Gaussian 16 GINC-GARGANTA APULGAR Optimization iodocarb CONF9 water EM64L-G16RevC.01 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 66 C1[X(C8H12INO2)] C1[X(C8H12INO2)] RB3LYP Gen FOpt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 268.99556999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8581,.3386,-.0271;-2.3493,1.5573,.5205;-2.2463,.2225,-1.2954;-3.7207,-.1741,.3928;-3.4071,-2.6421,.3004;-4.0063,-3.9383,-.227;-4.2302,-1.432,-.1137;-3.2242,-5.1673,.2077;-2.7341,.4931,-.2131;-1.3231,2.3712,-.0289;-.025,1.7095,-.0233;1.0656,1.1991,-.0195;-3.3475,-2.6821,1.3924;-2.382,-2.5321,-.0664;-4.0508,-3.8989,-1.3194;-5.0417,-4.0245,.1162;-5.2515,-1.5349,.2536;-4.2982,-1.373,-1.2005;-2.192,-5.1266,-.1448;-3.1969,-5.2548,1.2954;-3.6696,-6.0825,-.1841;-3.9684,.087,1.3354;-1.5765,2.7063,-1.0376;-1.284,3.2558,.6068; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4601777/Gau-8227.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4601777/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF9/opt-b3 #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization iodocarb CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 1.9884 1.3486 1.4204 1.2177 1.4486 1.3363 1.009 1.5223 1.5209 1.0943 1.0943 1.5202 1.094 1.0942 1.0902 1.0905 1.0915 1.0916 1.0906 1.4571 1.0927 1.0901 1.204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 116.6066 122.3309 117.7119 118.3942 111.7201 109.6329 109.7599 109.2859 109.619 106.6922 112.7563 109.347 109.3236 109.6072 109.48 106.1086 113.9086 107.0785 108.8666 109.889 110.3732 106.4072 111.3506 111.2602 111.4443 107.5197 107.5483 107.5129 122.9967 110.9798 126.0035 112.455 111.4257 105.3874 110.4523 109.5352 107.3241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.9325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4207 180.0837 180.407 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 -0.1807 -178.6417 -70.697 53.9381 170.0273 82.891 -155.4072 -40.7457 -82.612 39.0898 153.7513 -173.7546 7.8409 -8.3459 173.2496 -178.3174 59.4773 -56.2915 -57.0139 -179.2192 65.012 59.8702 -62.3351 -178.1039 178.4947 58.3619 -58.6886 56.9904 -63.1425 179.8071 -59.6118 -179.7447 63.2049 -59.7292 60.1989 -179.8184 62.3295 -177.7423 -57.7596 178.3331 -61.7388 58.2439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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) 0.00135 0.00345 0.00478 0.00495 0.00512 0.01458 0.02353 0.02520 0.03624 0.03683 0.04190 0.04667 0.04674 0.04911 0.04934 0.05337 0.05561 0.05616 0.06540 0.07158 0.07983 0.08282 0.08395 0.09713 0.10691 0.11374 0.12150 0.12234 0.12991 0.14504 0.15208 0.15987 0.16000 0.16038 0.17021 0.19588 0.21501 0.21890 0.21967 0.22121 0.22963 0.25085 0.26007 0.26067 0.30189 0.30303 0.30924 0.34316 0.34326 0.34343 0.34420 0.34524 0.34635 0.34659 0.34740 0.34780 0.34852 0.35767 0.36142 0.38802 0.41924 0.46124 0.53745 0.59280 0.90764 1.03960 -1.32395027e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.80014 2.58801 2.73853 2.31870 2.76640 2.53956 1.91034 2.89252 2.88988 2.07159 2.07077 2.89109 2.07206 2.07229 2.06258 2.06263 2.06903 2.06909 2.06733 2.75488 2.06284 2.06010 2.28160 2.02858 2.12210 2.06819 2.04256 1.95759 1.91529 1.91557 1.90367 1.90179 1.86766 1.96545 1.90526 1.90672 1.91288 1.91291 1.85747 1.97789 1.86975 1.88476 1.92720 1.92581 1.87458 1.93699 1.93747 1.94441 1.87937 1.88148 1.88146 2.14705 1.93764 2.19818 1.95807 1.91724 1.82153 1.93529 1.93049 1.89732 3.14877 3.11525 3.15522 3.15303 -0.05041 3.11674 -1.31162 0.84939 2.88078 1.37498 -2.77824 -0.76387 -1.42110 0.70886 2.72323 -2.98329 0.18478 -0.18238 2.98568 -3.13980 1.01464 -1.00998 -1.02098 3.13346 1.10884 1.02677 -1.10198 -3.12660 -3.12255 1.06305 -1.00663 1.03516 -1.06243 -3.13210 -0.99802 -3.09562 1.11790 -1.04293 1.04651 -3.13966 1.08150 -3.11225 -1.01523 3.11394 -1.07981 1.01721 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00001 0.00006 -0.00001 0.00018 0.00015 0.00023 -0.00015 -0.00004 -0.00007 0.00003 0.00001 -0.00003 0.00031 0.00032 0.00030 -0.00006 -0.00005 -0.00007 -0.00023 -0.00026 0.00012 0.00009 0.00007 0.00006 0.00007 0.00007 0.00006 0.00008 0.00005 0.00004 0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00004 -0.00003 -0.00002 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 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00003 -0.00003 0.00008 -0.00005 -0.00001 -0.00030 -0.00021 -0.00043 0.00015 -0.00008 -0.00009 -0.00004 0.00006 0.00002 0.00010 0.00011 0.00009 -0.00004 -0.00003 -0.00005 -0.00010 -0.00011 0.00002 0.00001 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00008 0.00010 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00005 0.00008 -0.00004 0.00011 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00005 0.00002 -0.00007 -0.00004 0.00009 0.00001 -0.00002 -0.00012 -0.00006 -0.00020 0.00000 -0.00012 -0.00016 -0.00001 0.00007 -0.00001 0.00041 0.00043 0.00039 -0.00010 -0.00008 -0.00012 -0.00033 -0.00037 0.00014 0.00011 0.00010 0.00008 0.00011 0.00011 0.00009 0.00012 0.00007 0.00005 0.00008 0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00005 0.00003 -0.00002 0.00007 -0.00003 -0.00002 -0.00003 -0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 3.80014 2.58809 2.73863 2.31864 2.76636 2.53954 1.91033 2.89252 2.88986 2.07160 2.07077 2.89108 2.07207 2.07229 2.06259 2.06264 2.06904 2.06909 2.06734 2.75483 2.06284 2.06010 2.28161 2.02853 2.12218 2.06815 2.04267 1.95761 1.91528 1.91557 1.90368 1.90181 1.86763 1.96548 1.90526 1.90672 1.91288 1.91290 1.85744 1.97792 1.86978 1.88478 1.92718 1.92579 1.87452 1.93701 1.93748 1.94442 1.87935 1.88146 1.88144 2.14704 1.93761 2.19822 1.95809 1.91717 1.82149 1.93538 1.93050 1.89729 3.14865 3.11519 3.15502 3.15303 -0.05053 3.11659 -1.31163 0.84947 2.88077 1.37539 -2.77781 -0.76348 -1.42120 0.70878 2.72311 -2.98362 0.18441 -0.18224 2.98579 -3.13970 1.01472 -1.00987 -1.02087 3.13355 1.10896 1.02684 -1.10193 -3.12652 -3.12254 1.06301 -1.00658 1.03517 -1.06247 -3.13205 -0.99799 -3.09564 1.11796 -1.04295 1.04649 -3.13968 1.08149 -3.11225 -1.01523 3.11390 -1.07984 1.01717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001075 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.037513e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0109 1.3695 1.4492 1.227 1.4639 1.3439 1.0109 1.5307 1.5293 1.0962 1.0958 1.5299 1.0965 1.0966 1.0915 1.0915 1.0949 1.0949 1.094 1.4578 1.0916 1.0902 1.2074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.2291 121.5873 118.4985 117.0303 112.1618 109.7382 109.7541 109.0723 108.9647 107.0092 112.6121 109.1631 109.2472 109.6002 109.6015 106.4249 113.3246 107.1287 107.9886 110.4205 110.3407 107.4055 110.9812 111.0088 111.4063 107.6798 107.8011 107.7997 123.017 111.0186 125.9463 112.1889 109.8495 104.3658 110.8837 110.609 108.7083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4909 180.7808 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 -2.8881 178.5762 -75.1501 48.6667 165.0566 78.7806 -159.1817 -43.7666 -81.4233 40.6145 156.0295 -170.9298 10.5869 -10.4499 171.0668 -179.8971 58.1347 -57.8676 -58.4978 179.5339 63.5316 58.8293 -63.1389 -179.1412 -178.9088 60.908 -57.6754 59.3106 -60.8726 -179.4561 -57.1825 -177.3657 64.0508 -59.7554 59.9605 -179.889 61.9653 -178.3188 -58.1683 178.4156 -61.8685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0190060017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:2.8581,.3386,-.0271;-2.3493,1.5573,.5205;-2.2463,.2225,-1.2955;-3.7207,-.1741,.3928;-3.4071,-2.6421,.3005;-4.0063,-3.9383,-.227;-4.2302,-1.432,-.1137;-3.2242,-5.1673,.2077;-2.7341,.4931,-.2131;-1.3231,2.3712,-.0289;-.025,1.7095,-.0234;1.0656,1.1991,-.0195;-3.3475,-2.6821,1.3924;-2.382,-2.5321,-.0664;-4.0508,-3.8989,-1.3194;-5.0417,-4.0245,.1162;-5.2515,-1.5349,.2536;-4.2982,-1.373,-1.2005;-2.192,-5.1266,-.1448;-3.1969,-5.2548,1.2954;-3.6696,-6.0825,-.1841;-3.9683,.087,1.3354;-1.5765,2.7063,-1.0376;-1.284,3.2558,.6068; 0.000000 5.376074 0.000000 5.260867 2.256119 0.000000 6.612066 2.212415 2.276251 0.000000 6.945818 4.336115 3.478550 2.489483 0.000000 8.090240 5.788435 4.642402 3.825530 1.522328 0.000000 7.306657 3.588334 2.840834 1.448599 1.520935 2.518815 0.000000 8.207579 6.788453 5.680290 5.021177 2.533528 1.520181 3.881680 0.000000 5.597430 1.348604 1.217674 1.336267 3.247467 4.610452 2.440189 5.697137 0.000000 4.649067 1.420379 2.659529 3.522056 5.439144 6.859199 4.787814 7.778093 2.356268 0.000000 3.192404 2.391959 2.960280 4.168836 5.520808 6.913006 5.249885 7.588013 2.975701 1.457056 0.000000 1.988413 3.475809 3.681031 4.996389 5.904402 7.222209 5.914177 7.680176 3.869548 2.660727 1.204046 0.000000 7.046220 4.441733 4.107819 2.725519 1.094303 2.152773 2.147128 2.755876 3.610534 5.626212 5.685897 6.044238 0.000000 5.975094 4.131471 3.019447 2.750097 1.094284 2.154373 2.151360 2.779988 3.049211 5.016517 4.852704 5.080417 1.755807 0.000000 8.207297 6.004193 4.499226 4.112693 2.148927 1.094031 2.751604 2.150359 4.716714 6.958425 7.024291 7.338740 3.054343 2.494542 0.000000 9.025765 6.210404 5.276795 4.080089 2.148747 1.094190 2.726227 2.148859 5.083557 7.399613 7.620076 8.037656 2.510217 3.055230 1.748838 0.000000 8.327919 4.249172 3.810449 2.052906 2.151698 2.749161 1.090150 4.160075 3.266172 5.547033 6.157831 6.888737 2.497617 3.054625 3.082920 2.502230 0.000000 7.451148 3.917520 2.601039 2.075892 2.158080 2.759263 1.090518 4.187200 2.627536 4.923732 5.398886 6.064737 3.056223 2.510247 2.540721 3.052317 1.746212 0.000000 7.442116 6.718737 5.471733 5.210819 2.801361 2.170395 4.219631 1.091528 5.646205 7.548832 7.172301 7.116310 3.110248 2.602568 2.518412 3.066557 4.734947 4.431702 0.000000 8.348484 6.908170 6.133250 5.186712 2.803626 2.169296 4.203174 1.091560 5.960528 7.963672 7.765329 7.845390 2.578897 3.151380 3.066711 2.511493 4.375425 4.744486 1.760762 0.000000 9.157812 7.784948 6.558492 5.936642 3.484255 2.170854 4.684637 1.090599 6.641860 8.774644 8.603665 8.687382 3.761844 3.778415 2.490435 2.491587 4.834710 4.858695 1.760308 1.759936 0.000000 6.965625 2.333858 3.147283 1.009029 2.972228 4.318096 2.115659 5.425254 2.021413 3.751812 4.475327 5.330360 2.838460 3.367743 4.789822 4.420819 2.333973 2.944715 5.703360 5.397384 6.360889 0.000000 5.127683 2.084577 2.585394 3.865293 5.809194 7.121243 5.002190 8.139976 2.630235 1.092725 2.104697 3.207609 6.170631 5.388279 7.059057 7.657873 5.758527 4.906663 7.907605 8.452658 9.074810 4.267654 0.000000 5.105786 2.006846 