 3.01829 3.14002 1.01185 -1.01282 -1.02262 3.13240 1.10772 1.02452 -1.10365 -3.12832 -3.13278 1.05217 -1.01869 1.02237 -1.07587 3.13646 -1.00727 -3.10550 1.10682 -1.04518 1.04565 -3.14101 1.07977 -3.11258 -1.01606 3.10956 -1.08280 1.01373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000335 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.329998e-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 1.3678 1.4472 1.2232 1.4618 1.3453 1.0106 1.531 1.5307 1.0968 1.0958 1.5301 1.0968 1.0972 1.0926 1.0921 1.0952 1.0953 1.0944 1.4578 1.0921 1.0908 1.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.178 122.1253 118.9007 117.3916 112.3423 109.7834 109.7982 109.0298 108.7943 106.9383 112.7128 109.1837 109.3317 109.5093 109.5244 106.3793 113.1782 107.1891 108.0052 110.5006 110.306 107.4393 111.0513 111.1191 111.3905 107.6482 107.7315 107.7267 123.2356 110.7109 126.04 112.1421 109.922 104.4247 110.7565 110.6053 108.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3155 180.8543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 -4.3594 176.9081 -76.5256 47.1469 163.674 81.5082 -156.4035 -40.9103 -83.769 38.3192 153.8124 -173.8553 7.4558 -8.3674 172.9436 179.9104 57.9759 -58.0304 -58.5918 179.4737 63.4674 58.7019 -63.2326 -179.2389 -179.4894 60.2924 -58.3613 58.5831 -61.6351 179.7112 -57.7072 -177.9254 63.4209 -59.8824 59.9133 -179.9646 61.868 -178.3363 -58.2142 178.1672 -62.0371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0188882639 PCM SMD-Coulomb. 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0.6902608 0.1910703 0.1541726 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 5.69093919e-01 9.51527793e-02 -1.13437978e+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 0.007843506 -0.003992490 -0.000080026 -0.005568573 0.006038675 0.011634968 0.005031339 -0.003287438 -0.014711252 -0.004412694 -0.000200168 0.003982249 0.002153533 -0.000420117 0.001011207 -0.001702853 -0.000638907 -0.001471768 -0.005174242 -0.004115019 -0.002906706 0.001128765 -0.003157781 0.000552836 -0.004627556 -0.004037473 0.003523604 0.010980031 0.008682035 -0.003865059 -0.002436121 0.002318609 -0.000247261 -0.001735583 0.001806726 0.000448380 -0.000245742 0.000265233 0.001702157 0.001067265 0.000639627 -0.000678913 0.000192092 0.000379161 -0.001801227 -0.001753145 0.000100589 0.000814131 -0.001442428 -0.000139293 0.000963512 0.001247679 0.000835909 -0.001302401 0.002182251 0.000487458 -0.000861636 0.000036424 0.000160790 0.002366822 -0.001037820 -0.001962712 -0.000942501 0.000990069 0.001925510 0.001576462 -0.001871090 -0.001725092 -0.001249571 -0.000845110 0.000036168 0.001541992 0.014711252 0.003683266 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.791037850597 -528.791038225855 -0.000000375258 -528.791038227662 -0.000000001808 -528.791038229520 -0.000000001857 -528.791038230002 -0.000000000482 -528.791038230045 -0.000000000042 -528.791038230036 0.000000000009 -528.791038230028 0.000000000007 -528.791038230 8 5.183833799334e+02 -2.507178117314e+03 8.210278893907e+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) PT7749.200S 2022-12-15T12:14:22.000 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 0.462477 -0.126571 -0.448356 -0.350419 -0.026804 -0.234898 -0.324917 -0.588514 0.177118 -0.046476 1.875611 -2.478051 0.142603 0.156137 0.147520 0.144965 0.161776 0.178180 0.143785 0.141479 0.144626 0.323048 0.217969 0.207713 -0.00000 -19.17198 -19.10672 -14.34148 -10.32681 -10.25364 -10.20313 -10.20165 -10.18320 -10.15982 -10.15932 -10.15087 -1.11561 -1.02481 -0.93654 -0.80277 -0.78935 -0.75218 -0.72115 -0.69000 -0.64385 -0.59311 -0.57909 -0.57140 -0.51705 -0.50120 -0.47145 -0.45801 -0.45385 -0.45089 -0.43832 -0.41971 -0.40847 -0.38729 -0.38315 -0.35202 -0.34995 -0.33398 -0.33265 -0.32770 -0.32468 -0.31961 -0.29850 -0.26572 -0.25833 -0.25270 -0.03026 0.00094 0.01204 0.01897 0.02337 0.02848 0.02949 0.03524 0.03908 0.04361 0.05317 0.05528 0.06329 0.06894 0.07147 0.07725 0.08158 0.09245 0.09434 0.09715 0.11011 0.11076 0.11405 0.11885 0.13044 0.14179 0.14747 0.15176 0.15488 0.15761 0.16592 0.17049 0.17929 0.18348 0.18424 0.19252 0.19448 0.19635 0.20174 0.20951 0.21416 0.22026 0.22441 0.23547 0.23683 0.24203 0.24886 0.25126 0.25366 0.26601 0.27084 0.27505 0.28044 0.28632 0.28970 0.29336 0.30383 0.30964 0.31267 0.31474 0.33161 0.34257 0.35178 0.36493 0.37041 0.39786 0.39897 0.40864 0.41841 0.42612 0.43955 0.44924 0.47637 0.48998 0.49367 0.52327 0.52663 0.52868 0.53578 0.54452 0.56030 0.56715 0.57430 0.59231 0.59758 0.60890 0.61732 0.63514 0.63997 0.64610 0.66014 0.66295 0.66827 0.67008 0.68233 0.69010 0.69162 0.69640 0.71275 0.71385 0.71971 0.73358 0.73935 0.75212 0.76203 0.77472 0.80216 0.82686 0.86198 0.87747 0.88072 0.90170 0.91251 0.93254 0.96822 0.97940 0.98976 1.03433 1.03905 1.05088 1.08775 1.09654 1.11310 1.12465 1.14919 1.16707 1.17698 1.19250 1.21603 1.24272 1.26438 1.26523 1.27778 1.28342 1.30526 1.33384 1.34622 1.37521 1.38956 1.40436 1.41582 1.46558 1.47103 1.48319 1.52084 1.54230 1.55270 1.56192 1.57175 1.58079 1.59579 1.60160 1.60805 1.61659 1.65183 1.66798 1.67697 1.68199 1.69330 1.70085 1.71260 1.73035 1.73229 1.74998 1.76564 1.77350 1.78763 1.80343 1.81591 1.83713 1.86978 1.87641 1.90259 1.91436 1.94743 1.96275 2.01915 2.02739 2.04526 2.07423 2.09410 2.12419 2.14658 2.15282 2.17092 2.20250 2.25907 2.28140 2.30628 2.33226 2.35033 2.35556 2.38101 2.39452 2.45578 2.46227 2.47583 2.50924 2.51703 2.53820 2.54292 2.56884 2.58019 2.59330 2.61001 2.63384 2.64671 2.67647 2.68616 2.70466 2.70734 2.71668 2.74427 2.76478 2.76765 2.77935 2.78302 2.79612 2.83020 2.84571 2.86609 2.88133 2.90625 2.91739 2.92620 2.93763 2.95022 2.95287 2.98987 3.01070 3.05775 3.06819 3.08122 3.18258 3.21131 3.22448 3.34624 3.36523 3.37131 3.44087 3.47809 3.60045 3.64212 3.79612 3.80937 3.81493 3.81762 3.85244 3.87176 3.87450 3.88696 3.95024 4.07098 4.10067 4.12002 4.21445 4.34742 4.81747 4.92099 5.03354 5.07907 5.21874 5.39024 5.69329 5.84946 11.96310 23.34968 23.82053 23.86976 23.87967 23.89183 23.91820 23.97740 24.87511 35.61088 49.90362 50.01579 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 0.461612 -0.145467 -0.448063 -0.333577 -0.038273 -0.236417 -0.322339 -0.586732 0.174488 -0.113874 1.922803 -2.458150 0.143796 0.157431 0.147908 0.146324 0.165060 0.179173 0.144868 0.142310 0.145702 0.320275 0.220307 0.210835 -0.00000 3.85890233e-01 -1.75356991e-01 -1.21443475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9808 -0.4457 -3.0868 3.2694 -67.9934 -78.6590 -90.2133 3.6501 -7.5927 -3.1024 10.9618 0.2963 -11.2581 3.6501 -7.5927 -3.1024 -178.0356 -20.7772 -14.3691 -93.3759 -36.9554 -21.6632 -66.5716 -17.7674 -0.8658 -10.5101 -4623.1681 -1705.5542 -240.0266 362.8736 -57.3640 234.6362 2.8193 -25.4243 -15.8365 -1093.6730 -859.8629 -336.9487 -32.9429 -3.5959 80.6567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7910382 1.891E-9 4.517E-6 9.56838,-0.5103774,-9.0580026,0.9270478,-4.9805516,-0.4671634 C01 [X(C8H12I1N1O2)] -0.3590658 -0.2671562 1.2059073 0.000002569 -0.000001327 0.000001215 -0.000011563 0.000006361 -0.000000577 -0.000001760 0.000003379 0.000005273 -0.000010591 -0.000004538 0.000001131 -0.000006443 0.000000156 -0.000002164 0.000004543 -0.000001764 0.000004645 0.000007347 0.000006835 0.000007527 -0.000003543 0.000003483 0.000000260 0.000014440 -0.000001890 -0.000014221 0.000013241 -0.000008978 -0.000001684 -0.000002360 0.000004931 -0.000000518 -0.000001539 -0.000000376 -0.000003184 0.000001724 0.000001308 0.000002240 0.000001589 -0.000000518 0.000000867 -0.000000600 -0.000000660 -0.000000329 -0.000001875 0.000000210 0.000000671 -0.000003927 -0.000001138 -0.000002537 -0.000000143 -0.000001085 -0.000002211 0.000001312 -0.000001024 0.000002006 0.000000759 0.000000049 0.000003488 -0.000000251 -0.000001911 0.000002548 0.000001404 -0.000003200 0.000000796 -0.000003074 0.000000346 -0.000003558 -0.000001260 0.000001349 -0.000001684 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:2.834,.1862,.3077;-2.3571,1.5949,.4615;-2.3899,.2312,-1.3661;-3.7501,-.1489,.436;-3.4224,-2.6221,.3055;-4.0142,-3.9385,-.2049;-4.3043,-1.4177,-.0329;-3.1381,-5.1482,.127;-2.8015,.5143,-.2496;-1.282,2.3556,-.1384;.0062,1.6866,-.0037;1.0764,1.1436,.1245;-3.2878,-2.6725,1.3929;-2.4298,-2.467,-.1322;-4.1534,-3.874,-1.2909;-5.0128,-4.0795,.2272;-5.2917,-1.5266,.4221;-4.4479,-1.3447,-1.113;-2.1435,-5.0482,-.3206;-3.006,-5.2548,1.2092;-3.5805,-6.0764,-.2477;-3.9142,.1319,1.3928;-1.5072,2.5539,-1.1885;-1.282,3.3014,.4051; Gaussian 16 GINC-FUENTE APULGAR Optimization iodocarb CONF9 octanol EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen Freq #PGeom=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:2.834,.1862,.3077;-2.3571,1.5949,.4615;-2.3899,.2312,-1.3661;-3.7501,-.1489,.436;-3.4224,-2.6221,.3055;-4.0142,-3.9385,-.2049;-4.3043,-1.4177,-.0329;-3.1381,-5.1482,.127;-2.8015,.5143,-.2496;-1.282,2.3556,-.1384;.0062,1.6866,-.0037;1.0764,1.1436,.1245;-3.2878,-2.6725,1.3929;-2.4298,-2.467,-.1322;-4.1534,-3.874,-1.2909;-5.0128,-4.0795,.2272;-5.2917,-1.5266,.4221;-4.4479,-1.3447,-1.113;-2.1435,-5.0482,-.3206;-3.006,-5.2548,1.2092;-3.5805,-6.0764,-.2477;-3.9142,.1319,1.3928;-1.5072,2.5539,-1.1885;-1.282,3.3014,.4051; Optimization iodocarb CONF9 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/CONF9/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 1.3678 1.4472 1.2232 1.4618 1.3453 1.0106 1.531 1.5307 1.0968 1.0958 1.5301 1.0968 1.0972 1.0926 1.0921 1.0952 1.0953 1.0944 1.4578 1.0921 1.0908 1.2069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.178 122.1253 118.9007 117.3916 112.3423 109.7834 109.7982 109.0298 108.7943 106.9383 112.7128 109.1837 109.3317 109.5093 109.5244 106.3793 113.1782 107.1891 108.0052 110.5006 110.306 107.4393 111.0513 111.1191 111.3905 107.6482 107.7315 107.7267 123.2356 110.7109 126.04 112.1421 109.922 104.4247 110.7565 110.6053 108.7703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3155 180.8543 180.8848 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 -4.3594 176.9081 -76.5256 47.1469 163.674 81.5082 -156.4035 -40.9103 -83.769 38.3192 153.8124 -173.8553 7.4558 -8.3674 172.9436 179.9104 57.9759 -58.0304 -58.5918 179.4737 63.4674 58.7019 -63.2326 -179.2389 -179.4894 60.2924 -58.3613 58.5831 -61.6351 179.7112 -57.7072 -177.9254 63.4209 -59.8824 59.9133 -179.9646 61.868 -178.3363 -58.2142 178.1672 -62.0371 58.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00192 0.00264 0.00310 0.00353 0.00504 0.01190 0.01732 0.02827 0.03372 0.03536 0.03795 0.03802 0.03906 0.04314 0.04505 0.04550 0.04757 0.06930 0.07061 0.07220 0.07881 0.08038 0.08483 0.08741 0.09865 0.11248 0.11505 0.12051 0.12392 0.12792 0.13680 0.14010 0.15798 0.16293 0.18473 0.18682 0.19193 0.20386 0.20680 0.22155 0.23470 0.24900 0.27382 0.28613 0.29691 0.30603 0.31960 0.32014 0.32266 0.32761 0.32872 0.33001 0.33277 0.33359 0.33469 0.33663 0.33964 0.33982 0.35737 0.37751 0.46007 0.46792 0.51621 0.78178 1.04553 Angle between quadratic step and forces= 74.90 degrees. 1 2 0.00026891 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.79796 2.58475 2.73489 2.31146 2.76233 2.54223 1.90969 2.89311 2.89252 2.07272 2.07085 2.89140 2.07269 2.07332 2.06476 2.06377 2.06960 2.06990 2.06821 2.75477 2.06384 2.06135 2.28073 2.02769 2.13149 2.07521 2.04887 1.96074 1.91608 1.91634 1.90293 1.89882 1.86643 1.96721 1.90561 1.90820 1.91130 1.91156 1.85667 1.97533 1.87080 1.88505 1.92860 1.92520 1.87517 1.93821 1.93939 1.94413 1.87882 1.88027 1.88019 2.15087 1.93227 2.19981 1.95725 1.91850 1.82255 1.93307 1.93043 1.89840 3.14995 3.11219 3.15650 3.15704 -0.07609 3.08763 -1.33562 0.82287 2.85665 1.42259 -2.72976 -0.71402 -1.46205 0.66880 2.68453 -3.03435 0.13013 -0.14604 3.01844 3.14003 1.01187 -1.01282 -1.02262 3.13241 1.10772 1.02454 -1.10362 -3.12831 -3.13268 1.05230 -1.01860 1.02247 -1.07574 3.13655 -1.00718 -3.10538 1.10690 -1.04514 1.04568 -3.14098 1.07980 -3.11256 -1.01603 3.10960 -1.08275 1.01377 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 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00007 -0.00039 -0.00033 0.00027 0.00030 0.00026 0.00033 0.00037 0.00035 0.00067 0.00071 0.00069 -0.00005 0.00001 -0.00039 -0.00032 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00004 -0.00008 -0.00009 -0.00007 -0.00019 -0.00025 -0.00021 -0.00020 -0.00026 -0.00022 -0.00018 -0.00024 -0.00020 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00007 -0.00039 -0.00033 0.00027 0.00030 0.00026 0.00033 0.00037 0.00035 0.00067 0.00071 0.00069 -0.00005 0.00001 -0.00039 -0.00032 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00004 -0.00008 -0.00009 -0.00007 -0.00019 -0.00025 -0.00021 -0.00020 -0.00026 -0.00022 -0.00018 -0.00024 -0.00020 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 3.79797 2.58476 2.73491 2.31144 2.76231 2.54226 1.90970 2.89311 2.89251 2.07273 2.07086 2.89139 2.07269 2.07333 2.06477 2.06377 2.06961 2.06990 2.06821 2.75475 2.06385 2.06135 2.28073 2.02766 2.13149 2.07516 2.04885 1.96075 1.91608 1.91635 1.90294 1.89882 1.86640 1.96723 1.90561 1.90819 1.91129 1.91157 1.85665 1.97535 1.87084 1.88503 1.92860 1.92519 1.87514 1.93822 1.93940 1.94414 1.87880 1.88026 1.88018 2.15086 1.93225 2.19983 1.95728 1.91847 1.82253 1.93309 1.93044 1.89838 3.14993 3.11221 3.15646 3.15697 -0.07648 3.08730 -1.33535 0.82317 2.85691 1.42292 -2.72939 -0.71367 -1.46137 0.66951 2.68522 -3.03440 0.13014 -0.14643 3.01811 3.13996 1.01179 -1.01288 -1.02268 3.13234 1.10767 1.02446 -1.10371 -3.12838 -3.13287 1.05205 -1.01881 1.02226 -1.07600 3.13633 -1.00736 -3.10563 1.10671 -1.04523 1.04559 -3.14107 1.07972 -3.11264 -1.01611 3.10951 -1.08285 1.01367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000943 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.221011e-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 1.3678 1.4472 1.2232 1.4618 1.3453 1.0106 1.531 1.5307 1.0968 1.0958 1.5301 1.0968 1.0972 1.0926 1.0921 1.0952 1.0953 1.0944 1.4578 1.0921 1.0908 1.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.178 122.1253 118.9007 117.3916 112.3423 109.7834 109.7982 109.0298 108.7943 106.9383 112.7128 109.1837 109.3317 109.5093 109.5244 106.3793 113.1782 107.1891 108.0052 110.5006 110.306 107.4393 111.0513 111.1191 111.3905 107.6482 107.7315 107.7267 123.2356 110.7109 126.04 112.1421 109.922 104.4247 110.7565 110.6053 108.