3.707496 4.212832 6.275885 7.737052 5.583510 8.652903 3.226088 1.090081 2.091293 3.184757 6.335185 5.929564 7.909215 8.207610 6.230319 5.811909 8.464883 8.750073 9.670602 4.216387 1.758329 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:-3.2383,-.863,-.012;.9232,2.4918,-.5861;1.4007,1.2726,1.2512;2.9105,1.5317,-.4325;3.7014,-.8251,-.3003;4.8019,-1.7234,.247;3.9137,.6287,.0933;4.6349,-3.1766,-.1669;1.7284,1.7122,.164;-.3581,2.7862,-.0483;-1.2389,1.6256,-.0415;-1.9987,.6916,-.0357;3.6715,-.9034,-1.3914;2.7286,-1.1666,.0662;4.8186,-1.6521,1.3386;5.7736,-1.3556,-.0961;4.8801,.9749,-.2737;3.943,.7276,1.1789;3.6858,-3.5838,.1863;4.6546,-3.2835,-1.253;5.4319,-3.8008,.2389;3.0253,1.8605,-1.3795;-.2815,3.2133,.9546;-.7745,3.5561,-.698; 0.7218585 0.1882746 0.1535044 -19.17546 -19.10937 -14.34071 -10.32810 -10.25256 -10.20059 -10.19794 -10.18166 -10.15673 -10.15648 -10.14796 -1.12981 -1.03384 -0.94217 -0.80590 -0.79164 -0.75652 -0.72239 -0.69199 -0.64504 -0.59565 -0.58090 -0.57814 -0.52214 -0.50736 -0.47354 -0.46150 -0.45734 -0.45287 -0.43932 -0.42145 -0.40740 -0.38961 -0.38383 -0.35157 -0.34941 -0.33567 -0.33296 -0.32972 -0.32708 -0.32014 -0.30387 -0.26684 -0.25708 -0.25066 -0.02197 0.00253 0.01360 0.02004 0.02521 0.02901 0.03090 0.03561 0.03934 0.04406 0.05451 0.05596 0.06440 0.07010 0.07116 0.07772 0.08223 0.09286 0.09605 0.09692 0.10976 0.11199 0.11610 0.11970 0.13032 0.14074 0.15052 0.15276 0.15577 0.16121 0.16995 0.17299 0.17768 0.18285 0.18700 0.19487 0.19671 0.19976 0.20662 0.21063 0.21691 0.22148 0.22681 0.23634 0.23905 0.24583 0.25189 0.25312 0.25520 0.26835 0.27455 0.27616 0.28439 0.28694 0.29071 0.29456 0.30437 0.31059 0.31288 0.31657 0.32495 0.34643 0.35587 0.36275 0.37269 0.40002 0.40393 0.41295 0.41936 0.42598 0.44106 0.45277 0.48122 0.49139 0.49620 0.52098 0.52766 0.53146 0.53673 0.54654 0.56130 0.57067 0.58545 0.59224 0.60382 0.60867 0.62134 0.63940 0.64257 0.64759 0.66094 0.66655 0.66832 0.67399 0.67927 0.69185 0.69483 0.69851 0.71473 0.72153 0.72269 0.72984 0.74135 0.75583 0.76470 0.77916 0.80675 0.82751 0.85595 0.87936 0.88446 0.89873 0.91341 0.93559 0.96742 0.97725 0.99266 1.02702 1.03677 1.05222 1.08378 1.09113 1.11140 1.12201 1.14995 1.16114 1.17947 1.19936 1.21657 1.23984 1.26121 1.26837 1.27626 1.28350 1.31273 1.34089 1.35005 1.38106 1.39587 1.41038 1.42056 1.46806 1.47441 1.48490 1.52841 1.54251 1.55199 1.56074 1.57448 1.58537 1.59966 1.60308 1.61416 1.62152 1.65992 1.66604 1.68618 1.69182 1.70226 1.71209 1.71510 1.73519 1.73823 1.75157 1.76962 1.77459 1.79648 1.80135 1.82267 1.83466 1.87471 1.88707 1.90610 1.93000 1.94278 1.97044 2.02863 2.03325 2.04762 2.08456 2.10143 2.13236 2.15845 2.16183 2.17811 2.21280 2.26665 2.28709 2.30628 2.33825 2.35032 2.36108 2.38923 2.40031 2.46202 2.46765 2.47791 2.51557 2.52138 2.54823 2.54998 2.56751 2.58659 2.60160 2.62088 2.63740 2.65329 2.67743 2.69306 2.70914 2.71793 2.72699 2.74931 2.76638 2.77517 2.78536 2.79318 2.81137 2.82970 2.84737 2.87066 2.89230 2.91585 2.93045 2.93371 2.94820 2.95288 2.95906 2.99321 3.02341 3.06927 3.08768 3.09605 3.19850 3.22985 3.24097 3.37612 3.38030 3.38625 3.45520 3.49529 3.61942 3.66173 3.80383 3.81066 3.82447 3.82794 3.86406 3.87324 3.87998 3.89707 3.95875 4.09318 4.12007 4.13546 4.23719 4.36639 4.82975 4.94860 5.03795 5.07143 5.22336 5.41511 5.71733 5.86982 11.98011 23.35747 23.84409 23.87732 23.89810 23.91007 23.92928 23.99160 24.89228 35.62583 49.90844 50.02129 1-A. 1.4877 0.1818 -3.2065 3.5395 -64.7988 -76.8787 -90.3801 5.3462 -6.9984 -3.5736 12.5537 0.4738 -13.0275 5.3462 -6.9984 -3.5736 -171.1018 -16.7878 -11.6494 -91.3332 -30.6311 -18.9389 -66.9850 -16.7682 -1.5921 -9.7939 -4672.3923 -1613.1622 -234.3761 390.5777 -61.3087 244.8291 -7.1375 -23.2415 -15.6599 -1088.1284 -876.5180 -319.1412 -37.0244 -4.6293 82.8428 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:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.2799,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; 0.000000 5.384770 0.000000 5.426496 2.283062 0.000000 6.607721 2.236474 2.290737 0.000000 6.775001 4.317088 3.434637 2.500892 0.000000 7.885378 5.782375 4.587260 3.852693 1.530656 0.000000 7.282822 3.620447 2.849705 1.463916 1.529257 2.539198 0.000000 7.853027 6.747858 5.590360 5.046742 2.546423 1.529901 3.907424 0.000000 5.657082 1.369517 1.227002 1.343875 3.216874 4.587413 2.451530 5.649831 0.000000 4.675781 1.449168 2.692888 3.568486 5.399741 6.822797 4.833671 7.677148 2.393732 0.000000 3.218013 2.412681 3.083111 4.212810 5.456969 6.844101 5.291943 7.431129 3.044235 1.457817 0.000000 2.010948 3.481916 3.830827 5.016489 5.796901 7.102005 5.929140 7.450053 3.932361 2.665114 1.207373 0.000000 6.794464 4.430899 4.082153 2.746880 1.096239 2.162874 2.153127 2.780652 3.593931 5.592512 5.597429 5.886775 0.000000 5.803076 4.052262 2.928151 2.728963 1.095804 2.162752 2.151421 2.783310 2.968640 4.900903 4.734446 4.939637 1.762193 0.000000 8.087047 5.986963 4.429222 4.121853 2.155704 1.096489 2.760098 2.160636 4.680344 6.915545 6.979310 7.268671 3.063660 2.506592 0.000000 8.826557 6.248775 5.260895 4.132771 2.156871 1.096608 2.759348 2.160741 5.098263 7.420620 7.590875 7.943003 2.510500 3.064258 1.756367 0.000000 8.273904 4.296235 3.834614 2.067736 2.166721 2.798808 1.091469 4.219297 3.290479 5.619307 6.203128 6.891878 2.496627 3.061654 3.123689 2.570668 0.000000 7.518362 3.949174 2.608026 2.078783 2.165735 2.772350 1.091496 4.202196 2.635596 4.976441 5.481203 6.144558 3.062700 2.514444 2.542290 3.080840 1.759375 0.000000 7.062268 6.629526 5.338488 5.208488 2.808716 2.176907 4.229474 1.094886 5.558968 7.382179 6.962200 6.844439 3.137906 2.598969 2.522388 3.076841 4.776233 4.428955 0.000000 7.904911 6.869833 6.051878 5.218410 2.810739 2.177277 4.229928 1.094917 5.918683 7.861769 7.580483 7.562654 2.598121 3.144747 3.076976 2.522267 4.432763 4.761382 1.767984 0.000000 8.805892 7.755352 6.472021 5.969320 3.500155 2.181542 4.715027 1.093986 6.602590 8.683984 8.456958 8.466957 3.786424 3.787465 2.504160 2.504948 4.904225 4.878241 1.768598 1.768608 0.000000 6.855813 2.333610 3.151717 1.010909 2.983388 4.361318 2.139439 5.465110 2.015625 3.776218 4.455083 5.263768 2.855147 3.334138 4.816361 4.498650 2.369157 2.960775 5.708720 5.442868 6.413621 0.000000 5.170608 2.089495 2.515286 3.871405 5.702869 7.013464 5.000555 7.955757 2.603543 1.091610 2.109834 3.224632 6.081322 5.187330 6.936552 7.625928 5.807924 4.905641 7.641339 8.277485 8.900089 4.280259 0.000000 5.163471 2.018037 3.720499 4.246526 6.256710 7.721956 5.622292 8.589502 3.246041 1.090156 2.105342 3.209633 6.332979 5.840529 7.876311 8.247374 6.292854 5.842662 8.339347 8.694398 9.615180 4.240130 1.772979 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:-3.1935,-.8438,-.0233;.9625,2.5346,-.5799;1.574,1.3869,1.2965;2.9558,1.5218,-.5256;3.575,-.8921,-.3157;4.6208,-1.8705,.2245;3.9518,.5645,-.0415;4.2552,-3.3312,-.0465;1.8232,1.7644,.156;-.3127,2.8386,.0378;-1.2174,1.6955,.0244;-1.9741,.7551,-.0024;3.4581,-1.0345,-1.3963;2.6015,-1.1003,.1423;4.7363,-1.7144,1.3036;5.5943,-1.645,-.2274;4.8975,.8111,-.5275;4.0831,.7272,1.0297;3.2984,-3.5887,.4194;4.1632,-3.5199,-1.1211;5.014,-4.0127,.349;2.9666,1.776,-1.504;-.1548,3.198,1.0564;-.7163,3.6544,-.5622; 0.6834967 0.1956223 0.1566891 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 5.85298076e-01 7.15128982e-02 -1.26154127e+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 0.007781316 -0.004120308 -0.000020997 -0.005596353 0.005912549 0.012116012 0.005421440 -0.004473009 -0.014942937 -0.004804617 -0.000535611 0.004244603 0.002360190 -0.000545116 0.001150942 -0.001944389 -0.000756307 -0.001513964 -0.005063424 -0.003686626 -0.003044974 0.001351499 -0.003235307 0.000578541 -0.005949338 -0.002632011 0.003552264 0.011632394 0.009050124 -0.003619902 -0.002361567 0.003136447 -0.001076143 -0.001496573 0.001246355 0.000576103 -0.000292115 0.000239335 0.001540185 0.001025199 0.000812680 -0.000671669 0.000119310 0.000299488 -0.001808384 -0.001665390 0.000052842 0.000794865 -0.001337970 -0.000273544 0.000941448 0.001223251 0.000800379 -0.001108744 0.002168491 0.000487907 -0.000855765 0.000003320 0.000184913 0.002362427 -0.000999299 -0.002019051 -0.000930446 0.001188905 0.002084303 0.001003540 -0.001609008 -0.002078330 -0.000571494 -0.001155271 0.000047897 0.001304488 0.014942937 0.003795925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.790833162635 -528.790839255271 -0.000006092635 -528.790839290953 -0.000000035682 -528.790839305911 -0.000000014958 -528.790839311298 -0.000000005387 -528.790839311776 -0.000000000477 -528.790839311818 -0.000000000043 -528.790839311792 0.000000000026 -528.790839311831 -0.000000000039 -528.790839311842 -0.000000000012 -528.790839312 10 5.183784354427e+02 -2.509770610255e+03 8.223873397610e+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) PT9031.400S 2022-12-15T13:00:53.000 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 0.474721 -0.133339 -0.482696 -0.338609 -0.026543 -0.238172 -0.339770 -0.592112 0.202787 -0.014244 1.904933 -2.560613 0.147142 0.153011 0.147485 0.148513 0.168372 0.177850 0.143791 0.143789 0.145944 0.330004 0.223264 0.214492 -0.00000 -19.17490 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11779 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64398 -0.59372 -0.57891 -0.57300 -0.51814 -0.50361 -0.47287 -0.45976 -0.45520 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02274 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07119 0.07801 0.08237 0.09297 0.09460 0.09745 0.11043 0.11116 0.11461 0.11910 0.13165 0.14139 0.14803 0.15177 0.15480 0.15831 0.16496 0.17079 0.17938 0.18349 0.18388 0.19293 0.19495 0.19741 0.20194 0.20997 0.21485 0.22006 0.22548 0.23567 0.23592 0.24249 0.24907 0.25203 0.25431 0.26508 0.26854 0.27377 0.28130 0.28534 0.28851 0.29233 0.30273 0.30927 0.31334 0.31486 0.32853 0.34091 0.34926 0.36199 0.36981 0.39521 0.39959 0.40862 0.41855 0.42702 0.43923 0.45000 0.47609 0.48820 0.49296 0.52259 0.52418 0.52898 0.53749 0.54360 0.56148 0.56673 0.57701 0.59141 0.59801 0.61078 0.61820 0.63427 0.64006 0.64627 0.65871 0.66253 0.66686 0.67128 0.68093 0.68980 0.69278 0.69712 0.71319 0.71612 0.72087 0.73138 0.73978 0.75263 0.76246 0.77540 0.80386 0.82529 0.85862 0.87592 0.87865 0.89890 0.91170 0.92981 0.97090 0.97879 0.99024 1.03277 1.03734 1.04802 1.08049 1.09363 1.11389 1.11882 1.14436 1.16066 1.17608 1.19266 1.21738 1.23955 1.26270 1.26501 1.27773 