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3155 180.8543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 -4.3594 176.9081 -76.5256 47.1469 163.674 81.5082 -156.4035 -40.9103 -83.769 38.3192 153.8124 -173.8553 7.4558 -8.3674 172.9436 179.9104 57.9759 -58.0304 -58.5918 179.4737 63.4674 58.7019 -63.2326 -179.2389 -179.4894 60.2924 -58.3613 58.5831 -61.6351 179.7112 -57.7072 -177.9254 63.4209 -59.8824 59.9133 -179.9646 61.868 -178.3363 -58.2142 178.1672 -62.0371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0189613141 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.380991 0.000000 5.485659 2.280554 0.000000 6.593841 2.232072 2.289594 0.000000 6.857701 4.352265 3.464313 2.498189 0.000000 8.010853 5.814568 4.623133 3.852484 1.530968 0.000000 7.324154 3.621027 2.856772 1.461764 1.530654 2.543302 0.000000 8.009564 6.796405 5.632647 5.046055 2.548310 1.530065 3.911816 0.000000 5.672473 1.367789 1.223172 1.345290 3.245109 4.615263 2.457238 5.684996 0.000000 4.674003 1.447241 2.692245 3.562958 5.436572 6.861962 4.835684 7.734540 2.389964 0.000000 3.216292 2.410375 3.117004 4.203858 5.515037 6.917127 5.312061 7.524490 3.052542 1.457760 0.000000 2.009791 3.479366 3.882002 5.006290 5.869613 7.200799 5.961306 7.572889 3.946432 2.664574 1.206908 0.000000 6.842871 4.465902 4.104812 2.738202 1.096837 2.164170 2.154247 2.784601 3.618014 5.625851 5.639355 5.934409 0.000000 5.910992 4.105666 2.967153 2.727515 1.095848 2.163621 2.150485 2.785290 3.006659 4.957326 4.816922 5.039416 1.761902 0.000000 8.237975 6.017220 4.468585 4.125684 2.156486 1.096818 2.763870 2.159865 4.708453 6.955742 7.062573 7.384537 3.065296 2.508644 0.000000 8.931658 6.269500 5.291510 4.133684 2.158635 1.097156 2.766728 2.160309 5.120578 7.447418 7.647997 8.023106 2.512867 3.066180 1.756547 0.000000 8.304998 4.284525 3.835069 2.067507 2.169829 2.800475 1.092624 4.223910 3.288988 5.609266 6.210764 6.911675 2.504283 3.063019 3.121012 2.575492 0.000000 7.575467 3.935983 2.604376 2.077580 2.166981 2.782236 1.092101 4.209516 2.629079 4.966461 5.500772 6.183964 3.064111 2.508836 2.552618 3.097484 1.761175 0.000000 7.250462 6.692430 5.387583 5.211217 2.813126 2.178159 4.234692 1.095187 5.601797 7.456071 7.076718 6.993232 3.144758 2.603932 2.521909 3.077574 4.781716 4.433332 0.000000 8.032587 6.920910 6.091609 5.217436 2.814461 2.179125 4.236958 1.095342 5.954237 7.918814 7.663425 7.666990 2.604167 3.146979 3.077896 2.524478 4.443396 4.770820 1.768213 0.000000 8.981864 7.800565 6.515653 5.969194 3.501921 2.181840 4.719497 1.094448 6.636605 8.740410 8.555025 8.599669 3.790018 3.790197 2.503371 2.502962 4.906929 4.887753 1.768431 1.768502 0.000000 6.835101 2.330801 3.153578 1.010565 3.001381 4.373865 2.141459 5.484843 2.020391 3.770788 4.442679 5.247731 2.873461 3.359025 4.827696 4.505657 2.364323 2.957073 5.736242 5.465800 6.430033 0.000000 5.166276 2.089117 2.491106 3.869732 5.717569 7.028802 4.993249 7.981982 2.591628 1.092139 2.108622 3.223041 6.094984 5.213029 6.952028 7.635117 5.793657 4.883875 7.677910 8.304877 8.925537 4.280564 0.000000 5.162883 2.017650 3.713614 4.242276 6.299074 7.762303 5.620993 8.655475 3.241175 1.090819 2.105751 3.208870 6.378510 5.905908 7.912512 8.272094 6.275881 5.823545 8.425252 8.765104 9.677395 4.236715 1.774636 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:-3.2235,-.8567,-.0262;.9292,2.5215,-.572;1.5924,1.4081,1.3045;2.9123,1.4972,-.5642;3.6283,-.8828,-.3107;4.7267,-1.8109,.2146;3.9552,.5946,-.0799;4.4074,-3.2903,-.0099;1.8054,1.7616,.1531;-.3366,2.8181,.0638;-1.2439,1.6773,.0402;-2.0037,.7403,.0037;3.4804,-1.0529,-1.3841;2.6781,-1.1154,.1833;4.8729,-1.6261,1.2858;5.6768,-1.5625,-.2747;4.881,.8663,-.5926;4.1017,.7885,.9849;3.4784,-3.5735,.4963;4.2851,-3.5104,-1.0759;5.2054,-3.9336,.3737;2.9073,1.7585,-1.5404;-.168,3.1573,1.0882;-.7453,3.6458,-.5173; 0.6902608 0.1910703 0.1541726 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 -528.791038230027 -528.791038230 1 5.183833791374e+02 -2.507178117182e+03 8.210278900546e+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= 1.10D+02 3.33D+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= 1.29D+01 6.00D-01. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 1.80D-01 6.67D-02. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 6.56D-04 3.81D-03. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.56D-06 1.33D-04. 54 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.22D-09 3.77D-06. 17 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 2.89D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 3.24D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 434 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.084 28.495 185.327 -3.139 -1.210 136.050 187.637 39.940 194.052 -5.167 -3.369 149.549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4602.800S 2022-12-15T12:24:17.000 -19.17198 -19.10672 -14.34148 -10.32681 -10.25364 -10.20313 -10.20165 -10.18320 -10.15982 -10.15932 -10.15087 -1.11561 -1.02481 -0.93654 -0.80277 -0.78935 -0.75218 -0.72115 -0.69000 -0.64385 -0.59311 -0.57909 -0.57140 -0.51705 -0.50120 -0.47145 -0.45801 -0.45385 -0.45089 -0.43832 -0.41971 -0.40847 -0.38729 -0.38315 -0.35202 -0.34995 -0.33398 -0.33265 -0.32770 -0.32468 -0.31961 -0.29850 -0.26572 -0.25833 -0.25270 -0.03026 0.00094 0.01204 0.01897 0.02337 0.02848 0.02949 0.03524 0.03908 0.04361 0.05317 0.05528 0.06329 0.06894 0.07147 0.07725 0.08158 0.09245 0.09434 0.09715 0.11011 0.11076 0.11405 0.11885 0.13044 0.14179 0.14747 0.15176 0.15488 0.15761 0.16592 0.17049 0.17929 0.18348 0.18424 0.19252 0.19448 0.19635 0.20174 0.20951 0.21416 0.22026 0.22441 0.23547 0.23683 0.24203 0.24886 0.25126 0.25366 0.26601 0.27084 0.27505 0.28044 0.28632 0.28970 0.29336 0.30383 0.30964 0.31267 0.31474 0.33161 0.34257 0.35178 0.36493 0.37041 0.39786 0.39897 0.40864 0.41841 0.42612 0.43955 0.44924 0.47637 0.48998 0.49367 0.52327 0.52663 0.52868 0.53578 0.54452 0.56030 0.56715 0.57430 0.59231 0.59758 0.60890 0.61732 0.63514 0.63997 0.64610 0.66014 0.66295 0.66827 0.67008 0.68233 0.69010 0.69162 0.69640 0.71275 0.71385 0.71971 0.73358 0.73935 0.75212 0.76203 0.77472 0.80216 0.82686 0.86198 0.87747 0.88072 0.90170 0.91251 0.93254 0.96822 0.97940 0.98976 1.03433 1.03905 1.05088 1.08775 1.09654 1.11310 1.12465 1.14919 1.16707 1.17698 1.19250 1.21603 1.24272 1.26438 1.26523 1.27778 1.28342 1.30526 1.33384 1.34622 1.37521 1.38956 1.40436 1.41582 1.46558 1.47103 1.48319 1.52084 1.54230 1.55270 1.56192 1.57175 1.58079 1.59579 1.60160 1.60805 1.61659 1.65183 1.66798 1.67697 1.68199 1.69330 1.70085 1.71260 1.73035 1.73229 1.74998 1.76564 1.77350 1.78763 1.80343 1.81591 1.83713 1.86978 1.87641 1.90259 1.91436 1.94743 1.96275 2.01915 2.02739 2.04526 2.07423 2.09410 2.12419 2.14658 2.15282 2.17092 2.20250 2.25907 2.28140 2.30628 2.33226 2.35033 2.35556 2.38101 2.39452 2.45578 2.46227 2.47583 2.50924 2.51703 2.53820 2.54292 2.56884 2.58019 2.59330 2.61001 2.63384 2.64671 2.67647 2.68616 2.70466 2.70734 2.71668 2.74427 2.76478 2.76765 2.77935 2.78302 2.79612 2.83020 2.84571 2.86609 2.88133 2.90625 2.91739 2.92620 2.93763 2.95022 2.95287 2.98987 3.01070 3.05775 3.06819 3.08122 3.18258 3.21131 3.22448 3.34624 3.36523 3.37131 3.44087 3.47809 3.60045 3.64212 3.79612 3.80937 3.81493 3.81762 3.85244 3.87176 3.87450 3.88696 3.95024 4.07098 4.10067 4.12002 4.21445 4.34742 4.81747 4.92099 5.03354 5.07907 5.21874 5.39024 5.69329 5.84946 11.96310 23.34968 23.82053 23.86976 23.87967 23.89183 23.91820 23.97740 24.87511 35.61088 49.90362 50.01579 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 0.461612 -0.145467 -0.448063 -0.333577 -0.038273 -0.236417 -0.322339 -0.586732 0.174488 -0.113874 1.922804 -2.458150 0.143796 0.157431 0.147908 0.146324 0.165060 0.179173 0.144868 0.142310 0.145702 0.320275 0.220307 0.210835 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 0.461612 -0.145467 -0.448063 -0.013302 0.262954 0.057815 0.021894 -0.153852 0.174488 0.317268 1.922804 -2.458150 0.00000 3.85890259e-01 -1.75356838e-01 -1.21443429e+00 1.88084060e+02 2.84945868e+01 1.85327104e+02 -3.13915258e+00 -1.21025999e+00 1.36049754e+02 -7.6640 -3.1024 -0.0004 0.0001 0.0003 9.9446 13.4838 30.5437 48.4509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3833 30.2586 48.4474 64.1341 73.9631 120.1223 124.2062 140.7986 208.7702 234.9204 238.0511 257.7701 312.1105 314.3677 352.5222 375.3094 434.2861 476.4669 528.6136 627.0996 686.8995 751.0204 781.3204 805.0935 896.4802 913.7477 959.5240 983.6048 1014.0925 1029.6900 1035.0818 1062.0873 1120.5806 1134.9689 1181.8543 1240.5809 1266.6056 1295.9702 1299.1629 1327.5308 1343.1110 1381.6367 1395.5666 1408.4960 1413.0364 1461.7403 1471.8182 1477.6888 1485.7932 1489.5538 1499.6754 1541.9795 1710.6246 2278.3432 3002.5859 3010.6017 3013.1261 3026.3010 3051.2722 3056.4521 3068.6679 3073.4354 3076.3417 3102.1787 3116.3200 3609.1219 6.0626 3.0676 5.8043 5.9955 1.8668 8.5252 2.5004 6.3571 3.5091 2.7026 3.4457 1.4423 4.9621 4.9254 4.0364 4.7363 2.9198 1.1909 5.5649 5.7573 4.0394 1.0920 9.1811 1.3092 2.2989 1.8507 2.8870 1.8113 3.6807 3.6788 2.3817 2.4425 3.7535 2.8802 1.9091 1.8843 1.4721 1.1118 1.2921 1.1142 1.0961 1.3817 1.2743 1.2722 1.3999 1.0843 1.0677 1.0677 1.0393 1.0797 1.0983 1.8505 10.0421 11.9025 1.0581 1.0504 1.0477 1.0989 1.0990 1.0640 1.0592 1.1030 1.1017 1.1071 1.1058 1.0782 0.0006 0.0017 0.0080 0.0145 0.0060 0.0725 0.0227 0.0743 0.0901 0.0879 0.1150 0.0565 0.2848 0.2868 0.2955 0.3931 0.3245 0.1593 0.9162 1.3340 1.1229 0.3629 3.3022 0.5000 1.0886 0.9104 1.5661 1.0325 2.2302 2.2981 1.5034 1.6234 2.7770 2.1860 1.5711 1.7086 1.3914 1.1001 1.2849 1.1569 1.1650 1.5540 1.4622 1.4870 1.6468 1.3650 1.3627 1.3736 1.3517 1.4114 1.4554 2.5923 17.3135 36.4022 5.6203 5.6091 5.6041 5.9297 6.0286 5.8564 5.8765 6.1389 6.1428 6.2771 6.3273 8.2748 0.4433 1.9705 1.0336 15.0358 2.5675 4.2682 0.7425 5.8135 1.1095 8.8329 9.0294 7.3682 2.3504 10.5814 13.0357 26.1248 3.6260 188.2285 12.6773 1.6648 10.0740 13.6843 33.8436 6.2952 21.1991 5.6616 65.2854 59.7032 11.0181 33.7449 88.2804 3.9868 256.8686 37.2784 0.5952 295.4704 139.8669 21.6917 2.9640 13.5499 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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 -528.7910382 3.526E-9 4.526E-6 0.192111 0.2065029 -528.5845354 -528.5835912 -528.6450693 9.5683764,-0.5103756,-9.0580007,0.9270476,-4.98055,-0.4671637 C01 [X(C8H12I1N1O2)] -0.3590659 -0.2671561 1.2059068 0.1074677 0.0589548 -0.018691 0.1053236 0.2368671 0.0161739 -0.0077117 0.0044964 0.2752686 -1.3995179 -0.5397753 -0.0399152 -1.0234616 -1.5188712 -0.2651928 -0.1176939 -0.3890709 -0.7430053 -0.8760586 -0.1438136 0.3807541 -0.179081 -0.7898867 -0.2582459 0.3810173 -0.0605515 -1.6017007 -1.2889998 -0.5366202 0.4068132 -0.4224019 -1.113255 0.1833758 0.3251813 0.2647868 -0.6944145 0.0279275 0.0449868 -0.012657 -0.0300913 -0.0859759 -0.0087454 -0.1019462 -0.0239747 0.2326363 0.2137125 0.057302 -0.0508169 0.0159934 0.1064637 0.0040311 -0.0187912 0.0108302 0.1983073 0.4843915 0.1730388 -0.0340862 0.154501 0.7872078 0.0160711 0.1670335 0.1567935 0.2414628 0.0949413 0.0177247 -0.0105384 0.0218268 0.0053133 0.0070444 -0.0221549 -0.0113389 0.144621 1.7906122 1.0406619 -0.6942499 1.3285919 1.9418049 0.3390846 -0.4939078 0.1819396 2.1879672 1.5604578 0.1107528 -0.0256555 0.3019025 0.6555223 -0.0671722 -0.2601863 -0.1660586 0.4056977 -0.6902892 0.2041767 -0.0294165 0.3763256 -0.3065278 0.0428088 -0.033119 0.0909645 -0.0575391 0.2608509 -0.3586964 0.0605872 -0.3755265 -0.1564863 -0.0396816 0.039896 -0.0402467 -0.375247 0.0578565 0.0092254 -0.0336986 0.0114471 0.0175264 0.0000485 -0.062107 0.0000886 -0.2288707 -0.1652342 -0.0328788 0.0634001 -0.0276759 0.0207883 0.0046413 0.0995357 0.0138676 0.0335477 0.0495155 0.0037075 -0.0453334 0.0160233 0.0064047 0.0361068 -0.0806694 0.0071959 -0.2316023 -0.2255362 -0.0375407 0.0840908 -0.0107163 0.0041076 0.0013061 0.1193284 0.0082597 0.0290356 -0.1472152 -0.0310891 0.0758828 -0.0376618 -0.0075365 -0.0019306 0.1105471 0.0003689 0.0591217 0.0796052 0.005159 -0.0153724 -0.0092809 -0.0021135 0.0350056 -0.0954067 -0.01185 -0.1159061 -0.1767481 0.0273428 0.0917858 -0.0304635 0.051834 0.0345062 0.1136931 0.0206633 0.0333953 0.063421 0.0395145 -0.0255246 0.0269963 0.0526182 0.0053793 -0.0554591 0.0625353 -0.2154669 0.0288464 -0.0866258 -0.0534128 -0.066199 -0.2050026 -0.0681265 -0.0471484 -0.0888183 0.0562023 0.3434744 -0.1087434 -0.0251425 -0.1318163 0.2174531 0.0134999 -0.0132391 -0.035016 0.2765091 -0.1174034 0.0371903 -0.0553582 -0.0106361 0.0969193 0.008134 0.0235468 0.0956973 -0.0009913 -0.0760778 0.0460455 0.0065553 -0.0039192 -0.0151751 -0.0381226 0.0297615 -0.0915618 0.0909712 208.9055194|-17.9573868|164.4761791|2.0871858|-2.5173281|136.0792191 0.000002572 -0.000001328 0.000001215 -0.000011569 0.000006369 -0.000000557 -0.000001778 0.000003384 0.000005310 -0.000010619 -0.000004544 0.000001154 -0.000006441 0.000000157 -0.000002163 0.000004542 -0.000001765 0.000004644 0.000007345 0.000006824 0.000007522 -0.000003543 0.000003485 0.000000259 0.000014499 -0.000001888 -0.000014314 0.000013258 -0.000008986 -0.000001679 -0.000002369 0.000004935 -0.000000521 -0.000001553 -0.000000374 -0.000003186 0.000001724 0.000001308 0.000002242 0.000001590 -0.000000518 0.000000866 -0.000000599 -0.000000660 -0.000000328 -0.000001875 0.000000210 0.000000671 -0.000003929 -0.000001137 -0.000002536 -0.000000143 -0.000001083 -0.000002212 0.000001312 -0.000001024 0.000002006 0.000000759 0.000000049 0.000003489 -0.000000251 -0.000001912 0.000002548 0.000001402 -0.000003197 0.000000810 -0.000003074 0.000000346 -0.000003554 -0.000001261 0.000001347 -0.000001685 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:2.834,.1862,.3077;-2.3571,1.5949,.4615;-2.3899,.2312,-1.3661;-3.7501,-.1489,.436;-3.4224,-2.6221,.3055;-4.0142,-3.9385,-.2049;-4.3043,-1.4177,-.0329;-3.1381,-5.1482,.127;-2.8015,.5143,-.2496;-1.282,2.3556,-.1384;.0062,1.6866,-.0037;1.0764,1.1436,.1245;-3.2878,-2.6725,1.3929;-2.4298,-2.467,-.1322;-4.1534,-3.874,-1.2909;-5.0128,-4.0795,.2272;-5.2917,-1.5266,.4221;-4.4479,-1.3447,-1.113;-2.1435,-5.0482,-.3206;-3.006,-5.2548,1.2092;-3.5805,-6.0764,-.2477;-3.9142,.1319,1.3928;-1.5072,2.5539,-1.1885;-1.282,3.3014,.4051; 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:2.834,.1862,.3077;-2.3571,1.5949,.4615;-2.3899,.2312,-1.3661;-3.7501,-.1489,.436;-3.4224,-2.6221,.3055;-4.0142,-3.9385,-.2049;-4.3043,-1.4177,-.0329;-3.1381,-5.1482,.127;-2.8015,.5143,-.2496;-1.282,2.3556,-.1384;.0062,1.6866,-.0037;1.0764,1.1436,.1245;-3.2878,-2.6725,1.3929;-2.4298,-2.467,-.1322;-4.1534,-3.874,-1.2909;-5.0128,-4.0795,.2272;-5.2917,-1.5266,.4221;-4.4479,-1.3447,-1.113;-2.1435,-5.0482,-.3206;-3.006,-5.2548,1.2092;-3.5805,-6.0764,-.2477;-3.9142,.1319,1.3928;-1.5072,2.5539,-1.1885;-1.282,3.3014,.4051; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF9/o #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 CONF9 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 -0.0189613141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.380991 0.000000 5.485659 2.280554 0.000000 6.593841 2.232072 2.289594 0.000000 6.857701 4.352265 3.464313 2.498189 0.000000 8.010853 5.814568 4.623133 3.852484 1.530968 0.000000 7.324154 3.621027 2.856772 1.461764 1.530654 2.543302 0.000000 8.009564 6.796405 5.632647 5.046055 2.548310 1.530065 3.911816 0.000000 5.672473 1.367789 1.223172 1.345290 3.245109 4.615263 2.457238 5.684996 0.000000 4.674003 1.447241 2.692245 3.562958 5.436572 6.861962 4.835684 7.734540 2.389964 0.000000 3.216292 2.410375 3.117004 4.203858 5.515037 6.917127 5.312061 7.524490 3.052542 1.457760 0.000000 2.009791 3.479366 3.882002 5.006290 5.869613 7.200799 5.961306 7.572889 3.946432 2.664574 1.206908 0.000000 6.842871 4.465902 4.104812 2.738202 1.096837 2.164170 2.154247 2.784601 3.618014 5.625851 5.639355 5.934409 0.000000 5.910992 4.105666 2.967153 2.727515 1.095848 2.163621 2.150485 2.785290 3.006659 4.957326 4.816922 5.039416 1.761902 0.000000 8.237975 6.017220 4.468585 4.125684 2.156486 1.096818 2.763870 2.159865 4.708453 6.955742 7.062573 7.384537 3.065296 2.508644 0.000000 8.931658 6.269500 5.291510 4.133684 2.158635 1.097156 2.766728 2.160309 5.120578 7.447418 7.647997 8.023106 2.512867 3.066180 1.756547 0.000000 8.304998 4.284525 3.835069 2.067507 2.169829 2.800475 1.092624 4.223910 3.288988 5.609266 6.210764 6.911675 2.504283 3.063019 3.121012 2.575492 0.000000 7.575467 3.935983 2.604376 2.077580 2.166981 2.782236 1.092101 4.209516 2.629079 4.966461 5.500772 6.183964 3.064111 2.508836 2.552618 3.097484 1.761175 0.000000 7.250462 6.692430 5.387583 5.211217 2.813126 2.178159 4.234692 1.095187 5.601797 7.456071 7.076718 6.993232 3.144758 2.603932 2.521909 3.077574 4.781716 4.433332 0.000000 8.032587 6.920910 6.091609 5.217436 2.814461 2.179125 4.236958 1.095342 5.954237 7.918814 7.663425 7.666990 2.604167 3.146979 3.077896 2.524478 4.443396 4.770820 1.768213 0.000000 8.981864 7.800565 6.515653 5.969194 3.501921 2.181840 4.719497 1.094448 6.636605 8.740410 8.555025 8.599669 3.790018 3.790197 2.503371 2.502962 4.906929 4.887753 1.768431 1.768502 0.000000 6.835101 2.330801 3.153578 1.010565 3.001381 4.373865 2.141459 5.484843 2.020391 3.770788 4.442679 5.247731 2.873461 3.359025 4.827696 4.505657 2.364323 2.957073 5.736242 5.465800 6.430033 0.000000 5.166276 2.089117 2.491106 3.869732 5.717569 7.028802 4.993249 7.981982 2.591628 1.092139 2.108622 3.223041 6.094984 5.213029 6.952028 7.635117 5.793657 4.883875 7.677910 8.304877 8.925537 4.280564 0.000000 5.162883 2.017650 3.713614 4.242276 6.299074 7.762303 5.620993 8.655475 3.241175 1.090819 2.105751 3.208870 6.378510 5.905908 7.912512 8.272094 6.275881 5.823545 8.425252 8.765104 9.677395 4.236715 1.774636 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:-3.2235,-.8567,-.0262;.9292,2.5215,-.572;1.5924,1.4081,1.3045;2.9123,1.4972,-.5642;3.6283,-.8828,-.3107;4.7267,-1.8109,.2146;3.9552,.5946,-.0799;4.4074,-3.2903,-.0099;1.8054,1.7616,.1531;-.3366,2.8181,.0638;-1.2439,1.6773,.0402;-2.0037,.7403,.0037;3.4804,-1.0529,-1.3841;2.6781,-1.1154,.1833;4.8729,-1.6261,1.2858;5.6768,-1.5625,-.2747;4.881,.8663,-.5926;4.1017,.7885,.9849;3.4784,-3.5735,.4963;4.2851,-3.5104,-1.0759;5.2054,-3.9336,.3737;2.9073,1.7585,-1.5404;-.168,3.1573,1.0882;-.7453,3.6458,-.5173; 0.6902608 0.1910703 0.1541726 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 -528.791038230067 -528.791038230038 0.000000000029 -528.791038230054 -0.000000000016 -528.791038230 3 5.183833796453e+02 -2.507178117417e+03 8.210278897814e+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. PT177.100S 2022-12-15T12:24:41.000 -19.17198 -19.10672 -14.34148 -10.32681 -10.25364 -10.20313 -10.20165 -10.18320 -10.15982 -10.15932 -10.15087 -1.11561 -1.02481 -0.93654 -0.80277 -0.78935 -0.75218 -0.72115 -0.69000 -0.64385 -0.59311 -0.57909 -0.57140 -0.51705 -0.50120 -0.47145 -0.45801 -0.45385 -0.45089 -0.43832 -0.41971 -0.40847 -0.38729 -0.38315 -0.35202 -0.34995 -0.33398 -0.33265 -0.32770 -0.32468 -0.31961 -0.29850 -0.26572 -0.25833 -0.25270 -0.03026 0.00094 0.01204 0.01897 0.02337 0.02848 0.02949 0.03524 0.03908 0.04361 0.05317 0.05528 0.06329 0.06894 0.07147 0.07725 0.08158 0.09245 0.09434 0.09715 0.11011 0.11076 0.11405 0.11885 0.13044 0.14179 0.14747 0.15176 0.15488 0.15761 0.16592 0.17049 0.17929 0.18348 0.18424 0.19252 0.19448 0.19635 0.20174 0.20951 0.21416 0.22026 0.22441 0.23547 0.23683 0.24203 0.24886 0.25126 0.25366 0.26601 0.27084 0.27505 0.28044 0.28632 0.28970 0.29336 0.30383 0.30964 0.31267 0.31474 0.33161 0.34257 0.35178 0.36493 0.37041 0.39786 0.39897 0.40864 0.41841 0.42612 0.43955 0.44924 0.47637 0.48998 0.49367 0.52327 0.52663 0.52868 0.53578 0.54452 0.56030 0.56715 0.57430 0.59231 0.59758 0.60890 0.61732 0.63514 0.63997 0.64610 0.66014 0.66295 0.66827 0.67008 0.68233 0.69010 0.69162 0.69640 0.71275 0.71385 0.71971 0.73358 0.73935 0.75212 0.76203 0.77472 0.80216 0.82686 0.86198 0.87747 0.88072 0.90170 0.91251 0.93254 0.96822 0.97940 0.98976 1.03433 1.03905 1.05088 1.08775 1.09654 1.11310 1.12465 1.14919 1.16707 1.17698 1.19250 1.21603 1.24272 1.26438 1.26523 1.27778 1.28342 1.30526 1.33384 1.34622 1.37521 1.38956 1.40436 1.41582 1.46558 1.47103 1.48319 1.52084 1.54230 1.55270 1.56192 1.57175 1.58079 1.59579 1.60160 1.60805 1.61659 1.65183 1.66798 1.67697 1.68199 1.69330 1.70085 1.71260 1.73035 1.73229 1.74998 1.76564 1.77350 1.78763 1.80343 1.81591 1.83713 1.86978 1.87641 1.90259 1.91436 1.94743 1.96275 2.01915 2.02739 2.04526 2.07423 2.09410 2.12419 2.14658 2.15282 2.17092 2.20250 2.25907 2.28140 2.30628 2.33226 2.35033 2.35556 2.38101 2.39452 2.45578 2.46227 2.47583 2.50924 2.51703 2.53820 2.54292 2.56884 2.58019 2.59330 2.61001 2.63384 2.64671 2.67647 2.68616 2.70466 2.70734 2.71668 2.74427 2.76478 2.76765 2.77935 2.78302 2.79612 2.83020 2.84571 2.86609 2.88133 2.90625 2.91739 2.92620 2.93763 2.95022 2.95287 2.98987 3.01070 3.05775 3.06819 3.08122 3.18258 3.21131 3.22448 3.34624 3.36523 3.37131 3.44087 3.47809 3.60045 3.64212 3.79612 3.80937 3.81493 3.81762 3.85244 3.87176 3.87450 3.88696 3.95024 4.07098 4.10067 4.12002 4.21445 4.34742 4.81747 4.92099 5.03354 5.07907 5.21874 5.39024 5.69329 5.84946 11.96310 23.34968 23.82053 23.86976 23.87967 23.89183 23.91820 23.97740 24.87511 35.61088 49.90362 50.01579 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 0.461612 -0.145467 -0.448063 -0.333577 -0.038273 -0.236417 -0.322339 -0.586732 0.174488 -0.113874 1.922803 -2.458150 0.143796 0.157431 0.147908 0.146324 0.165060 0.179173 0.144868 0.142310 0.145702 0.320275 0.220307 0.210835 -0.00000 0.9808 -0.4457 -3.0868 3.2694 -67.9934 -78.6590 -90.2133 3.6500 -7.5927 -3.1024 10.9618 0.2963 -11.2581 3.6500 -7.5927 -3.1024 -178.0356 -20.7772 -14.3691 -93.3759 -36.9554 -21.6632 -66.5716 -17.7674 -0.8658 -10.5101 -4623.1681 -1705.5542 -240.0266 362.8736 -57.3640 234.6362 2.8193 -25.4243 -15.8365 -1093.6730 -859.8629 -336.9487 -32.9429 -3.5959 80.6567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-15T00:00:00.000 0 Wavefunction iodocarb CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7910382 RMSD=6.960e-10 Dipole=-0.3590658,-0.2671562,1.2059071 Quadrupole=9.5683787,-0.5103768,-9.0580019,0.9270477,-4.9805511,-0.4671635 PG=C01 [X(C8H12I1N1O2)] 0 2.8339505941 0.1861735869 0.3076830296 0 -2.3570877548 1.5949078286 