1.28172 1.30527 1.33424 1.34068 1.37573 1.38998 1.40299 1.41490 1.46432 1.47081 1.48407 1.51949 1.54246 1.55282 1.56130 1.57207 1.58172 1.59719 1.60344 1.60842 1.61645 1.65206 1.66695 1.67666 1.68203 1.69423 1.70245 1.71253 1.72779 1.73350 1.74986 1.76552 1.77383 1.78731 1.80415 1.81551 1.83726 1.86447 1.87449 1.90184 1.91365 1.94370 1.95701 2.01696 2.02642 2.04900 2.07142 2.09283 2.11879 2.14880 2.15228 2.17407 2.20296 2.25561 2.28107 2.30426 2.33592 2.34979 2.35688 2.38434 2.40287 2.45822 2.46580 2.47817 2.51138 2.51834 2.53557 2.54507 2.56887 2.58188 2.59473 2.60743 2.63368 2.64854 2.67508 2.68871 2.70617 2.70732 2.71616 2.74452 2.76235 2.76818 2.77954 2.78254 2.79510 2.83053 2.84651 2.86764 2.87957 2.90681 2.91554 2.92663 2.93856 2.94876 2.94976 2.98783 3.01001 3.05205 3.06819 3.07694 3.17836 3.21062 3.22192 3.33983 3.35451 3.36529 3.44011 3.47711 3.59170 3.63234 3.79793 3.80862 3.81671 3.81908 3.85451 3.86878 3.87494 3.88661 3.96092 4.06878 4.10202 4.11584 4.21620 4.34673 4.81465 4.91529 5.03112 5.07250 5.21255 5.38432 5.68405 5.84282 11.96526 23.34874 23.81506 23.86588 23.88082 23.89303 23.92005 23.97927 24.87199 35.60789 49.90055 50.00729 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 0.474432 -0.153874 -0.480082 -0.320225 -0.035406 -0.240583 -0.342863 -0.589765 0.198983 -0.109131 1.866256 -2.424928 0.148389 0.153914 0.147979 0.149866 0.171742 0.179300 0.144834 0.144667 0.147120 0.326780 0.224895 0.217701 -0.00000 4.18263108e-01 -1.82909087e-01 -1.32636219e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0631 -0.4649 -3.3713 3.5654 -66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462 11.9096 0.1802 -12.0898 3.7592 -8.0626 -3.3462 -171.3223 -17.4294 -14.5914 -92.8587 -37.6378 -23.4995 -65.6842 -17.5549 -1.3152 -10.4090 -4449.4081 -1723.3172 -239.0469 357.5827 -66.7742 227.9026 0.6374 -26.7561 -16.3940 -1074.1081 -834.9040 -340.6184 -33.5877 -4.0668 79.2107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7908393 2.413E-9 1.335E-5 10.1378385,-0.5606443,-9.5771942,0.9762191,-5.5765142,-0.2875855 C01 [X(C8H12I1N1O2)] -0.3798939 -0.285639 1.3197452 0.000003058 -0.000002084 0.000001645 -0.000019322 0.000014069 0.000022213 -0.000010951 0.000012561 0.000041664 0.000005741 -0.000001514 0.000000063 -0.000012284 0.000004308 -0.000007287 0.000010191 -0.000003647 0.000005512 0.000014342 0.000013523 0.000017111 -0.000006350 0.000006745 -0.000002488 0.000007906 -0.000028026 -0.000068984 0.000039377 -0.000009661 -0.000017457 -0.000011723 0.000015050 0.000012223 0.000001984 -0.000000898 -0.000002002 0.000002651 -0.000000675 0.000002352 0.000003241 -0.000001062 0.000001889 -0.000000602 -0.000001030 -0.000001691 -0.000002719 -0.000000762 -0.000002007 -0.000006484 -0.000003549 -0.000003999 -0.000004282 -0.000003116 -0.000003926 0.000002911 -0.000002430 0.000001379 0.000001673 -0.000001738 0.000002288 0.000002218 -0.000002811 0.000001470 -0.000007048 -0.000008756 -0.000000649 -0.000011728 0.000002792 0.000000107 -0.000001803 0.000002711 0.000000574 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:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.28,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; Gaussian 16 GINC-GARGANTA APULGAR Optimization iodocarb CONF9 water EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.2799,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; Optimization iodocarb CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/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 2.0109 1.3695 1.4492 1.227 1.4639 1.3439 1.0109 1.5307 1.5293 1.0962 1.0958 1.5299 1.0965 1.0966 1.0915 1.0915 1.0949 1.0949 1.094 1.4578 1.0916 1.0902 1.2074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.2291 121.5873 118.4985 117.0303 112.1618 109.7382 109.7541 109.0723 108.9647 107.0092 112.6121 109.1631 109.2472 109.6002 109.6015 106.4249 113.3246 107.1287 107.9886 110.4205 110.3407 107.4055 110.9812 111.0088 111.4063 107.6798 107.8011 107.7997 123.017 111.0186 125.9463 112.1889 109.8495 104.3658 110.8837 110.609 108.7083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.4112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4909 180.7808 180.6551 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 -2.8881 178.5762 -75.1501 48.6667 165.0566 78.7806 -159.1817 -43.7666 -81.4233 40.6145 156.0295 -170.9298 10.5869 -10.4499 171.0668 -179.8971 58.1347 -57.8676 -58.4978 179.5339 63.5316 58.8293 -63.1389 -179.1412 -178.9088 60.908 -57.6754 59.3106 -60.8726 -179.4561 -57.1825 -177.3657 64.0508 -59.7554 59.9605 -179.889 61.9653 -178.3188 -58.1683 178.4156 -61.8685 58.282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00189 0.00266 0.00311 0.00377 0.00523 0.01104 0.01809 0.02939 0.03355 0.03698 0.03776 0.03783 0.03886 0.04291 0.04482 0.04521 0.04709 0.06895 0.07168 0.07230 0.07702 0.08040 0.08503 0.08676 0.09828 0.11140 0.11237 0.11989 0.12194 0.12649 0.13638 0.13952 0.15716 0.16413 0.18347 0.18788 0.19075 0.19709 0.20407 0.22086 0.23368 0.24797 0.27499 0.28595 0.29420 0.30508 0.31751 0.32047 0.32335 0.32810 0.32935 0.33040 0.33388 0.33507 0.33549 0.33677 0.34022 0.34055 0.35597 0.37546 0.44745 0.46364 0.51135 0.75780 1.04172 Angle between quadratic step and forces= 71.76 degrees. 1 2 0.00027711 0.00000006 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.80014 2.58801 2.73853 2.31870 2.76640 2.53956 1.91034 2.89252 2.88988 2.07159 2.07077 2.89109 2.07206 2.07229 2.06258 2.06263 2.06903 2.06909 2.06733 2.75488 2.06284 2.06010 2.28160 2.02858 2.12210 2.06819 2.04256 1.95759 1.91529 1.91557 1.90367 1.90179 1.86766 1.96545 1.90526 1.90672 1.91288 1.91291 1.85747 1.97789 1.86975 1.88476 1.92720 1.92581 1.87458 1.93699 1.93747 1.94441 1.87937 1.88148 1.88146 2.14705 1.93764 2.19818 1.95807 1.91724 1.82153 1.93529 1.93049 1.89732 3.14877 3.11525 3.15522 3.15303 -0.05041 3.11674 -1.31162 0.84939 2.88078 1.37498 -2.77824 -0.76387 -1.42110 0.70886 2.72323 -2.98329 0.18478 -0.18238 2.98568 -3.13980 1.01464 -1.00998 -1.02098 3.13346 1.10884 1.02677 -1.10198 -3.12660 -3.12255 1.06305 -1.00663 1.03516 -1.06243 -3.13210 -0.99802 -3.09562 1.11790 -1.04293 1.04651 -3.13966 1.08150 -3.11225 -1.01523 3.11394 -1.07981 1.01721 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 0.00010 -0.00008 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00007 0.00008 -0.00004 0.00011 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00008 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00005 0.00006 0.00003 -0.00008 -0.00004 0.00010 0.00002 -0.00003 -0.00009 -0.00004 -0.00019 -0.00002 -0.00037 -0.00041 0.00017 0.00025 0.00016 0.00034 0.00037 0.00032 -0.00021 -0.00018 -0.00023 -0.00043 -0.00047 0.00008 0.00005 0.00013 0.00010 0.00015 0.00015 0.00013 0.00017 0.00009 0.00007 0.00012 -0.00000 -0.00006 0.00006 -0.00001 -0.00007 0.00005 0.00002 -0.00004 0.00008 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00006 -0.00006 -0.00006 0.00002 0.00012 0.00010 -0.00008 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00007 0.00008 -0.00004 0.00011 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00008 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00005 0.00006 0.00003 -0.00008 -0.00004 0.00010 0.00002 -0.00003 -0.00009 -0.00004 -0.00019 -0.00002 -0.00037 -0.00041 0.00017 0.00025 0.00016 0.00034 0.00037 0.00032 -0.00021 -0.00018 -0.00023 -0.00043 -0.00047 0.00008 0.00005 0.00013 0.00010 0.00015 0.00015 0.00013 0.00017 0.00009 0.00007 0.00012 -0.00000 -0.00006 0.00006 -0.00001 -0.00007 0.00005 0.00002 -0.00004 0.00008 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00006 -0.00006 -0.00006 3.80016 2.58813 2.73863 2.31862 2.76634 2.53955 1.91033 2.89253 2.88986 2.07160 2.07078 2.89108 2.07207 2.07230 2.06260 2.06265 2.06904 2.06910 2.06734 2.75482 2.06285 2.06011 2.28161 2.02851 2.12218 2.06815 2.04268 1.95761 1.91528 1.91557 1.90369 1.90181 1.86762 1.96548 1.90525 1.90672 1.91288 1.91291 1.85743 1.97793 1.86978 1.88479 1.92718 1.92579 1.87450 1.93702 1.93749 1.94442 1.87935 1.88146 1.88144 2.14705 1.93759 2.19823 1.95809 1.91715 1.82148 1.93538 1.93051 1.89729 3.14868 3.11522 3.15503 3.15301 -0.05078 3.11634 -1.31145 0.84965 2.88094 1.37532 -2.77787 -0.76355 -1.42131 0.70868 2.72299 -2.98372 0.18431 -0.18230 2.98573 -3.13967 1.01475 -1.00983 -1.02083 3.13359 1.10901 1.02686 -1.10191 -3.12649 -3.12255 1.06298 -1.00657 1.03515 -1.06250 -3.13205 -0.99801 -3.09566 1.11797 -1.04297 1.04647 -3.13970 1.08148 -3.11226 -1.01525 3.11388 -1.07987 1.01715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.000848 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.407945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0109 1.3695 1.4492 1.227 1.4639 1.3439 1.0109 1.5307 1.5293 1.0962 1.0958 1.5299 1.0965 1.0966 1.0915 1.0915 1.0949 1.0949 1.094 1.4578 1.0916 1.0902 1.2074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.2291 121.5873 118.4985 117.0303 112.1618 109.7382 109.7541 109.0723 108.9647 107.0092 112.6121 109.1631 109.2472 109.6002 109.6015 106.4249 113.3246 107.1287 107.9886 110.4205 110.3407 107.4055 110.9812 111.0088 111.4063 107.6798 107.8011 107.7997 123.017 111.0186 125.9463 112.1889 109.8495 104.3658 110.8837 110.609 108.7083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4909 180.7808 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 -2.8881 178.5762 -75.1501 48.6667 165.0566 78.7806 -159.1817 -43.7666 -81.4233 40.6145 156.0295 -170.9298 10.5869 -10.4499 171.0668 -179.8971 58.1347 -57.8676 -58.4978 179.5339 63.5316 58.8293 -63.1389 -179.1412 -178.9088 60.908 -57.6754 59.3106 -60.8726 -179.4561 -57.1825 -177.3657 64.0508 -59.7554 59.9605 -179.889 61.9653 -178.3188 -58.1683 178.4156 -61.8685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0190947329 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384770 0.000000 5.426496 2.283062 0.000000 6.607721 2.236474 2.290737 0.000000 6.775001 4.317088 3.434637 2.500892 0.000000 7.885378 5.782375 4.587260 3.852693 1.530656 0.000000 7.282822 3.620447 2.849705 1.463916 1.529257 2.539198 0.000000 7.853027 6.747858 5.590360 5.046742 2.546423 1.529901 3.907424 0.000000 5.657082 1.369517 1.227002 1.343875 3.216874 4.587413 2.451530 5.649831 0.000000 4.675781 1.449168 2.692888 3.568486 5.399741 6.822797 4.833671 7.677148 2.393732 0.000000 3.218013 2.412681 3.083111 4.212810 5.456969 6.844101 5.291943 7.431129 3.044235 1.457817 0.000000 2.010948 3.481916 3.830827 5.016489 5.796901 7.102005 