0.4614700917 0 -2.3899218538 0.2311657371 -1.3661123686 0 -3.7501194611 -0.1489264277 0.4360065611 0 -3.4223845914 -2.6220862424 0.3055441634 0 -4.0142469817 -3.9385380853 -0.2048651012 0 -4.3043165689 -1.4176914695 -0.0328808158 0 -3.1380737068 -5.1481882588 0.1270479496 0 -2.8015327533 0.5143230713 -0.2496228376 0 -1.2819572022 2.3556417048 -0.1384327617 0 0.0061885495 1.6866097177 -0.0037419941 0 1.0763942778 1.1436244452 0.1245296634 0 -3.2877552918 -2.6724725544 1.3929202249 0 -2.4298138864 -2.4669579686 -0.1322025322 0 -4.1534321482 -3.8740291578 -1.2909021989 0 -5.0128460279 -4.0794816417 0.2272062028 0 -5.2917144876 -1.5265610464 0.4221128898 0 -4.4479229975 -1.3447017352 -1.1130354088 0 -2.1435390229 -5.0482430031 -0.3205528031 0 -3.006025753 -5.2548250215 1.2091593208 0 -3.5805251927 -6.0764049452 -0.2477403496 0 -3.9142467073 0.1318607235 1.3928050035 0 -1.507220198 2.5538618874 -1.1885432399 0 -1.282042914 3.3013712698 0.4051493547 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:2.834,.1862,.3077;-2.3571,1.5949,.4615;-2.3899,.2312,-1.3661;-3.7501,-.1489,.436;-3.4224,-2.6221,.3055;-4.0142,-3.9385,-.2049;-4.3043,-1.4177,-.0329;-3.1381,-5.1482,.127;-2.8015,.5143,-.2496;-1.282,2.3556,-.1384;.0062,1.6866,-.0037;1.0764,1.1436,.1245;-3.2878,-2.6725,1.3929;-2.4298,-2.467,-.1322;-4.1534,-3.874,-1.2909;-5.0128,-4.0795,.2272;-5.2917,-1.5266,.4221;-4.4479,-1.3447,-1.113;-2.1435,-5.0482,-.3206;-3.006,-5.2548,1.2092;-3.5805,-6.0764,-.2477;-3.9142,.1319,1.3928;-1.5072,2.5539,-1.1885;-1.282,3.3014,.4051; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF9/o #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 CONF9 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 -0.0189613141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.380991 0.000000 5.485659 2.280554 0.000000 6.593841 2.232072 2.289594 0.000000 6.857701 4.352265 3.464313 2.498189 0.000000 8.010853 5.814568 4.623133 3.852484 1.530968 0.000000 7.324154 3.621027 2.856772 1.461764 1.530654 2.543302 0.000000 8.009564 6.796405 5.632647 5.046055 2.548310 1.530065 3.911816 0.000000 5.672473 1.367789 1.223172 1.345290 3.245109 4.615263 2.457238 5.684996 0.000000 4.674003 1.447241 2.692245 3.562958 5.436572 6.861962 4.835684 7.734540 2.389964 0.000000 3.216292 2.410375 3.117004 4.203858 5.515037 6.917127 5.312061 7.524490 3.052542 1.457760 0.000000 2.009791 3.479366 3.882002 5.006290 5.869613 7.200799 5.961306 7.572889 3.946432 2.664574 1.206908 0.000000 6.842871 4.465902 4.104812 2.738202 1.096837 2.164170 2.154247 2.784601 3.618014 5.625851 5.639355 5.934409 0.000000 5.910992 4.105666 2.967153 2.727515 1.095848 2.163621 2.150485 2.785290 3.006659 4.957326 4.816922 5.039416 1.761902 0.000000 8.237975 6.017220 4.468585 4.125684 2.156486 1.096818 2.763870 2.159865 4.708453 6.955742 7.062573 7.384537 3.065296 2.508644 0.000000 8.931658 6.269500 5.291510 4.133684 2.158635 1.097156 2.766728 2.160309 5.120578 7.447418 7.647997 8.023106 2.512867 3.066180 1.756547 0.000000 8.304998 4.284525 3.835069 2.067507 2.169829 2.800475 1.092624 4.223910 3.288988 5.609266 6.210764 6.911675 2.504283 3.063019 3.121012 2.575492 0.000000 7.575467 3.935983 2.604376 2.077580 2.166981 2.782236 1.092101 4.209516 2.629079 4.966461 5.500772 6.183964 3.064111 2.508836 2.552618 3.097484 1.761175 0.000000 7.250462 6.692430 5.387583 5.211217 2.813126 2.178159 4.234692 1.095187 5.601797 7.456071 7.076718 6.993232 3.144758 2.603932 2.521909 3.077574 4.781716 4.433332 0.000000 8.032587 6.920910 6.091609 5.217436 2.814461 2.179125 4.236958 1.095342 5.954237 7.918814 7.663425 7.666990 2.604167 3.146979 3.077896 2.524478 4.443396 4.770820 1.768213 0.000000 8.981864 7.800565 6.515653 5.969194 3.501921 2.181840 4.719497 1.094448 6.636605 8.740410 8.555025 8.599669 3.790018 3.790197 2.503371 2.502962 4.906929 4.887753 1.768431 1.768502 0.000000 6.835101 2.330801 3.153578 1.010565 3.001381 4.373865 2.141459 5.484843 2.020391 3.770788 4.442679 5.247731 2.873461 3.359025 4.827696 4.505657 2.364323 2.957073 5.736242 5.465800 6.430033 0.000000 5.166276 2.089117 2.491106 3.869732 5.717569 7.028802 4.993249 7.981982 2.591628 1.092139 2.108622 3.223041 6.094984 5.213029 6.952028 7.635117 5.793657 4.883875 7.677910 8.304877 8.925537 4.280564 0.000000 5.162883 2.017650 3.713614 4.242276 6.299074 7.762303 5.620993 8.655475 3.241175 1.090819 2.105751 3.208870 6.378510 5.905908 7.912512 8.272094 6.275881 5.823545 8.425252 8.765104 9.677395 4.236715 1.774636 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:-3.2235,-.8567,-.0262;.9292,2.5215,-.572;1.5924,1.4081,1.3045;2.9123,1.4972,-.5642;3.6283,-.8828,-.3107;4.7267,-1.8109,.2146;3.9552,.5946,-.0799;4.4074,-3.2903,-.0099;1.8054,1.7616,.1531;-.3366,2.8181,.0638;-1.2439,1.6773,.0402;-2.0037,.7403,.0037;3.4804,-1.0529,-1.3841;2.6781,-1.1154,.1833;4.8729,-1.6261,1.2858;5.6768,-1.5625,-.2747;4.881,.8663,-.5926;4.1017,.7885,.9849;3.4784,-3.5735,.4963;4.2851,-3.5104,-1.0759;5.2054,-3.9336,.3737;2.9073,1.7585,-1.5404;-.168,3.1573,1.0882;-.7453,3.6458,-.5173; 0.6902608 0.1910703 0.1541726 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 -528.791038230067 -528.791038230051 0.000000000016 -528.791038230052 -0.000000000001 -528.791038230 3 5.183833796453e+02 -2.507178117417e+03 8.210278897814e+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 4.9524 250.35 0.0033 0.000 45 46 0.70051 -528.609040825 2 Singlet-A 5.1062 242.81 0.0046 0.000 43 46 -0.15540 44 46 0.68752 3 Singlet-A 5.7132 217.01 0.0003 0.000 45 47 0.59221 45 48 0.30964 45 50 -0.12331 4 Singlet-A 5.9108 209.76 0.0025 0.000 43 46 0.68579 44 46 0.15069 5 Singlet-A 6.1395 201.94 0.0716 0.000 44 47 0.55887 44 48 0.19191 45 52 0.21493 45 53 -0.16489 45 55 -0.11172 6 Singlet-A 6.2947 196.97 0.0068 0.000 43 47 -0.11642 45 47 -0.29852 45 48 0.54965 45 49 0.26712 7 Singlet-A 6.3970 193.81 0.0035 0.000 43 47 0.60588 44 47 0.16961 44 48 -0.20265 45 48 0.10593 8 Singlet-A 6.4735 191.53 0.0087 0.000 43 47 0.26023 44 47 -0.21418 44 48 0.51728 44 49 0.26315 44 50 0.11705 9 Singlet-A 6.6037 187.75 0.0003 0.000 44 49 0.10725 44 51 0.18831 44 52 0.44330 44 53 -0.31270 44 54 0.18212 44 55 -0.20669 10 Singlet-A 6.6881 185.38 0.0005 0.000 39 46 0.15617 42 46 0.67501 PT2462S 2022-12-15T12:29:54.000 -19.17198 -19.10672 -14.34148 -10.32681 -10.25364 -10.20313 -10.20165 -10.18320 -10.15982 -10.15932 -10.15087 -1.11561 -1.02481 -0.93654 -0.80277 -0.78935 -0.75218 -0.72115 -0.69000 -0.64385 -0.59311 -0.57909 -0.57140 -0.51705 -0.50120 -0.47145 -0.45801 -0.45385 -0.45089 -0.43832 -0.41971 -0.40847 -0.38729 -0.38315 -0.35202 -0.34995 -0.33398 -0.33265 -0.32770 -0.32468 -0.31961 -0.29850 -0.26572 -0.25833 -0.25270 -0.03026 0.00094 0.01204 0.01897 0.02337 0.02848 0.02949 0.03524 0.03908 0.04361 0.05317 0.05528 0.06329 0.06894 0.07147 0.07725 0.08158 0.09245 0.09434 0.09715 0.11011 0.11076 0.11405 0.11885 0.13044 0.14179 0.14747 0.15176 0.15488 0.15761 0.16592 0.17049 0.17929 0.18348 0.18424 0.19252 0.19448 0.19635 0.20174 0.20951 0.21416 0.22026 0.22441 0.23547 0.23683 0.24203 0.24886 0.25126 0.25366 0.26601 0.27084 0.27505 0.28044 0.28632 0.28970 0.29336 0.30383 0.30964 0.31267 0.31474 0.33161 0.34257 0.35178 0.36493 0.37041 0.39786 0.39897 0.40864 0.41841 0.42612 0.43955 0.44924 0.47637 0.48998 0.49367 0.52327 0.52663 0.52868 0.53578 0.54452 0.56030 0.56715 0.57430 