5.929140 7.450053 3.932361 2.665114 1.207373 0.000000 6.794464 4.430899 4.082153 2.746880 1.096239 2.162874 2.153127 2.780652 3.593931 5.592512 5.597429 5.886775 0.000000 5.803076 4.052262 2.928151 2.728963 1.095804 2.162752 2.151421 2.783310 2.968640 4.900903 4.734446 4.939637 1.762193 0.000000 8.087047 5.986963 4.429222 4.121853 2.155704 1.096489 2.760098 2.160636 4.680344 6.915545 6.979310 7.268671 3.063660 2.506592 0.000000 8.826557 6.248775 5.260895 4.132771 2.156871 1.096608 2.759348 2.160741 5.098263 7.420620 7.590875 7.943003 2.510500 3.064258 1.756367 0.000000 8.273904 4.296235 3.834614 2.067736 2.166721 2.798808 1.091469 4.219297 3.290479 5.619307 6.203128 6.891878 2.496627 3.061654 3.123689 2.570668 0.000000 7.518362 3.949174 2.608026 2.078783 2.165735 2.772350 1.091496 4.202196 2.635596 4.976441 5.481203 6.144558 3.062700 2.514444 2.542290 3.080840 1.759375 0.000000 7.062268 6.629526 5.338488 5.208488 2.808716 2.176907 4.229474 1.094886 5.558968 7.382179 6.962200 6.844439 3.137906 2.598969 2.522388 3.076841 4.776233 4.428955 0.000000 7.904911 6.869833 6.051878 5.218410 2.810739 2.177277 4.229928 1.094917 5.918683 7.861769 7.580483 7.562654 2.598121 3.144747 3.076976 2.522267 4.432763 4.761382 1.767984 0.000000 8.805892 7.755352 6.472021 5.969320 3.500155 2.181542 4.715027 1.093986 6.602590 8.683984 8.456958 8.466957 3.786424 3.787465 2.504160 2.504948 4.904225 4.878241 1.768598 1.768608 0.000000 6.855813 2.333610 3.151717 1.010909 2.983388 4.361318 2.139439 5.465110 2.015625 3.776218 4.455083 5.263768 2.855147 3.334138 4.816361 4.498650 2.369157 2.960775 5.708720 5.442868 6.413621 0.000000 5.170608 2.089495 2.515286 3.871405 5.702869 7.013464 5.000555 7.955757 2.603543 1.091610 2.109834 3.224632 6.081322 5.187330 6.936552 7.625928 5.807924 4.905641 7.641339 8.277485 8.900089 4.280259 0.000000 5.163471 2.018037 3.720499 4.246526 6.256710 7.721956 5.622292 8.589502 3.246041 1.090156 2.105342 3.209633 6.332979 5.840529 7.876311 8.247374 6.292854 5.842662 8.339347 8.694398 9.615180 4.240130 1.772979 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:-3.1935,-.8438,-.0233;.9625,2.5346,-.5799;1.574,1.3869,1.2965;2.9558,1.5218,-.5256;3.575,-.8921,-.3157;4.6208,-1.8705,.2245;3.9518,.5645,-.0415;4.2552,-3.3312,-.0465;1.8232,1.7644,.156;-.3127,2.8386,.0378;-1.2174,1.6955,.0244;-1.9741,.7551,-.0024;3.4581,-1.0345,-1.3963;2.6015,-1.1003,.1423;4.7363,-1.7144,1.3036;5.5943,-1.645,-.2274;4.8975,.8111,-.5275;4.0831,.7272,1.0297;3.2984,-3.5887,.4194;4.1632,-3.5199,-1.1211;5.014,-4.0127,.349;2.9666,1.776,-1.504;-.1548,3.198,1.0564;-.7163,3.6544,-.5622; 0.6834967 0.1956223 0.1566891 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 -528.790839311819 -528.790839311832 -0.000000000013 -528.790839312 2 5.183784354690e+02 -2.509770610355e+03 8.223873398348e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 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= 1.11D+02 3.47D+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= 1.17D+01 6.57D-01. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 1.62D-01 6.53D-02. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 5.64D-04 3.86D-03. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.40D-06 1.35D-04. 54 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.39D-09 4.38D-06. 17 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 3.38D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 4.37D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.084 31.742 194.235 -3.981 -2.257 146.367 188.208 40.306 194.822 -5.719 -4.348 148.651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4994.300S 2022-12-15T13:13:02.000 -19.17490 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11779 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64398 -0.59372 -0.57891 -0.57300 -0.51814 -0.50361 -0.47287 -0.45976 -0.45520 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02274 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07119 0.07801 0.08237 0.09297 0.09460 0.09745 0.11043 0.11116 0.11461 0.11910 0.13165 0.14139 0.14803 0.15177 0.15480 0.15831 0.16496 0.17079 0.17938 0.18349 0.18388 0.19293 0.19495 0.19741 0.20194 0.20997 0.21485 0.22006 0.22548 0.23567 0.23592 0.24249 0.24907 0.25203 0.25431 0.26508 0.26854 0.27377 0.28130 0.28534 0.28851 0.29233 0.30273 0.30927 0.31334 0.31486 0.32853 0.34091 0.34926 0.36199 0.36981 0.39521 0.39959 0.40862 0.41855 0.42702 0.43923 0.45000 0.47609 0.48820 0.49296 0.52259 0.52418 0.52898 0.53749 0.54360 0.56148 0.56673 0.57701 0.59141 0.59801 0.61078 0.61820 0.63427 0.64006 0.64627 0.65871 0.66253 0.66686 0.67128 0.68093 0.68980 0.69278 0.69712 0.71319 0.71612 0.72087 0.73138 0.73978 0.75263 0.76246 0.77540 0.80386 0.82529 0.85862 0.87592 0.87865 0.89890 0.91170 0.92981 0.97090 0.97879 0.99024 1.03277 1.03734 1.04802 1.08049 1.09363 1.11389 1.11882 1.14436 1.16066 1.17608 1.19266 1.21738 1.23955 1.26270 1.26501 1.27773 1.28172 1.30527 1.33424 1.34068 1.37573 1.38998 1.40299 1.41490 1.46432 1.47081 1.48407 1.51949 1.54246 1.55282 1.56130 1.57207 1.58172 1.59719 1.60344 1.60842 1.61645 1.65206 1.66695 1.67666 1.68203 1.69423 1.70245 1.71253 1.72779 1.73350 1.74986 1.76552 1.77383 1.78731 1.80415 1.81551 1.83726 1.86447 1.87449 1.90184 1.91365 1.94370 1.95701 2.01696 2.02642 2.04900 2.07142 2.09283 2.11879 2.14880 2.15228 2.17407 2.20296 2.25561 2.28107 2.30426 2.33592 2.34979 2.35688 2.38434 2.40287 2.45822 2.46580 2.47817 2.51138 2.51834 2.53557 2.54507 2.56887 2.58188 2.59473 2.60743 2.63368 2.64854 2.67508 2.68871 2.70617 2.70732 2.71616 2.74452 2.76235 2.76818 2.77954 2.78254 2.79510 2.83053 2.84651 2.86764 2.87957 2.90681 2.91554 2.92663 2.93856 2.94876 2.94976 2.98783 3.01001 3.05205 3.06819 3.07694 3.17836 3.21062 3.22192 3.33983 3.35451 3.36529 3.44011 3.47711 3.59170 3.63234 3.79793 3.80862 3.81671 3.81908 3.85451 3.86878 3.87494 3.88661 3.96092 4.06878 4.10202 4.11584 4.21620 4.34673 4.81465 4.91529 5.03112 5.07250 5.21255 5.38432 5.68405 5.84282 11.96526 23.34874 23.81506 23.86588 23.88082 23.89303 23.92005 23.97927 24.87199 35.60789 49.90055 50.00729 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 0.474432 -0.153874 -0.480082 -0.320225 -0.035406 -0.240583 -0.342863 -0.589765 0.198983 -0.109131 1.866256 -2.424928 0.148389 0.153914 0.147979 0.149866 0.171742 0.179300 0.144834 0.144667 0.147120 0.326780 0.224895 0.217701 -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 0.474432 -0.153874 -0.480082 0.006555 0.266896 0.057262 0.008179 -0.153144 0.198983 0.333466 1.866256 -2.424928 0.00000 4.18263082e-01 -1.82909105e-01 -1.32636218e+00 1.95083953e+02 3.17417236e+01 1.94235049e+02 -3.98122538e+00 -2.25666035e+00 1.46367358e+02 -6.9340 -2.6020 -0.0005 0.0002 0.0006 5.5058 13.1736 24.2756 48.6668 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 12.9603 23.8971 48.6461 63.6108 73.4378 119.0723 125.4416 142.8115 208.3034 231.6011 238.0098 257.2773 311.9661 318.3739 351.0803 371.0395 433.8555 472.8927 524.3267 623.4489 685.6265 748.8268 778.3033 801.2937 889.4459 912.6577 955.8331 982.0624 1013.9856 1027.5457 1031.4478 1062.0228 1109.5656 1132.4340 1179.1801 1229.4787 1264.4120 1291.6062 1297.6336 1325.1009 1340.9247 1379.6176 1392.3155 1403.8212 1413.1013 1457.3015 1465.1425 1473.4616 1481.3915 1486.1808 1495.9926 1524.9277 1677.0589 2274.4951 3006.3447 3013.8585 3016.1525 3029.4889 3054.2779 3066.1191 3074.6518 3075.7986 3079.6328 3112.0569 3123.6666 3601.8932 5.9377 2.9476 5.9669 5.3548 1.9617 7.0628 2.6761 6.4383 3.4631 2.0813 8.0457 1.3065 3.8800 6.2416 3.9206 5.3142 2.7271 1.2657 5.5268 5.6536 4.1020 1.0928 9.1734 1.3237 2.3159 1.8446 3.0296 1.7480 3.7329 2.8393 2.8049 2.4247 4.5881 2.5085 1.9013 1.9526 1.4299 1.1059 1.2914 1.1176 1.1036 1.3957 1.2682 1.2596 1.4158 1.0845 1.0673 1.0715 1.0393 1.0859 1.1037 1.8248 9.8170 11.9004 1.0575 1.0438 1.0521 1.1009 1.1046 1.0596 1.0596 1.1032 1.1017 1.1073 1.1057 1.0780 0.0006 0.0010 0.0083 0.0128 0.0062 0.0590 0.0248 0.0774 0.0885 0.0658 0.2685 0.0510 0.2225 0.3728 0.2847 0.4311 0.3024 0.1668 0.8952 1.2947 1.1361 0.3610 3.2740 0.5008 1.0795 0.9052 1.6308 0.9933 2.2613 1.7663 1.7582 1.6113 3.3280 1.8954 1.5576 1.7390 1.3469 1.0870 1.2812 1.1562 1.1691 1.5652 1.4485 1.4626 1.6657 1.3570 1.3499 1.3706 1.3438 1.4131 1.4553 2.5002 16.2677 36.2729 5.6314 5.5862 5.6390 5.9531 6.0711 5.8693 5.9020 6.1494 6.1560 6.3182 6.3563 8.2403 0.7574 1.6299 1.7544 17.8983 3.9373 4.0815 1.1140 6.5905 1.5437 14.5924 8.4276 6.0953 14.6888 6.7421 18.6024 19.2917 1.4052 222.0004 14.1794 2.4883 13.9497 18.3799 41.6356 10.0248 28.9595 6.2958 80.3694 73.8616 12.7181 16.3566 115.9271 5.2670 304.5690 2.2827 1.6274 299.5677 109.3113 15.6208 1.5275 14.0487 28.9702 3.6377 61.9341 5.0557 8.8684 10.8911 12.4050 11.5003 11.6684 14.4210 17.7443 432.6978 960.0198 99.1463 41.0872 27.9054 93.8950 7.3121 47.2991 57.4642 17.5460 124.2815 78.9304 49.9067 1.0798 126.7549 0.12 -0.03 -0.00 -0.02 0.09 0.02 -0.02 0.09 0.02 -0.05 0.03 -0.01 -0.19 -0.00 0.00 -0.24 -0.06 -0.02 -0.09 -0.02 -0.03 -0.35 -0.04 0.02 -0.03 0.07 0.01 -0.03 0.08 0.01 -0.00 0.06 0.01 0.03 0.03 0.00 -0.23 -0.01 0.01 -0.19 0.06 0.03 -0.20 -0.05 -0.02 -0.24 -0.14 -0.05 -0.09 -0.09 -0.06 -0.05 -0.02 -0.03 -0.35 0.03 0.06 -0.40 -0.06 0.03 -0.39 -0.09 0.01 -0.07 0.01 -0.01 -0.04 0.08 0.01 -0.04 0.07 0.00 -0.01 0.00 -0.03 -0.03 0.02 0.06 0.12 0.00 0.01 -0.05 -0.03 -0.12 -0.03 -0.02 0.02 0.05 0.04 -0.04 0.02 0.01 -0.17 -0.01 0.01 0.20 0.02 -0.00 -0.01 0.01 -0.02 0.15 0.00 -0.01 0.11 0.00 -0.01 0.07 -0.18 -0.12 0.05 0.04 0.03 0.18 0.23 0.16 -0.07 -0.02 -0.03 -0.22 -0.05 -0.04 -0.33 0.17 0.10 -0.21 0.07 0.07 0.40 -0.20 -0.12 0.24 0.05 0.05 0.15 -0.12 -0.02 -0.11 0.06 -0.09 0.17 -0.02 0.03 0.23 0.07 0.03 -0.00 -0.08 0.06 0.02 -0.16 -0.04 -0.01 -0.21 -0.18 -0.06 -0.04 -0.15 0.01 0.08 -0.03 0.02 -0.16 -0.11 -0.01 0.27 -0.07 -0.00 -0.15 -0.06 -0.01 -0.06 0.12 0.03 -0.10 0.15 0.03 -0.06 0.12 0.01 -0.04 -0.18 0.02 -0.01 -0.24 0.03 0.05 -0.02 0.02 0.05 0.10 0.03 -0.17 -0.06 0.00 -0.20 -0.08 -0.01 0.30 -0.21 -0.02 0.32 -0.08 -0.01 0.36 0.02 0.01 -0.17 -0.13 -0.04 -0.04 0.11 0.03 -0.03 0.14 0.04 -0.02 -0.01 -0.01 -0.01 -0.05 -0.04 0.14 0.39 0.19 -0.03 -0.08 0.02 -0.05 -0.06 0.10 0.07 -0.06 -0.11 -0.04 -0.06 0.06 0.07 -0.06 -0.11 0.04 0.10 0.08 -0.02 -0.01 -0.08 -0.00 -0.02 -0.02 0.01 -0.03 0.01 -0.23 -0.04 0.12 0.03 -0.09 0.26 0.25 -0.10 -0.12 -0.02 -0.01 -0.27 -0.03 -0.09 0.05 -0.03 -0.02 0.06 0.16 -0.11 0.05 -0.13 -0.01 -0.11 0.17 -0.05 -0.29 -0.16 -0.33 -0.05 -0.05 0.08 -0.11 -0.02 -0.06 -0.16 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.09 0.09 0.02 -0.02 -0.02 -0.07 0.02 -0.01 -0.08 -0.09 -0.00 0.15 -0.01 -0.01 -0.06 0.04 -0.00 -0.03 0.02 0.02 -0.01 0.00 -0.01 0.05 0.01 -0.01 0.07 0.01 -0.01 0.06 0.21 -0.05 -0.09 -0.07 0.02 -0.25 -0.40 -0.06 0.19 0.03 0.05 0.44 0.00 0.01 -0.03 -0.04 -0.01 -0.05 -0.11 -0.05 -0.37 0.41 0.04 -0.07 -0.08 0.00 0.19 -0.07 -0.08 -0.08 0.04 -0.02 0.05 -0.02 -0.01 0.07 -0.03 -0.01 0.03 0.13 0.33 0.17 0.01 -0.03 -0.01 -0.05 -0.02 -0.05 -0.12 -0.05 0.08 -0.05 0.00 0.05 -0.05 -0.04 -0.09 0.11 -0.02 -0.04 0.03 0.09 0.03 -0.01 -0.00 0.04 0.16 -0.14 -0.24 0.16 -0.14 -0.31 -0.24 -0.15 0.11 -0.07 -0.00 0.21 -0.09 -0.04 0.06 -0.06 0.12 0.09 -0.10 -0.12 -0.23 0.10 0.04 -0.12 0.11 -0.14 -0.12 0.21 0.02 -0.05 0.16 0.04 -0.02 -0.02 0.12 -0.01 -0.22 -0.15 0.13 -0.06 0.04 0.13 0.00 0.00 -0.01 -0.01 -0.05 -0.06 0.01 -0.06 -0.07 0.03 0.03 -0.03 -0.13 0.02 0.24 -0.05 0.01 0.08 0.02 0.03 -0.02 0.04 0.03 -0.13 0.01 -0.02 -0.06 0.02 -0.01 -0.00 0.01 -0.00 0.07 0.01 -0.00 0.10 -0.38 -0.08 0.28 -0.03 0.11 0.48 -0.02 -0.13 0.10 -0.08 0.14 0.08 -0.03 -0.12 -0.20 0.20 0.18 -0.06 0.05 -0.10 -0.18 0.06 0.19 -0.16 0.08 0.02 -0.23 0.05 0.03 -0.03 0.08 0.01 -0.02 0.00 -0.03 -0.00 -0.02 0.01 -0.02 0.04 0.15 -0.05 -0.15 0.02 -0.09 -0.03 -0.01 0.00 -0.01 -0.02 -0.05 0.01 0.00 -0.05 -0.09 -0.03 0.08 0.02 -0.02 0.05 -0.05 0.06 -0.06 -0.01 0.02 -0.09 0.20 -0.15 0.19 0.29 -0.22 0.36 0.07 0.04 -0.07 -0.03 -0.10 -0.13 0.05 0.05 -0.06 -0.01 -0.01 -0.09 -0.02 0.01 0.24 -0.25 -0.09 0.11 0.07 -0.02 0.15 -0.07 -0.07 0.06 0.08 0.02 0.01 0.07 0.03 0.02 -0.05 0.30 -0.18 -0.20 -0.21 -0.28 -0.00 0.00 0.00 -0.02 0.07 0.01 -0.02 0.02 -0.03 -0.12 -0.16 -0.11 0.22 0.03 0.12 0.15 -0.06 0.08 0.05 0.08 0.04 -0.17 0.04 -0.09 -0.05 -0.02 -0.05 -0.02 0.02 0.05 0.01 -0.01 0.00 0.04 -0.03 -0.03 0.21 0.01 0.12 0.21 0.01 0.10 0.17 -0.18 0.09 0.17 -0.18 0.08 0.02 0.19 0.05 -0.03 0.21 0.03 -0.22 0.21 -0.12 -0.23 0.21 -0.12 -0.33 -0.20 -0.20 -0.08 -0.13 -0.10 -0.01 -0.04 0.06 -0.05 0.04 0.09 -0.01 -0.01 0.00 -0.01 0.05 -0.05 0.04 0.03 -0.10 0.05 0.02 -0.05 -0.02 -0.01 -0.00 -0.03 -0.01 0.02 -0.06 -0.02 0.13 0.02 -0.02 0.00 0.03 0.05 -0.10 0.04 -0.02 0.13 0.01 -0.00 0.04 -0.05 0.05 -0.05 0.10 0.06 -0.02 -0.06 -0.06 -0.12 -0.04 -0.02 0.02 -0.03 0.02 0.04 0.06 -0.02 0.36 -0.32 -0.05 0.16 0.20 -0.16 0.28 -0.30 0.07 0.01 0.21 0.02 -0.30 0.12 -0.07 -0.07 0.16 -0.21 0.17 0.00 0.09 0.31 0.03 0.07 0.01 -0.17 -0.30 -0.07 -0.02 -0.00 0.07 -0.09 -0.02 0.00 -0.07 0.05 -0.04 -0.06 0.10 -0.01 -0.09 0.03 0.03 -0.00 0.10 0.00 -0.09 -0.11 0.01 -0.00 -0.11 0.12 0.01 -0.06 0.03 0.35 -0.30 -0.30 -0.01 0.08 -0.05 -0.09 0.02 -0.09 -0.08 0.12 -0.01 -0.06 0.14 0.00 -0.06 0.05 0.10 -0.16 0.01 0.04 0.07 0.03 0.12 -0.14 0.13 0.01 0.09 0.13 -0.12 -0.20 -0.20 -0.04 0.16 -0.25 0.14 0.01 0.00 0.25 -0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.01 0.02 -0.04 0.02 0.01 -0.00 -0.03 -0.01 0.04 0.04 -0.00 -0.08 -0.02 -0.01 0.06 -0.00 -0.01 0.02 0.00 0.02 -0.04 0.02 -0.01 0.06 0.01 -0.01 0.03 0.00 0.00 -0.04 -0.13 0.03 0.05 0.02 -0.04 0.13 0.16 0.03 -0.09 -0.01 -0.02 -0.19 0.01 -0.02 0.12 -0.09 -0.01 0.07 -0.24 0.18 -0.37 0.47 -0.21 0.01 -0.26 -0.02 0.49 0.05 -0.02 -0.01 0.08 -0.09 0.08 -0.00 0.04 0.14 0.01 0.01 -0.00 0.07 -0.01 0.07 0.16 -0.11 0.04 -0.06 -0.13 -0.09 -0.09 0.04 0.00 -0.03 0.15 -0.04 -0.13 -0.02 0.11 -0.03 0.17 -0.00 0.03 -0.08 0.01 0.01 -0.06 -0.09 0.06 -0.08 -0.11 -0.10 0.05 0.10 -0.06 0.10 -0.01 -0.09 -0.03 -0.02 0.02 0.18 -0.04 -0.06 0.19 -0.10 -0.01 -0.01 0.34 -0.40 -0.02 0.14 -0.08 0.23 -0.07 0.04 0.15 -0.01 -0.09 0.14 0.07 -0.16 -0.36 -0.15 -0.12 0.01 -0.09 0.04 -0.11 -0.18 0.02 0.02 0.00 0.02 -0.00 -0.02 -0.11 0.05 0.02 -0.04 -0.03 0.02 0.00 0.00 -0.02 -0.00 0.02 0.01 0.01 0.00 -0.05 -0.01 0.03 -0.00 -0.03 -0.00 0.02 0.01 -0.12 -0.02 0.26 -0.30 0.33 -0.26 0.15 -0.26 -0.01 -0.03 -0.01 0.00 0.02 -0.00 -0.03 0.03 0.01 0.01 0.02 0.03 -0.04 0.01 -0.14 0.10 0.01 -0.06 0.00 0.03 0.01 -0.04 0.06 -0.01 -0.00 0.02 -0.04 -0.05 0.02 0.03 -0.01 0.30 -0.17 -0.26 -0.46 -0.30 -0.02 -0.03 0.00 0.01 0.02 0.05 0.15 -0.09 -0.01 0.03 0.01 -0.05 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.03 0.00 0.05 0.00 -0.01 0.00 0.04 -0.00 -0.01 -0.05 0.18 -0.09 -0.07 0.16 0.26 0.12 -0.00 -0.20 0.01 0.03 0.01 -0.01 -0.02 -0.00 0.03 -0.01 -0.01 -0.01 -0.00 -0.03 0.04 -0.01 0.16 -0.15 0.00 0.07 -0.01 -0.00 -0.01 0.02 -0.02 0.00 -0.01 -0.00 0.03 0.02 -0.06 -0.07 -0.09 0.64 -0.24 -0.04 -0.08 -0.46 -0.04 -0.05 -0.00 0.15 -0.02 -0.08 -0.16 0.07 0.04 -0.02 -0.15 0.05 -0.05 -0.02 -0.05 -0.01 0.14 0.01 0.01 -0.10 -0.05 -0.04 0.20 -0.01 0.02 -0.06 0.03 0.27 0.10 0.05 0.08 0.17 0.06 0.11 0.11 -0.03 -0.06 -0.06 -0.04 -0.04 -0.01 -0.02 -0.05 0.19 0.01 -0.01 0.18 0.02 -0.03 -0.11 -0.15 0.14 -0.13 -0.06 -0.05 0.24 -0.01 -0.07 0.26 -0.02 -0.08 0.12 -0.06 -0.00 -0.06 0.08 0.42 -0.02 0.07 0.31 0.22 0.18 -0.01 -0.01 -0.00 0.04 -0.00 -0.00 -0.03 -0.00 0.02 -0.07 -0.07 -0.04 0.01 0.17 0.02 -0.14 -0.04 -0.08 0.08 0.17 0.05 0.05 -0.14 0.02 -0.02 -0.06 0.01 0.08 0.02 -0.00 0.06 0.02 -0.01 0.02 0.04 0.00 -0.05 0.31 0.00 -0.03 0.31 0.00 -0.11 -0.06 -0.08 -0.13 -0.06 -0.06 0.06 0.23 0.04 0.04 0.25 0.04 0.12 -0.32 0.06 0.12 -0.32 0.05 0.22 0.10 0.13 -0.22 -0.31 -0.11 0.09 0.00 0.00 0.08 0.04 0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.01 -0.07 -0.09 -0.01 -0.01 0.02 0.00 -0.03 0.00 -0.02 -0.01 0.02 0.02 0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.05 0.00 -0.01 0.04 -0.00 -0.02 0.00 -0.02 -0.03 0.01 -0.02 -0.02 0.05 0.02 -0.01 0.01 0.03 0.01 -0.03 0.01 0.02 -0.03 0.01 0.03 0.03 0.02 0.47 0.83 0.25 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.04 -0.11 -0.04 0.06 -0.07 0.07 -0.12 0.25 -0.02 0.02 -0.05 0.03 0.11 -0.08 0.06 -0.25 0.12 -0.07 -0.01 -0.09 -0.01 -0.08 0.04 0.07 0.16 0.10 -0.02 0.27 -0.00 -0.09 0.05 0.15 0.02 0.08 -0.16 0.04 0.05 -0.21 -0.00 0.14 -0.13 0.06 0.11 -0.12 0.04 -0.20 0.15 0.05 -0.35 0.13 -0.06 -0.04 -0.01 -0.03 -0.03 -0.02 -0.02 -0.08 -0.19 -0.05 -0.26 0.27 -0.02 0.21 0.04 -0.00 0.13 0.13 0.04 -0.01 -0.01 -0.00 -0.24 0.01 -0.06 0.12 -0.02 -0.02 0.05 -0.08 0.13 0.00 -0.01 -0.02 -0.04 0.03 -0.03 0.16 -0.11 0.08 0.00 0.05 0.01 -0.10 -0.06 -0.07 -0.17 0.25 0.08 0.29 -0.06 -0.12 0.04 0.13 0.02 0.02 0.09 -0.03 -0.02 0.04 -0.04 -0.08 0.05 -0.03 -0.03 0.05 0.00 0.03 -0.13 -0.19 0.44 -0.14 0.04 0.01 0.04 0.02 0.00 0.02 0.01 0.02 0.08 0.02 0.11 -0.32 0.07 -0.13 0.19 0.10 -0.27 0.22 0.10 -0.00 -0.00 0.00 -0.03 -0.17 0.25 -0.16 0.12 -0.05 0.11 0.01 -0.18 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.03 0.00 0.01 0.00 0.06 -0.06 -0.06 -0.04 0.07 0.08 0.09 -0.00 -0.09 0.03 0.05 0.02 -0.13 -0.09 0.03 0.04 0.09 0.13 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.23 -0.03 0.33 -0.35 -0.05 0.02 0.00 -0.01 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.01 0.21 0.27 -0.11 -0.31 0.33 0.03 0.13 -0.10 -0.27 -0.00 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.00 0.04 -0.03 -0.00 0.04 -0.02 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.45 0.07 -0.02 -0.21 -0.06 -0.40 0.43 0.08 -0.02 -0.21 -0.06 -0.38 -0.08 -0.12 -0.18 0.18 0.14 -0.03 -0.03 -0.15 -0.13 0.12 0.16 -0.03 0.03 0.00 -0.06 0.03 0.00 -0.01 -0.02 0.03 -0.00 0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.11 -0.14 -0.08 -0.11 -0.19 -0.06 -0.06 -0.16 -0.09 0.02 0.00 0.01 -0.04 0.00 0.01 0.07 -0.04 -0.01 -0.01 0.02 0.01 0.33 0.60 0.29 -0.06 0.05 0.02 0.05 -0.01 -0.02 0.01 0.02 0.00 0.03 -0.04 0.01 -0.00 0.11 0.00 0.11 0.06 -0.02 -0.09 -0.05 -0.14 0.13 -0.00 0.13 -0.12 -0.02 0.01 0.00 -0.10 -0.05 0.07 0.08 -0.01 0.05 0.07 -0.02 -0.25 -0.25 -0.11 0.02 0.01 0.02 -0.08 0.07 0.06 -0.00 -0.00 0.00 0.00 -0.04 0.06 -0.00 0.01 -0.05 -0.01 -0.01 0.00 -0.02 0.00 0.04 0.03 0.00 -0.06 -0.05 0.01 0.06 0.01 -0.00 -0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 0.16 0.24 -0.02 -0.06 -0.23 -0.16 -0.29 -0.20 0.01 0.14 0.18 0.27 -0.19 -0.17 -0.31 0.32 0.21 -0.02 0.03 0.26 0.17 -0.15 -0.28 0.04 -0.07 -0.01 0.12 0.06 -0.06 -0.01 -0.04 0.06 -0.01 0.07 -0.06 -0.08 0.00 0.00 -0.00 0.02 0.04 -0.10 -0.05 -0.02 0.13 0.07 0.03 -0.12 -0.05 -0.01 0.08 0.01 -0.00 -0.02 0.04 -0.00 -0.03 0.02 0.00 -0.04 0.06 -0.10 0.08 -0.10 0.08 -0.00 0.01 -0.03 0.02 -0.02 -0.02 -0.00 0.31 0.03 0.03 -0.19 -0.03 -0.26 -0.01 -0.27 0.02 -0.03 0.27 0.03 0.17 -0.18 0.14 -0.18 0.15 -0.02 0.04 0.30 0.16 -0.15 -0.29 0.03 -0.08 -0.01 0.14 -0.05 0.19 -0.09 0.04 -0.12 0.05 -0.16 0.19 0.18 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.04 -0.01 0.14 -0.07 0.08 -0.11 -0.03 -0.06 -0.02 -0.04 -0.01 -0.06 0.14 -0.03 -0.02 0.00 -0.00 0.02 -0.02 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 0.16 -0.16 0.09 0.14 -0.15 0.06 -0.05 -0.24 -0.04 -0.05 -0.20 -0.03 -0.01 -0.02 0.01 -0.04 -0.01 -0.02 0.11 -0.20 0.11 0.14 -0.23 0.02 0.30 0.66 0.21 -0.04 0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.16 -0.06 -0.08 -0.02 0.01 0.01 0.06 -0.03 0.02 0.06 0.05 -0.02 0.02 0.02 -0.02 -0.18 0.04 -0.01 -0.06 -0.02 0.03 0.08 -0.04 0.00 -0.15 0.16 0.11 -0.01 -0.07 -0.02 -0.05 -0.06 0.00 -0.15 0.18 -0.01 0.20 -0.25 0.15 -0.11 0.19 -0.02 0.15 -0.31 0.10 -0.26 -0.07 -0.22 0.09 0.17 -0.06 -0.02 -0.38 -0.12 0.16 0.13 -0.02 0.14 0.13 -0.08 0.11 -0.05 0.02 -0.04 0.14 0.10 -0.03 0.14 0.01 0.00 0.00 0.00 0.06 -0.03 -0.02 0.03 0.01 -0.06 -0.01 -0.04 0.11 0.01 0.04 0.03 -0.01 0.03 0.04 -0.04 0.01 -0.10 0.01 -0.02 -0.06 -0.02 0.03 -0.03 -0.02 0.04 0.09 -0.02 -0.02 -0.03 -0.02 -0.03 0.00 0.17 -0.31 0.06 -0.10 0.31 -0.07 0.21 -0.27 0.06 -0.12 0.25 -0.10 -0.00 0.26 0.10 -0.19 -0.25 -0.04 0.05 0.18 0.14 -0.12 -0.35 0.01 -0.05 0.03 0.15 -0.01 -0.10 0.10 -0.03 0.24 0.02 0.05 -0.10 -0.13 -0.00 -0.01 -0.00 -0.04 0.01 0.03 -0.01 0.01 0.00 0.06 -0.03 0.02 0.07 0.19 0.05 0.06 0.17 0.04 -0.12 -0.13 -0.08 -0.08 -0.14 -0.05 0.03 -0.02 0.01 -0.11 -0.14 -0.11 0.07 0.10 0.06 0.11 0.13 -0.00 0.11 0.10 0.06 0.10 0.10 0.06 0.10 0.07 0.05 0.09 0.08 0.06 -0.09 -0.22 -0.05 -0.09 -0.21 -0.07 0.00 -0.34 0.01 0.02 -0.34 -0.03 0.06 0.07 0.04 0.10 -0.04 0.02 -0.15 -0.47 0.02 -0.16 0.04 0.18 0.00 0.01 -0.00 -0.03 -0.03 0.11 0.01 0.01 -0.04 -0.01 0.01 0.00 0.02 0.05 0.01 0.01 0.05 0.01 0.00 -0.06 -0.01 -0.01 -0.04 -0.02 -0.04 0.03 -0.02 0.09 0.20 -0.17 -0.02 -0.14 0.07 -0.11 -0.13 -0.01 0.03 0.01 0.02 0.02 0.09 0.02 0.04 0.02 0.02 -0.00 0.07 -0.00 0.00 -0.05 -0.00 0.02 -0.13 0.00 0.00 -0.05 0.01 -0.02 -0.10 -0.01 -0.00 -0.01 0.01 0.03 -0.02 -0.00 0.26 -0.37 0.01 0.34 0.63 0.26 0.00 0.00 0.00 -0.11 0.07 -0.05 -0.01 -0.02 0.05 0.00 0.03 -0.05 0.04 0.09 0.03 0.04 0.11 0.01 0.01 -0.13 -0.00 -0.05 -0.08 -0.02 -0.00 -0.02 0.03 0.19 0.03 0.11 -0.07 -0.04 -0.08 -0.06 -0.08 0.01 0.06 0.19 0.02 0.07 -0.03 0.03 -0.03 0.15 0.01 0.08 0.04 0.07 0.05 -0.30 0.01 -0.02 -0.07 -0.01 -0.02 -0.25 -0.04 0.03 -0.12 -0.02 0.04 0.01 -0.02 -0.06 0.08 -0.05 0.12 0.61 -0.08 -0.00 -0.33 -0.26 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.06 -0.20 0.02 -0.06 0.21 -0.03 0.06 0.10 0.04 -0.05 -0.12 -0.03 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.12 -0.38 0.04 0.12 -0.35 0.06 -0.13 0.44 -0.05 -0.13 0.44 -0.06 0.04 0.19 0.03 0.06 0.17 0.04 -0.05 -0.16 -0.05 -0.06 -0.17 -0.03 -0.05 -0.12 -0.03 -0.02 -0.00 -0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.23 -0.09 -0.02 0.03 -0.01 0.00 -0.17 0.14 -0.07 0.08 0.04 0.07 -0.06 0.02 -0.05 0.13 -0.23 0.04 0.04 -0.03 0.03 -0.21 0.12 -0.05 -0.14 -0.01 0.07 0.01 0.01 0.00 0.02 0.02 0.00 0.10 0.30 0.04 0.04 0.16 0.03 -0.13 0.17 -0.06 -0.06 0.12 -0.00 0.18 -0.34 0.08 0.03 -0.20 0.04 -0.05 0.10 -0.07 -0.04 0.17 0.00 -0.08 -0.21 -0.08 -0.34 0.26 -0.05 0.00 -0.06 0.05 0.11 -0.01 -0.07 0.00 0.00 0.00 -0.06 0.02 0.00 -0.01 0.00 -0.00 0.06 -0.02 0.03 0.18 0.02 0.09 -0.17 -0.04 -0.09 -0.12 -0.04 -0.07 0.12 -0.01 0.06 0.05 -0.03 0.02 0.03 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 0.10 0.09 0.14 0.12 0.07 -0.19 0.17 -0.12 -0.23 0.17 -0.11 -0.14 0.06 -0.05 -0.11 0.04 -0.08 -0.07 0.39 -0.10 -0.15 0.37 0.02 -0.19 -0.44 -0.12 0.08 -0.04 0.02 0.00 0.02 -0.01 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.02 0.06 0.01 0.04 -0.10 0.07 0.01 -0.12 -0.06 -0.00 0.11 -0.05 -0.02 0.12 0.04 0.00 -0.07 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.25 -0.20 -0.05 0.18 0.20 0.21 0.28 0.02 0.07 -0.20 -0.00 -0.20 -0.23 -0.01 -0.22 0.36 -0.07 0.08 0.07 0.23 0.13 -0.15 -0.24 -0.01 -0.08 -0.01 0.15 0.28 -0.09 -0.14 0.04 0.02 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.01 -0.04 0.10 0.08 -0.03 -0.05 -0.02 0.01 0.03 0.03 0.00 -0.06 -0.02 0.05 -0.05 -0.02 -0.00 0.05 -0.17 0.11 -0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.12 -0.19 0.04 -0.09 0.05 -0.08 -0.11 -0.14 -0.03 0.08 0.07 0.09 0.04 0.01 0.03 0.01 -0.14 -0.02 -0.05 -0.12 -0.08 0.08 0.13 0.01 0.04 -0.01 -0.09 0.73 -0.35 -0.13 0.22 0.02 -0.05 0.04 -0.03 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.04 -0.04 0.00 0.00 -0.00 0.04 0.00 -0.08 -0.02 -0.03 0.08 -0.04 -0.00 0.08 0.08 -0.05 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 -0.37 0.04 -0.09 0.40 -0.03 -0.08 -0.34 -0.02 0.04 0.36 0.08 -0.20 0.23 -0.13 0.22 -0.22 0.08 -0.08 -0.19 -0.12 0.14 0.20 0.02 0.08 0.01 -0.14 -0.08 0.05 -0.04 -0.09 -0.00 0.02 -0.05 0.00 0.03 -0.00 -0.00 0.00 0.02 -0.02 0.05 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.06 -0.01 -0.02 0.05 -0.01 -0.00 0.03 -0.00 -0.01 0.04 -0.00 -0.01 0.04 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.05 0.03 0.01 0.69 0.12 -0.18 -0.64 -0.13 0.19 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.02 0.01 0.00 0.03 -0.10 0.01 0.06 -0.06 0.03 -0.02 -0.04 -0.02 -0.05 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.15 0.51 -0.05 -0.14 0.48 -0.07 -0.06 0.31 -0.01 -0.07 0.36 -0.03 -0.09 0.25 -0.01 -0.07 0.22 -0.05 0.03 -0.08 0.08 0.09 -0.06 -0.02 0.06 0.17 0.04 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.09 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 -0.00 0.06 0.02 -0.00 -0.02 -0.00 -0.01 0.02 0.02 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.20 -0.26 0.07 -0.18 0.29 -0.11 -0.21 0.55 -0.08 0.18 -0.51 0.09 -0.08 0.16 -0.03 0.07 -0.15 0.03 0.04 0.11 0.06 -0.06 -0.12 -0.02 -0.02 0.01 0.04 0.04 -0.02 -0.02 -0.03 -0.00 0.01 -0.04 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.03 0.03 0.02 0.00 -0.04 0.01 -0.00 -0.02 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.40 0.01 -0.04 0.41 0.01 -0.04 0.02 -0.02 0.04 -0.01 0.02 0.11 -0.52 0.02 -0.11 0.57 -0.05 -0.01 -0.01 -0.01 0.02 -0.00 0.00 0.02 0.01 -0.02 -0.13 0.07 0.06 0.06 0.00 -0.01 0.06 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.08 -0.00 -0.03 0.14 -0.01 0.01 -0.07 0.00 0.04 0.00 0.02 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.22 -0.04 -0.07 0.23 -0.02 0.12 -0.47 0.06 0.14 -0.49 0.05 -0.10 0.36 0.00 -0.06 0.34 -0.05 -0.03 -0.06 -0.14 -0.13 -0.07 0.04 -0.08 -0.17 -0.05 0.01 0.01 0.00 0.07 0.01 -0.02 0.07 0.01 -0.03 -0.00 -0.00 0.00 -0.03 0.04 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 -0.11 -0.06 0.02 0.02 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.05 0.01 0.01 -0.07 0.01 -0.02 0.06 -0.01 -0.01 0.05 -0.00 -0.05 0.11 -0.02 0.04 -0.06 0.01 0.00 0.02 0.02 0.02 0.02 -0.01 0.01 0.03 0.01 -0.13 0.07 0.01 0.61 0.16 -0.18 0.66 0.16 -0.19 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 -0.03 -0.14 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.01 -0.02 0.03 -0.02 0.04 -0.10 0.02 0.04 -0.10 0.02 -0.00 0.02 0.00 -0.01 0.03 -0.00 -0.09 0.53 0.18 0.09 0.54 -0.14 0.33 0.40 0.19 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 -0.05 0.11 -0.02 0.01 -0.05 0.00 0.03 -0.13 0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.31 0.02 0.10 -0.34 0.07 -0.04 0.12 -0.02 -0.05 0.14 -0.02 -0.10 0.54 0.08 -0.04 0.59 -0.09 0.02 0.02 0.05 0.05 0.03 -0.01 0.01 0.03 0.01 0.06 -0.02 -0.00 -0.05 -0.04 0.02 -0.07 -0.03 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.04 -0.01 -0.22 0.62 -0.22 0.04 0.40 0.58 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.02 0.03 0.01 0.02 0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.42 0.11 -0.08 0.16 0.09 0.41 -0.36 -0.11 0.07 -0.13 -0.09 -0.35 -0.11 -0.06 -0.28 -0.32 -0.04 0.05 0.08 0.01 0.19 0.20 0.02 -0.03 -0.06 -0.08 -0.04 0.07 -0.04 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.01 0.02 0.03 0.01 -0.05 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.16 -0.03 0.03 -0.06 -0.02 -0.15 -0.32 -0.13 0.06 -0.11 -0.12 -0.31 0.16 0.05 0.38 0.43 0.02 -0.07 0.15 0.02 0.33 0.37 0.02 -0.04 -0.12 -0.17 -0.09 -0.09 0.05 0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.02 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.04 -0.04 -0.01 0.02 0.03 -0.00 0.01 -0.00 0.01 0.02 0.00 -0.00 0.21 -0.42 0.16 -0.27 0.42 -0.07 -0.34 -0.02 0.62 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.02 -0.03 0.01 -0.02 0.04 -0.00 0.02 -0.03 0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.30 -0.09 0.06 -0.10 -0.08 -0.30 0.20 0.00 -0.04 0.07 -0.01 0.19 -0.14 -0.02 -0.33 -0.37 -0.01 0.06 0.18 -0.00 0.39 0.41 0.04 -0.05 -0.16 -0.20 -0.08 0.07 -0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.03 -0.02 -0.05 -0.01 -0.03 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.38 0.12 -0.08 0.13 0.10 0.37 0.42 0.08 -0.08 0.15 0.05 0.41 0.08 0.03 0.20 0.23 -0.00 -0.04 0.11 0.01 0.25 0.27 0.03 -0.03 -0.10 -0.11 -0.05 -0.07 0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.04 -0.18 0.09 0.04 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.03 -0.04 -0.00 0.00 0.00 0.11 -0.07 0.05 -0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.03 0.02 0.03 -0.01 -0.00 0.01 0.00 0.03 0.22 -0.20 0.25 0.06 0.21 -0.08 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 0.73 -0.40 -0.06 0.12 -0.05 0.00 0.07 -0.02 -0.09 -0.00 -0.00 0.00 0.02 0.01 -0.05 0.09 0.11 -0.36 0.13 -0.03 -0.13 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 -0.02 0.03 -0.00 -0.00 -0.00 -0.31 -0.13 0.66 -0.02 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.03 -0.01 -0.01 -0.02 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.17 0.22 -0.23 -0.12 0.02 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 0.23 0.03 -0.10 0.06 -0.02 0.03 0.15 -0.04 -0.12 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.08 -0.00 0.46 0.57 0.01 -0.41 -0.52 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.06 0.01 -0.04 -0.05 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.23 -0.18 -0.04 0.09 0.05 0.09 0.64 0.58 0.13 -0.29 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.08 0.02 -0.04 0.01 0.01 0.09 -0.13 0.10 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 -0.37 -0.26 -0.06 0.13 -0.02 -0.03 -0.20 -0.22 -0.05 0.11 0.02 0.01 -0.01 0.00 0.00 0.04 0.44 0.11 -0.22 0.04 0.08 0.50 -0.28 0.24 -0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.08 0.63 0.44 0.09 -0.22 0.00 0.01 0.06 0.13 0.03 -0.06 -0.02 -0.01 0.01 -0.00 -0.01 -0.04 0.28 0.07 -0.14 0.03 0.05 0.33 -0.21 0.18 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.03 0.04 0.00 -0.07 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.23 0.34 0.08 -0.16 0.07 0.09 0.62 -0.52 -0.12 0.23 -0.04 -0.01 0.02 0.00 0.00 0.02 0.14 0.04 -0.07 -0.02 -0.02 -0.15 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.07 -0.02 -0.00 0.03 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.07 -0.54 0.58 0.12 -0.27 -0.03 -0.04 -0.27 0.24 0.05 -0.11 -0.13 -0.03 0.07 0.01 0.01 0.10 -0.17 -0.04 0.08 0.02 0.03 0.19 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.06 0.01 -0.03 0.00 0.00 0.01 0.02 0.00 -0.01 0.59 0.15 -0.32 0.07 0.10 0.71 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.13 0.27 0.78 -0.20 0.40 -0.31 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.04 0.00 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.10 -0.10 -0.02 0.05 0.02 0.03 0.23 -0.20 -0.05 0.09 0.03 0.01 -0.01 -0.00 -0.00 -0.04 -0.57 -0.15 0.27 0.06 0.11 0.65 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.06 0.07 0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.32 0.09 -0.17 0.01 0.06 0.33 0.59 -0.53 0.31 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 0.04 0.00 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.13 -0.12 -0.03 0.06 0.00 0.00 0.03 -0.03 -0.00 0.01 -0.61 -0.16 0.31 0.08 0.10 0.66 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.18 -0.49 -0.30 0.63 -0.46 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.25 0.96 -0.00 0.00 0.00 -0.00 0.00 -0.00 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 1 126.90040 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 280.98720 0.99812 -0.06131 -0.00213 0.06131 0.99812 -0.00114 0.0022 0.00101 1.0 asymmetric 1 0.03280 0.00939 0.00752 0.68350 0.19562 0.15669 503569.2 18.65 34.38 69.99 91.52 105.66 171.32 180.48 205.47 299.70 333.22 342.44 370.16 448.85 458.07 505.13 533.84 624.22 680.39 754.39 897.00 986.46 1077.39 1119.80 1152.88 1279.71 1313.11 1375.23 1412.97 1458.90 1478.41 1484.02 1528.01 1596.42 1629.32 