0.59231 0.59758 0.60890 0.61732 0.63514 0.63997 0.64610 0.66014 0.66295 0.66827 0.67008 0.68233 0.69010 0.69162 0.69640 0.71275 0.71385 0.71971 0.73358 0.73935 0.75212 0.76203 0.77472 0.80216 0.82686 0.86198 0.87747 0.88072 0.90170 0.91251 0.93254 0.96822 0.97940 0.98976 1.03433 1.03905 1.05088 1.08775 1.09654 1.11310 1.12465 1.14919 1.16707 1.17698 1.19250 1.21603 1.24272 1.26438 1.26523 1.27778 1.28342 1.30526 1.33384 1.34622 1.37521 1.38956 1.40436 1.41582 1.46558 1.47103 1.48319 1.52084 1.54230 1.55270 1.56192 1.57175 1.58079 1.59579 1.60160 1.60805 1.61659 1.65183 1.66798 1.67697 1.68199 1.69330 1.70085 1.71260 1.73035 1.73229 1.74998 1.76564 1.77350 1.78763 1.80343 1.81591 1.83713 1.86978 1.87641 1.90259 1.91436 1.94743 1.96275 2.01915 2.02739 2.04526 2.07423 2.09410 2.12419 2.14658 2.15282 2.17092 2.20250 2.25907 2.28140 2.30628 2.33226 2.35033 2.35556 2.38101 2.39452 2.45578 2.46227 2.47583 2.50924 2.51703 2.53820 2.54292 2.56884 2.58019 2.59330 2.61001 2.63384 2.64671 2.67647 2.68616 2.70466 2.70734 2.71668 2.74427 2.76478 2.76765 2.77935 2.78302 2.79612 2.83020 2.84571 2.86609 2.88133 2.90625 2.91739 2.92620 2.93763 2.95022 2.95287 2.98987 3.01070 3.05775 3.06819 3.08122 3.18258 3.21131 3.22448 3.34624 3.36523 3.37131 3.44087 3.47809 3.60045 3.64212 3.79612 3.80937 3.81493 3.81762 3.85244 3.87176 3.87450 3.88696 3.95024 4.07098 4.10067 4.12002 4.21445 4.34742 4.81747 4.92099 5.03354 5.07907 5.21874 5.39024 5.69329 5.84946 11.96310 23.34968 23.82053 23.86976 23.87967 23.89183 23.91820 23.97740 24.87511 35.61088 49.90362 50.01579 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 0.461612 -0.145467 -0.448063 -0.333577 -0.038273 -0.236417 -0.322339 -0.586732 0.174488 -0.113874 1.922803 -2.458150 0.143796 0.157431 0.147908 0.146324 0.165060 0.179173 0.144868 0.142310 0.145702 0.320275 0.220307 0.210835 -0.00000 0.9808 -0.4457 -3.0868 3.2694 -67.9934 -78.6590 -90.2133 3.6500 -7.5927 -3.1024 10.9618 0.2963 -11.2581 3.6500 -7.5927 -3.1024 -178.0356 -20.7772 -14.3691 -93.3759 -36.9554 -21.6632 -66.5716 -17.7674 -0.8658 -10.5101 -4623.1681 -1705.5542 -240.0266 362.8736 -57.3640 234.6362 2.8193 -25.4243 -15.8365 -1093.6730 -859.8629 -336.9487 -32.9429 -3.5959 80.6567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum iodocarb CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7910382 RMSD=8.296e-10 PG=C01 [X(C8H12I1N1O2)] 0 2.8339505941 0.1861735869 0.3076830296 0 -2.3570877548 1.5949078286 0.4614700917 0 -2.3899218538 0.2311657371 -1.3661123686 0 -3.7501194611 -0.1489264277 0.4360065611 0 -3.4223845914 -2.6220862424 0.3055441634 0 -4.0142469817 -3.9385380853 -0.2048651012 0 -4.3043165689 -1.4176914695 -0.0328808158 0 -3.1380737068 -5.1481882588 0.1270479496 0 -2.8015327533 0.5143230713 -0.2496228376 0 -1.2819572022 2.3556417048 -0.1384327617 0 0.0061885495 1.6866097177 -0.0037419941 0 1.0763942778 1.1436244452 0.1245296634 0 -3.2877552918 -2.6724725544 1.3929202249 0 -2.4298138864 -2.4669579686 -0.1322025322 0 -4.1534321482 -3.8740291578 -1.2909021989 0 -5.0128460279 -4.0794816417 0.2272062028 0 -5.2917144876 -1.5265610464 0.4221128898 0 -4.4479229975 -1.3447017352 -1.1130354088 0 -2.1435390229 -5.0482430031 -0.3205528031 0 -3.006025753 -5.2548250215 1.2091593208 0 -3.5805251927 -6.0764049452 -0.2477403496 0 -3.9142467073 0.1318607235 1.3928050035 0 -1.507220198 2.5538618874 -1.1885432399 0 -1.282042914 3.3013712698 0.4051493547 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:2.834,.1862,.3077;-2.3571,1.5949,.4615;-2.3899,.2312,-1.3661;-3.7501,-.1489,.436;-3.4224,-2.6221,.3055;-4.0142,-3.9385,-.2049;-4.3043,-1.4177,-.0329;-3.1381,-5.1482,.127;-2.8015,.5143,-.2496;-1.282,2.3556,-.1384;.0062,1.6866,-.0037;1.0764,1.1436,.1245;-3.2878,-2.6725,1.3929;-2.4298,-2.467,-.1322;-4.1534,-3.874,-1.2909;-5.0128,-4.0795,.2272;-5.2917,-1.5266,.4221;-4.4479,-1.3447,-1.113;-2.1435,-5.0482,-.3206;-3.006,-5.2548,1.2092;-3.5805,-6.0764,-.2477;-3.9142,.1319,1.3928;-1.5072,2.5539,-1.1885;-1.282,3.3014,.4051; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/octanol/CONF9/o #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 CONF9 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 -0.0189613141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.380991 0.000000 5.485659 2.280554 0.000000 6.593841 2.232072 2.289594 0.000000 6.857701 4.352265 3.464313 2.498189 0.000000 8.010853 5.814568 4.623133 3.852484 1.530968 0.000000 7.324154 3.621027 2.856772 1.461764 1.530654 2.543302 0.000000 8.009564 6.796405 5.632647 5.046055 2.548310 1.530065 3.911816 0.000000 5.672473 1.367789 1.223172 1.345290 3.245109 4.615263 2.457238 5.684996 0.000000 4.674003 1.447241 2.692245 3.562958 5.436572 6.861962 4.835684 7.734540 2.389964 0.000000 3.216292 2.410375 3.117004 4.203858 5.515037 6.917127 5.312061 7.524490 3.052542 1.457760 0.000000 2.009791 3.479366 3.882002 5.006290 5.869613 7.200799 5.961306 7.572889 3.946432 2.664574 1.206908 0.000000 6.842871 4.465902 4.104812 2.738202 1.096837 2.164170 2.154247 2.784601 3.618014 5.625851 5.639355 5.934409 0.000000 5.910992 4.105666 2.967153 2.727515 1.095848 2.163621 2.150485 2.785290 3.006659 4.957326 4.816922 5.039416 1.761902 0.000000 8.237975 6.017220 4.468585 4.125684 2.156486 1.096818 2.763870 2.159865 4.708453 6.955742 7.062573 7.384537 3.065296 2.508644 0.000000 8.931658 6.269500 5.291510 4.133684 2.158635 1.097156 2.766728 2.160309 5.120578 7.447418 7.647997 8.023106 2.512867 3.066180 1.756547 0.000000 8.304998 4.284525 3.835069 2.067507 2.169829 2.800475 1.092624 4.223910 3.288988 5.609266 6.210764 6.911675 2.504283 3.063019 3.121012 2.575492 0.000000 7.575467 3.935983 2.604376 2.077580 2.166981 2.782236 1.092101 4.209516 2.629079 4.966461 5.500772 6.183964 3.064111 2.508836 2.552618 3.097484 1.761175 0.000000 7.250462 6.692430 5.387583 5.211217 2.813126 2.178159 4.234692 1.095187 5.601797 7.456071 7.076718 6.993232 3.144758 2.603932 2.521909 3.077574 4.781716 4.433332 0.000000 8.032587 6.920910 6.091609 5.217436 2.814461 2.179125 4.236958 1.095342 5.954237 7.918814 7.663425 7.666990 2.604167 3.146979 3.077896 2.524478 4.443396 4.770820 1.768213 0.000000 8.981864 7.800565 6.515653 5.969194 3.501921 2.181840 4.719497 1.094448 6.636605 8.740410 8.555025 8.599669 3.790018 3.790197 2.503371 2.502962 4.906929 4.887753 1.768431 1.768502 0.000000 6.835101 2.330801 3.153578 1.010565 3.001381 4.373865 2.141459 5.484843 2.020391 3.770788 4.442679 5.247731 2.873461 3.359025 4.827696 4.505657 2.364323 2.957073 5.736242 5.465800 6.430033 0.000000 5.166276 2.089117 2.491106 3.869732 5.717569 7.028802 4.993249 7.981982 2.591628 1.092139 2.108622 3.223041 6.094984 5.213029 6.952028 7.635117 5.793657 4.883875 7.677910 8.304877 8.925537 4.280564 0.000000 5.162883 2.017650 3.713614 4.242276 6.299074 7.762303 5.620993 8.655475 3.241175 1.090819 2.105751 3.208870 6.378510 5.905908 7.912512 8.272094 6.275881 5.823545 8.425252 8.765104 9.677395 4.236715 1.774636 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:-3.2235,-.8567,-.0262;.9292,2.5215,-.572;1.5924,1.4081,1.3045;2.9123,1.4972,-.5642;3.6283,-.8828,-.3107;4.7267,-1.8109,.2146;3.9552,.5946,-.0799;4.4074,-3.2903,-.0099;1.8054,1.7616,.1531;-.3366,2.8181,.0638;-1.2439,1.6773,.0402;-2.0037,.7403,.0037;3.4804,-1.0529,-1.3841;2.6781,-1.1154,.1833;4.8729,-1.6261,1.2858;5.6768,-1.5625,-.2747;4.881,.8663,-.5926;4.1017,.7885,.9849;3.4784,-3.5735,.4963;4.2851,-3.5104,-1.0759;5.2054,-3.9336,.3737;2.9073,1.7585,-1.5404;-.168,3.1573,1.0882;-.7453,3.6458,-.5173; 0.6902608 0.1910703 0.1541726 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= 608 608 608 608 608 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.794208356077 -528.832242425058 -0.038034068981 -528.832147450048 0.000094975010 -528.832536345140 -0.000388895092 -528.832586790439 -0.000050445299 -528.832592081769 -0.000005291330 -528.832592352259 -0.000000270490 -528.832592380335 -0.000000028076 -528.832592383436 -0.000000003102 -528.832592383776 -0.000000000340 -528.832592383829 -0.000000000053 -528.832592383813 0.000000000016 -528.832592384 12 5.181967756961e+02 -2.507214997576e+03 8.212098197360e+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. PT2006.300S 2022-12-15T12:34:07.000 -19.17143 -19.10489 -14.34004 -10.32312 -10.25173 -10.20348 -10.20004 -10.18291 -10.15890 -10.15828 -10.14979 -1.11162 -1.02097 -0.93415 -0.80055 -0.78781 -0.74894 -0.71929 -0.68714 -0.64255 -0.59156 -0.57842 -0.56913 -0.51572 -0.49975 -0.47057 -0.45677 -0.45260 -0.44930 -0.43649 -0.41876 -0.40780 -0.38636 -0.38265 -0.35159 -0.34942 -0.33330 -0.33223 -0.32674 -0.32442 -0.31910 -0.29725 -0.26524 -0.25700 -0.25141 -0.02815 -0.00090 0.01023 0.01792 0.02187 0.02637 0.02782 0.03461 0.03752 0.04177 0.05099 0.05403 0.06161 0.06659 0.06974 0.07560 0.07908 0.09089 0.09194 0.09458 0.10759 0.10778 0.11102 0.11546 0.12830 0.13816 0.14480 0.14740 0.15273 0.15448 0.16200 0.16668 0.17281 0.17678 0.17929 0.18749 0.18929 0.18961 0.19745 0.20366 0.20700 0.21336 0.21531 0.22562 0.22961 0.23474 0.23942 0.24332 0.24520 0.25732 0.25808 0.26395 0.26909 0.27139 0.27850 0.28300 0.29028 0.29785 0.29881 0.30532 0.30901 0.31693 0.32898 0.33231 0.33810 0.34620 0.34859 0.35638 0.35903 0.36640 0.36895 0.37380 0.38109 0.38706 0.39148 0.39900 0.41116 0.41668 0.41741 0.42166 0.43413 0.44708 0.45442 0.45660 0.46147 0.47064 0.48257 0.48915 0.50462 0.50575 0.51337 0.52284 0.52517 0.53716 0.54394 0.55510 0.55673 0.56497 0.57341 0.57897 0.58685 0.59375 0.60123 0.60768 0.61162 0.62027 0.62698 0.63165 0.63773 0.64020 0.64311 0.64941 0.65659 0.65990 0.67200 0.68114 0.68308 0.68948 0.70645 0.71572 0.72244 0.72481 0.73481 0.75299 0.76161 0.76732 0.77234 0.77417 0.78904 0.80555 0.81249 0.82977 0.84246 0.85482 0.86092 0.87836 0.89838 0.90113 0.90832 0.92431 0.92806 0.93504 0.94972 0.95424 0.97290 0.98204 0.99919 1.01036 1.01323 1.04550 1.04842 1.05595 1.07095 1.07345 1.08052 1.09082 1.09780 1.10874 1.11609 1.12146 1.14129 1.14340 1.15031 1.15700 1.16903 1.17315 1.17766 1.18501 1.19500 1.19715 1.19950 1.21543 1.22398 1.24533 1.25162 1.26073 1.26526 1.27120 1.27517 1.29724 1.30566 1.31188 1.32392 1.33996 1.34833 1.35812 1.35921 1.37119 1.37874 1.39233 1.40635 1.40992 1.42331 1.43280 1.43692 1.44700 1.46271 1.46769 1.48544 1.49520 1.50668 1.51801 1.52637 1.53049 1.53756 1.55029 1.56363 1.57015 1.57887 1.59161 1.60634 1.62041 1.62600 1.64065 1.64386 1.66591 1.66633 1.68118 1.73934 1.74900 1.75987 1.76708 1.77779 1.80454 1.81886 1.83587 1.85016 1.88230 1.88796 1.89723 1.90657 1.91474 1.92325 1.94210 1.96308 1.97412 1.97846 2.01006 2.03468 2.04376 2.06289 2.08077 2.12635 2.14004 2.15030 2.18189 2.20835 2.23297 2.26664 2.28130 2.31047 2.32336 2.33793 2.35754 2.36967 2.37823 2.39633 2.41137 2.45116 2.47328 2.55912 2.64578 2.65181 2.66874 2.67498 2.70161 2.70682 2.71448 2.71721 2.72530 2.75569 2.77549 2.79777 2.81389 2.82815 2.84647 2.85516 2.86652 2.88371 2.89986 2.90985 2.92045 2.93672 2.94970 2.95764 2.97265 2.98321 2.99160 3.00978 3.03619 3.04093 3.06207 3.07712 3.08165 3.10226 3.10483 3.10922 3.11777 3.12528 3.14326 3.15293 3.15971 3.17492 3.18100 3.21097 3.21544 3.22243 3.23619 3.24468 3.26147 3.28138 3.28939 3.29473 3.31503 3.33662 3.34681 3.39286 3.39778 3.41567 3.46722 3.49912 3.53091 3.54620 3.56907 3.58290 3.59691 3.60741 3.61583 3.64616 3.65221 3.67645 3.67748 3.68374 3.71536 3.74455 3.78442 3.79681 3.81576 3.82844 3.85428 3.87728 3.88777 3.91571 3.92824 3.93828 3.94675 3.98273 3.98738 4.04557 4.05495 4.08500 4.10793 4.11387 4.13660 4.14361 4.14711 4.18114 4.18767 4.22106 4.22525 4.23506 4.27340 4.31005 4.31591 4.32207 4.34774 4.35425 4.36741 4.37656 4.39415 4.42523 4.45229 4.47643 4.48921 4.50437 4.52060 4.53669 4.54523 4.56786 4.59496 4.60481 4.62326 4.64518 4.65719 4.67219 4.71557 4.73844 4.77280 4.79746 4.81611 4.82344 4.85057 4.90022 4.96555 5.07833 5.10865 5.11707 5.15622 5.20882 5.25646 5.27176 5.28755 5.34871 5.38443 5.39515 5.42802 5.45700 5.46454 5.53039 5.55271 5.57214 5.59795 5.60044 5.67370 5.69910 5.73082 5.77937 5.79507 5.80472 5.83367 5.84417 5.88574 5.90747 5.97349 5.99463 6.05441 6.15405 6.28635 6.33219 6.44832 6.72669 6.97525 6.98828 6.99514 7.08981 7.11150 7.11985 7.15915 7.19844 7.25584 7.27068 7.29620 7.31649 7.32500 7.34352 7.35835 7.36989 7.39129 7.41445 7.42617 7.55563 7.60918 7.62659 7.66748 7.67361 7.68991 7.76736 7.81672 7.90258 8.03959 8.04400 8.08888 8.09669 8.13162 8.16888 8.20081 8.24272 8.29474 8.36910 8.39360 8.45681 8.54337 8.66002 10.37704 10.64471 10.82058 11.19261 11.36166 12.68017 14.40191 14.41389 14.44879 14.47594 14.54819 14.68230 14.81535 14.97306 15.09740 15.17357 23.87507 24.23786 24.37568 24.49088 24.53760 24.66036 25.19474 26.75002 36.16402 50.21371 50.48050 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 0.592204 -0.643695 -0.786628 -0.863207 -0.262038 -0.184327 0.076453 -0.551819 1.130033 -0.261344 -0.056661 -0.223492 0.150515 0.164931 0.154377 0.153503 0.150810 0.168676 0.156268 0.155596 0.146274 0.259698 0.192960 0.180913 -0.00000 0.9855 -0.4690 -3.1140 3.2997 -67.6023 -78.3089 -89.9105 4.1035 -7.5850 -3.2738 11.0050 0.2983 -11.3033 4.1035 -7.5850 -3.2738 -179.5067 -20.3042 -14.2426 -93.5016 -37.4885 -21.5400 -66.3666 -17.5588 -1.4563 -10.6044 -4606.0992 -1704.2264 -239.3409 369.2734 -57.1082 239.1626 1.0101 -25.0530 -15.9859 -1089.7493 -858.3311 -336.0529 -32.9254 -3.8628 80.8884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-15T00:00:00.000 0 Single Point iodocarb CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8325924 RMSD=5.773e-09 Dipole=-0.3577338,-0.2758193,1.2170907 Quadrupole=9.8502571,-0.744921,-9.1053361,0.7043158,-4.9974741,-0.354259 PG=C01 [X(C8H12I1N1O2)] 0 2.8339505941 0.1861735869 0.3076830296 0 -2.3570877548 1.5949078286 0.4614700917 0 -2.3899218538 0.2311657371 -1.3661123686 0 -3.7501194611 -0.1489264277 0.4360065611 0 -3.4223845914 -2.6220862424 0.3055441634 0 -4.0142469817 -3.9385380853 -0.2048651012 0 -4.3043165689 -1.4176914695 -0.0328808158 0 -3.1380737068 -5.1481882588 0.1270479496 0 -2.8015327533 0.5143230713 -0.2496228376 0 -1.2819572022 2.3556417048 -0.1384327617 0 0.0061885495 1.6866097177 -0.0037419941 0 1.0763942778 1.1436244452 0.1245296634 0 -3.2877552918 -2.6724725544 1.3929202249 0 -2.4298138864 -2.4669579686 -0.1322025322 0 -4.1534321482 -3.8740291578 -1.2909021989 0 -5.0128460279 -4.0794816417 0.2272062028 0 -5.2917144876 -1.5265610464 0.4221128898 0 -4.4479229975 -1.3447017352 -1.1130354088 0 -2.1435390229 -5.0482430031 -0.3205528031 0 -3.006025753 -5.2548250215 1.2091593208 0 -3.5805251927 -6.0764049452 -0.2477403496 0 -3.9142467073 0.1318607235 1.3928050035 0 -1.507220198 2.5538618874 -1.1885432399 0 -1.282042914 3.3013712698 0.4051493547