1696.58 1768.95 1819.21 1858.33 1867.01 1906.52 1929.29 1984.96 2003.23 2019.79 2033.14 2096.73 2108.01 2119.98 2131.39 2138.28 2152.40 2194.03 2412.91 3272.49 4325.46 4336.27 4339.57 4358.76 4394.42 4411.46 4423.74 4425.39 4430.90 4477.56 4494.26 5182.32 0.191799 0.206230 0.207175 0.145417 -528.599040 -528.584609 -528.583665 -528.645422 129.412 48.871 129.979 0.000 0.000 0.000 0.889 2.981 42.798 0.889 2.981 33.994 127.634 42.909 53.188 1 0.593 1.987 7.496 2 0.593 1.985 6.281 3 0.595 1.978 4.872 4 0.597 1.972 4.342 5 0.599 1.967 4.059 6 0.609 1.933 3.115 7 0.610 1.928 3.015 8 0.616 1.910 2.766 9 0.642 1.828 2.058 10 0.653 1.793 1.867 11 0.656 1.782 1.818 12 0.667 1.750 1.680 13 0.700 1.651 1.352 14 0.705 1.638 1.318 15 0.728 1.573 1.161 16 0.743 1.532 1.075 17 0.795 1.396 0.846 18 0.830 1.310 0.729 19 0.879 1.196 0.600 0.129666e-66 -66.887172 -154.013406 0.215940e+22 21.334333 49.124116 0.116808e-81 -81.932527 -188.656616 1 0.159866e+02 1.203755 2.771749 2 0.866674e+01 0.937856 2.159493 3 0.425007e+01 0.628396 1.446936 4 0.324494e+01 0.511207 1.177097 5 0.280706e+01 0.448252 1.032137 6 0.171661e+01 0.234672 0.540353 7 0.162700e+01 0.211389 0.486741 8 0.142271e+01 0.153118 0.352566 9 0.954140e+00 -0.020388 -0.046945 10 0.849822e+00 -0.070672 -0.162728 11 0.824579e+00 -0.083768 -0.192883 12 0.755956e+00 -0.121503 -0.279772 13 0.605439e+00 -0.217930 -0.501801 14 0.591018e+00 -0.228400 -0.525910 15 0.525150e+00 -0.279717 -0.644071 16 0.490324e+00 -0.309517 -0.712689 17 0.400394e+00 -0.397512 -0.915306 18 0.355815e+00 -0.448776 -1.033344 19 0.306626e+00 -0.513391 -1.182126 0.194526e+07 6.288978 14.480906 1 0.164944e+02 1.217336 2.803020 2 0.918116e+01 0.962897 2.217153 3 0.477938e+01 0.679372 1.564311 4 0.378323e+01 0.577863 1.330579 5 0.335124e+01 0.525206 1.209331 6 0.228795e+01 0.359446 0.827655 7 0.220210e+01 0.342837 0.789411 8 0.200802e+01 0.302767 0.697148 9 0.157721e+01 0.197890 0.455658 10 0.148600e+01 0.172019 0.396089 11 0.146433e+01 0.165639 0.381397 12 0.140635e+01 0.148093 0.340998 13 0.128521e+01 0.108974 0.250923 14 0.127415e+01 0.105219 0.242276 15 0.122511e+01 0.088175 0.203030 16 0.120030e+01 0.079289 0.182570 17 0.114056e+01 0.057118 0.131518 18 0.111368e+01 0.046761 0.107671 19 0.108653e+01 0.036042 0.082991 0.100000e+01 0.000000 0.000000 0.185133e+09 8.267484 19.036585 0.599613e+07 6.777871 15.606625 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0631 -0.4649 -3.3713 3.5654 -66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462 11.9096 0.1802 -12.0898 3.7592 -8.0626 -3.3462 -171.3223 -17.4294 -14.5914 -92.8587 -37.6378 -23.4995 -65.6842 -17.5549 -1.3152 -10.4090 -4449.4081 -1723.3172 -239.0469 357.5827 -66.7742 227.9026 0.6374 -26.7561 -16.3940 -1074.1081 -834.9040 -340.6184 -33.5877 -4.0668 79.2107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7908393 1.491E-10 1.335E-5 0.1917994 0.2062304 -528.5846089 -528.5836647 -528.6454222 10.1378384,-0.5606442,-9.5771942,0.9762192,-5.5765142,-0.2875855 C01 [X(C8H12I1N1O2)] -0.3798939 -0.285639 1.3197452 0.1160721 0.0665318 -0.0155239 0.1108633 0.2459639 0.0144041 -0.0060477 0.0042609 0.293144 -1.454993 -0.5373937 -0.049759 -1.0156461 -1.5330005 -0.3040281 -0.1185185 -0.4211636 -0.813179 -0.9615375 -0.1263436 0.4285434 -0.1378426 -0.8305672 -0.3047193 0.4415175 -0.0899568 -1.7547781 -1.3968497 -0.5506617 0.4595469 -0.3847858 -1.1071341 0.1654635 0.3267176 0.2314836 -0.7401644 0.0475678 0.0424727 -0.0250869 -0.0286977 -0.0922738 -0.0140542 -0.1197412 -0.0270033 0.245534 0.2173999 0.0604054 -0.0554077 0.0203668 0.1091263 0.006032 -0.0176968 0.0106042 0.2137313 0.4977608 0.1808996 -0.0315462 0.1368116 0.7982339 0.018542 0.1826785 0.1625859 0.2614761 0.1014478 0.0238716 -0.0141616 0.0232747 0.0039177 0.0063231 -0.0273116 -0.008729 0.147618 1.9452222 1.0480813 -0.7641296 1.2879942 1.9583082 0.4369452 -0.5581794 0.2612006 2.4000347 1.6124704 0.082035 -0.0504651 0.299836 0.6588577 -0.0851154 -0.2698363 -0.1590416 0.4330386 -0.7168912 0.2298995 -0.0113724 0.4006445 -0.3357337 0.0402196 -0.0218273 0.0909019 -0.0602175 0.2756008 -0.3933014 0.0478052 -0.400227 -0.1440175 -0.0348478 0.0319924 -0.037675 -0.3995696 0.0650541 0.0108734 -0.0286224 0.0121514 0.0217525 0.0029597 -0.0585629 -0.0002276 -0.2451933 -0.1884704 -0.0382486 0.0710829 -0.0385114 0.0163084 0.0078946 0.1055683 0.0164427 0.0421331 0.0580472 0.0043243 -0.0425029 0.0158082 0.0083719 0.0336741 -0.0767832 0.0062502 -0.2563176 -0.2403969 -0.0433426 0.0844546 -0.0195742 0.007281 0.0045012 0.1178123 0.0103435 0.0377218 -0.1487846 -0.0305765 0.0767278 -0.0321098 -0.0020687 -0.0034476 0.1096964 0.0005747 0.0669578 0.0872648 0.0038728 -0.0183101 -0.0108675 -0.0017617 0.040171 -0.0943253 -0.0094223 -0.1328856 -0.1962567 0.0214314 0.0934999 -0.0336916 0.0530897 0.0351989 0.1156753 0.0234079 0.0419557 0.0693865 0.0383667 -0.0207308 0.0288147 0.0560467 0.0113696 -0.0518275 0.0631908 -0.2295357 0.0348205 -0.08131 -0.0551492 -0.0643254 -0.2126972 -0.0747491 -0.0481408 -0.093737 0.0557393 0.3711907 -0.105777 -0.0324979 -0.1498644 0.2283975 0.0202587 -0.015781 -0.0368756 0.2993295 -0.1215078 0.0427689 -0.0562272 -0.0153829 0.0951854 0.0181576 0.0219587 0.095634 0.0011514 -0.0736178 0.0511206 0.0098322 -0.0050391 -0.0015865 -0.0411534 0.0309624 -0.0930492 0.0922755 217.9433412|-21.8908892|171.5822703|-0.2340073|-1.4308184|146.1607495 0.000003058 -0.000002084 0.000001645 -0.000019323 0.000014067 0.000022213 -0.000010952 0.000012561 0.000041667 0.000005741 -0.000001513 0.000000063 -0.000012283 0.000004309 -0.000007287 0.000010191 -0.000003648 0.000005513 0.000014341 0.000013520 0.000017110 -0.000006350 0.000006745 -0.000002488 0.000007910 -0.000028024 -0.000068988 0.000039377 -0.000009661 -0.000017457 -0.000011722 0.000015050 0.000012223 0.000001984 -0.000000897 -0.000002002 0.000002651 -0.000000675 0.000002352 0.000003241 -0.000001062 0.000001889 -0.000000602 -0.000001030 -0.000001691 -0.000002718 -0.000000762 -0.000002007 -0.000006484 -0.000003548 -0.000003999 -0.000004282 -0.000003115 -0.000003926 0.000002911 -0.000002430 0.000001379 0.000001673 -0.000001738 0.000002288 0.000002218 -0.000002811 0.000001470 -0.000007048 -0.000008755 -0.000000647 -0.000011728 0.000002792 0.000000107 -0.000001803 0.000002711 0.000000574 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:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.28,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #PB3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.2799,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF9/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iodocarb CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0190947329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384770 0.000000 5.426496 2.283062 0.000000 6.607721 2.236474 2.290737 0.000000 6.775001 4.317088 3.434637 2.500892 0.000000 7.885378 5.782375 4.587260 3.852693 1.530656 0.000000 7.282822 3.620447 2.849705 1.463916 1.529257 2.539198 0.000000 7.853027 6.747858 5.590360 5.046742 2.546423 1.529901 3.907424 0.000000 5.657082 1.369517 1.227002 1.343875 3.216874 4.587413 2.451530 5.649831 0.000000 4.675781 1.449168 2.692888 3.568486 5.399741 6.822797 4.833671 7.677148 2.393732 0.000000 3.218013 2.412681 3.083111 4.212810 5.456969 6.844101 5.291943 7.431129 3.044235 1.457817 0.000000 2.010948 3.481916 3.830827 5.016489 5.796901 7.102005 5.929140 7.450053 3.932361 2.665114 1.207373 0.000000 6.794464 4.430899 4.082153 2.746880 1.096239 2.162874 2.153127 2.780652 3.593931 5.592512 5.597429 5.886775 0.000000 5.803076 4.052262 2.928151 2.728963 1.095804 2.162752 2.151421 2.783310 2.968640 4.900903 4.734446 4.939637 1.762193 0.000000 8.087047 5.986963 4.429222 4.121853 2.155704 1.096489 2.760098 2.160636 4.680344 6.915545 6.979310 7.268671 3.063660 2.506592 0.000000 8.826557 6.248775 5.260895 4.132771 2.156871 1.096608 2.759348 2.160741 5.098263 7.420620 7.590875 7.943003 2.510500 3.064258 1.756367 0.000000 8.273904 4.296235 3.834614 2.067736 2.166721 2.798808 1.091469 4.219297 3.290479 5.619307 6.203128 6.891878 2.496627 3.061654 3.123689 2.570668 0.000000 7.518362 3.949174 2.608026 2.078783 2.165735 2.772350 1.091496 4.202196 2.635596 4.976441 5.481203 6.144558 3.062700 2.514444 2.542290 3.080840 1.759375 0.000000 7.062268 6.629526 5.338488 5.208488 2.808716 2.176907 4.229474 1.094886 5.558968 7.382179 6.962200 6.844439 3.137906 2.598969 2.522388 3.076841 4.776233 4.428955 0.000000 7.904911 6.869833 6.051878 5.218410 2.810739 2.177277 4.229928 1.094917 5.918683 7.861769 7.580483 7.562654 2.598121 3.144747 3.076976 2.522267 4.432763 4.761382 1.767984 0.000000 8.805892 7.755352 6.472021 5.969320 3.500155 2.181542 4.715027 1.093986 6.602590 8.683984 8.456958 8.466957 3.786424 3.787465 2.504160 2.504948 4.904225 4.878241 1.768598 1.768608 0.000000 6.855813 2.333610 3.151717 1.010909 2.983388 4.361318 2.139439 5.465110 2.015625 3.776218 4.455083 5.263768 2.855147 3.334138 4.816361 4.498650 2.369157 2.960775 5.708720 5.442868 6.413621 0.000000 5.170608 2.089495 2.515286 3.871405 5.702869 7.013464 5.000555 7.955757 2.603543 1.091610 2.109834 3.224632 6.081322 5.187330 6.936552 7.625928 5.807924 4.905641 7.641339 8.277485 8.900089 4.280259 0.000000 5.163471 2.018037 3.720499 4.246526 6.256710 7.721956 5.622292 8.589502 3.246041 1.090156 2.105342 3.209633 6.332979 5.840529 7.876311 8.247374 6.292854 5.842662 8.339347 8.694398 9.615180 4.240130 1.772979 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:-3.1935,-.8438,-.0233;.9625,2.5346,-.5799;1.574,1.3869,1.2965;2.9558,1.5218,-.5256;3.575,-.8921,-.3157;4.6208,-1.8705,.2245;3.9518,.5645,-.0415;4.2552,-3.3312,-.0465;1.8232,1.7644,.156;-.3127,2.8386,.0378;-1.2174,1.6955,.0244;-1.9741,.7551,-.0024;3.4581,-1.0345,-1.3963;2.6015,-1.1003,.1423;4.7363,-1.7144,1.3036;5.5943,-1.645,-.2274;4.8975,.8111,-.5275;4.0831,.7272,1.0297;3.2984,-3.5887,.4194;4.1632,-3.5199,-1.1211;5.014,-4.0127,.349;2.9666,1.776,-1.504;-.1548,3.198,1.0564;-.7163,3.6544,-.5622; 0.6834967 0.1956223 0.1566891 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 -528.790839311828 -528.790839312 1 5.183784354411e+02 -2.509770610295e+03 8.223873398028e+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. PT114.100S 2022-12-15T13:13:19.000 -19.17490 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11779 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64398 -0.59372 -0.57891 -0.57300 -0.51814 -0.50361 -0.47287 -0.45976 -0.45520 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02274 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07119 0.07801 0.08237 0.09297 0.09460 0.09745 0.11043 0.11116 0.11461 0.11910 0.13165 0.14139 0.14803 0.15177 0.15480 0.15831 0.16496 0.17079 0.17938 0.18349 0.18388 0.19293 0.19495 0.19741 0.20194 0.20997 0.21485 0.22006 0.22548 0.23567 0.23592 0.24249 0.24907 0.25203 0.25431 0.26508 0.26854 0.27377 0.28130 0.28534 0.28851 0.29233 0.30273 0.30927 0.31334 0.31486 0.32853 0.34091 0.34926 0.36199 0.36981 0.39521 0.39959 0.40862 0.41855 0.42702 0.43923 0.45000 0.47609 0.48820 0.49296 0.52259 0.52418 0.52898 0.53749 0.54360 0.56148 0.56673 0.57701 0.59141 0.59801 0.61078 0.61820 0.63427 0.64006 0.64627 0.65871 0.66253 0.66686 0.67128 0.68093 0.68980 0.69278 0.69712 0.71319 0.71612 0.72087 0.73138 0.73978 0.75263 0.76246 0.77540 0.80386 0.82529 0.85862 0.87592 0.87865 0.89890 0.91170 0.92981 0.97090 0.97879 0.99024 1.03277 1.03734 1.04802 1.08049 1.09363 1.11389 1.11882 1.14436 1.16066 1.17608 1.19266 1.21738 1.23955 1.26270 1.26501 1.27773 1.28172 1.30527 1.33424 1.34068 1.37573 1.38998 1.40299 1.41490 1.46432 1.47081 1.48407 1.51949 1.54246 1.55282 1.56130 1.57207 1.58172 1.59719 1.60344 1.60842 1.61645 1.65206 1.66695 1.67666 1.68203 1.69423 1.70245 1.71253 1.72779 1.73350 1.74986 1.76552 1.77383 1.78731 1.80415 1.81551 1.83726 1.86447 1.87449 1.90184 1.91365 1.94370 1.95701 2.01696 2.02642 2.04900 2.07142 2.09283 2.11879 2.14880 2.15228 2.17407 2.20296 2.25561 2.28107 2.30426 2.33592 2.34979 2.35688 2.38434 2.40287 2.45822 2.46580 2.47817 2.51138 2.51834 2.53557 2.54507 2.56887 2.58188 2.59473 2.60743 2.63368 2.64854 2.67508 2.68871 2.70617 2.70732 2.71616 2.74452 2.76235 2.76818 2.77954 2.78254 2.79510 2.83053 2.84651 2.86764 2.87957 2.90681 2.91554 2.92663 2.93856 2.94876 2.94976 2.98783 3.01001 3.05205 3.06819 3.07694 3.17836 3.21062 3.22192 3.33983 3.35451 3.36529 3.44011 3.47711 3.59170 3.63234 3.79793 3.80862 3.81671 3.81908 3.85451 3.86878 3.87494 3.88661 3.96092 4.06878 4.10202 4.11584 4.21620 4.34673 4.81465 4.91529 5.03112 5.07250 5.21255 5.38432 5.68405 5.84282 11.96526 23.34874 23.81506 23.86588 23.88082 23.89303 23.92005 23.97927 24.87199 35.60789 49.90055 50.00729 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 0.474432 -0.153874 -0.480082 -0.320225 -0.035406 -0.240583 -0.342863 -0.589765 0.198983 -0.109131 1.866256 -2.424928 0.148389 0.153914 0.147979 0.149866 0.171742 0.179300 0.144834 0.144667 0.147120 0.326780 0.224895 0.217701 -0.00000 1.0631 -0.4649 -3.3713 3.5654 -66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462 11.9096 0.1802 -12.0898 3.7592 -8.0626 -3.3462 -171.3223 -17.4294 -14.5914 -92.8587 -37.6378 -23.4995 -65.6842 -17.5549 -1.3152 -10.4090 -4449.4081 -1723.3172 -239.0469 357.5827 -66.7742 227.9026 0.6374 -26.7561 -16.3940 -1074.1081 -834.9040 -340.6184 -33.5877 -4.0668 79.2107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-12-15T00:00:00.000 0 Wavefunction iodocarb CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7908393 RMSD=3.921e-09 Dipole=-0.3798939,-0.285639,1.3197452 Quadrupole=10.1378383,-0.5606442,-9.5771941,0.9762192,-5.5765141,-0.2875855 PG=C01 [X(C8H12I1N1O2)] 0 2.7964083942 0.0740080489 0.2326130599 0 -2.3664578747 1.5835119625 0.481531517 0 -2.3911677326 0.2243753423 -1.3527284126 0 -3.8057516326 -0.126970685 0.4144687987 0 -3.4293612123 -2.5970856449 0.3080670947 0 -3.9857547732 -3.923623685 -0.2150312893 0 -4.3273463514 -1.4127905683 -0.0520664474 0 -3.0962999563 -5.116153191 0.1418165215 0 -2.8235636485 0.5140523139 -0.2415777392 0 -1.2799500377 2.3388046956 -0.1093338361 0 -0.0047050658 1.6396715422 -0.0083675869 0 1.0551134634 1.0698351854 0.0907320242 0 -3.3201118173 -2.6454247013 1.3977771354 0 -2.4298613898 -2.425285256 -0.1069879155 0 -4.099013913 -3.862051367 -1.3039154912 0 -4.9915778504 -4.0797627884 0.1930001471 0 -5.3175269328 -1.5374536803 0.3898685064 0 -4.458085291 -1.3509924334 -1.1339405677 0 -2.0926942921 -4.9965317892 -0.2791834524 0 -2.9917968727 -5.2170580278 1.2270540427 0 -3.5108574926 -6.0526685955 -0.2427436124 0 -3.9628019166 0.136375512 1.3777556497 0 -1.5140423477 2.5729957939 -1.1495101132 0 -1.2546155112 3.2675125897 0.4610176881 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.2799,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF9/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum iodocarb CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0190947329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384770 0.000000 5.426496 2.283062 0.000000 6.607721 2.236474 2.290737 0.000000 6.775001 4.317088 3.434637 2.500892 0.000000 7.885378 5.782375 4.587260 3.852693 1.530656 0.000000 7.282822 3.620447 2.849705 1.463916 1.529257 2.539198 0.000000 7.853027 6.747858 5.590360 5.046742 2.546423 1.529901 3.907424 0.000000 5.657082 1.369517 1.227002 1.343875 3.216874 4.587413 2.451530 5.649831 0.000000 4.675781 1.449168 2.692888 3.568486 5.399741 6.822797 4.833671 7.677148 2.393732 0.000000 3.218013 2.412681 3.083111 4.212810 5.456969 6.844101 5.291943 7.431129 3.044235 1.457817 0.000000 2.010948 3.481916 3.830827 5.016489 5.796901 7.102005 5.929140 7.450053 3.932361 2.665114 1.207373 0.000000 6.794464 4.430899 4.082153 2.746880 1.096239 2.162874 2.153127 2.780652 3.593931 5.592512 5.597429 5.886775 0.000000 5.803076 4.052262 2.928151 2.728963 1.095804 2.162752 2.151421 2.783310 2.968640 4.900903 4.734446 4.939637 1.762193 0.000000 8.087047 5.986963 4.429222 4.121853 2.155704 1.096489 2.760098 2.160636 4.680344 6.915545 6.979310 7.268671 3.063660 2.506592 0.000000 8.826557 6.248775 5.260895 4.132771 2.156871 1.096608 2.759348 2.160741 5.098263 7.420620 7.590875 7.943003 2.510500 3.064258 1.756367 0.000000 8.273904 4.296235 3.834614 2.067736 2.166721 2.798808 1.091469 4.219297 3.290479 5.619307 6.203128 6.891878 2.496627 3.061654 3.123689 2.570668 0.000000 7.518362 3.949174 2.608026 2.078783 2.165735 2.772350 1.091496 4.202196 2.635596 4.976441 5.481203 6.144558 3.062700 2.514444 2.542290 3.080840 1.759375 0.000000 7.062268 6.629526 5.338488 5.208488 2.808716 2.176907 4.229474 1.094886 5.558968 7.382179 6.962200 6.844439 3.137906 2.598969 2.522388 3.076841 4.776233 4.428955 0.000000 7.904911 6.869833 6.051878 5.218410 2.810739 2.177277 4.229928 1.094917 5.918683 7.861769 7.580483 7.562654 2.598121 3.144747 3.076976 2.522267 4.432763 4.761382 1.767984 0.000000 8.805892 7.755352 6.472021 5.969320 3.500155 2.181542 4.715027 1.093986 6.602590 8.683984 8.456958 8.466957 3.786424 3.787465 2.504160 2.504948 4.904225 4.878241 1.768598 1.768608 0.000000 6.855813 2.333610 3.151717 1.010909 2.983388 4.361318 2.139439 5.465110 2.015625 3.776218 4.455083 5.263768 2.855147 3.334138 4.816361 4.498650 2.369157 2.960775 5.708720 5.442868 6.413621 0.000000 5.170608 2.089495 2.515286 3.871405 5.702869 7.013464 5.000555 7.955757 2.603543 1.091610 2.109834 3.224632 6.081322 5.187330 6.936552 7.625928 5.807924 4.905641 7.641339 8.277485 8.900089 4.280259 0.000000 5.163471 2.018037 3.720499 4.246526 6.256710 7.721956 5.622292 8.589502 3.246041 1.090156 2.105342 3.209633 6.332979 5.840529 7.876311 8.247374 6.292854 5.842662 8.339347 8.694398 9.615180 4.240130 1.772979 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:-3.1935,-.8438,-.0233;.9625,2.5346,-.5799;1.574,1.3869,1.2965;2.9558,1.5218,-.5256;3.575,-.8921,-.3157;4.6208,-1.8705,.2245;3.9518,.5645,-.0415;4.2552,-3.3312,-.0465;1.8232,1.7644,.156;-.3127,2.8386,.0378;-1.2174,1.6955,.0244;-1.9741,.7551,-.0024;3.4581,-1.0345,-1.3963;2.6015,-1.1003,.1423;4.7363,-1.7144,1.3036;5.5943,-1.645,-.2274;4.8975,.8111,-.5275;4.0831,.7272,1.0297;3.2984,-3.5887,.4194;4.1632,-3.5199,-1.1211;5.014,-4.0127,.349;2.9666,1.776,-1.504;-.1548,3.198,1.0564;-.7163,3.6544,-.5622; 0.6834967 0.1956223 0.1566891 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 -528.790839311832 -528.790839311847 -0.000000000015 -528.790839312 2 5.183784354597e+02 -2.509770610294e+03 8.223873397830e+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 4.9968 248.12 0.0029 0.000 45 46 0.70238 -528.607208494 2 Singlet-A 5.1482 240.83 0.0042 0.000 43 46 -0.11083 44 46 0.69656 3 Singlet-A 5.7015 217.46 0.0003 0.000 45 47 0.60733 45 48 0.28899 4 Singlet-A 6.0060 206.43 0.0022 0.000 43 46 0.69488 44 46 0.10777 5 Singlet-A 6.1325 202.17 0.0678 0.000 44 47 0.56100 44 48 0.18243 45 51 0.18327 45 53 -0.22708 6 Singlet-A 6.2926 197.03 0.0075 0.000 45 47 -0.27848 45 48 0.58887 45 49 -0.20338 45 50 0.13578 7 Singlet-A 6.4441 192.40 0.0016 0.000 43 47 -0.39464 44 47 -0.24347 44 48 0.46852 44 49 -0.14826 8 Singlet-A 6.4833 191.24 0.0089 0.000 43 47 0.54664 44 48 0.36035 44 49 -0.11944 44 50 0.13692 9 Singlet-A 6.5914 188.10 0.0006 0.000 44 49 0.18009 44 50 0.11676 44 51 -0.38148 44 53 0.42968 44 54 -0.18284 44 55 0.16412 10 Singlet-A 6.8127 181.99 0.0040 0.000 37 46 -0.12274 39 46 0.23439 42 46 0.58155 45 49 -0.16075 45 50 -0.11814 PT2998.500S 2022-12-15T13:20:35.000 -19.17490 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11779 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64398 -0.59372 -0.57891 -0.57300 -0.51814 -0.50361 -0.47287 -0.45976 -0.45520 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02274 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07119 0.07801 0.08237 0.09297 0.09460 0.09745 0.11043 0.11116 0.11461 0.11910 0.13165 0.14139 0.14803 0.15177 0.15480 0.15831 0.16496 0.17079 0.17938 0.18349 0.18388 0.19293 0.19495 0.19741 0.20194 0.20997 0.21485 0.22006 0.22548 0.23567 0.23592 0.24249 0.24907 0.25203 0.25431 0.26508 0.26854 0.27377 0.28130 0.28534 0.28851 0.29233 0.30273 0.30927 0.31334 0.31486 0.32853 0.34091 0.34926 0.36199 0.36981 0.39521 0.39959 0.40862 0.41855 0.42702 0.43923 0.45000 0.47609 0.48820 0.49296 0.52259 0.52418 0.52898 0.53749 0.54360 0.56148 0.56673 0.57701 0.59141 0.59801 0.61078 0.61820 0.63427 0.64006 0.64627 0.65871 0.66253 0.66686 0.67128 0.68093 0.68980 0.69278 0.69712 0.71319 0.71612 0.72087 0.73138 0.73978 0.75263 0.76246 0.77540 0.80386 0.82529 0.85862 0.87592 0.87865 0.89890 0.91170 0.92981 0.97090 0.97879 0.99024 1.03277 1.03734 1.04802 1.08049 1.09363 1.11389 1.11882 1.14436 1.16066 1.17608 1.19266 1.21738 1.23955 1.26270 1.26501 1.27773 1.28172 1.30527 1.33424 1.34068 1.37573 1.38998 1.40299 1.41490 1.46432 1.47081 1.48407 1.51949 1.54246 1.55282 1.56130 1.57207 1.58172 1.59719 1.60344 1.60842 1.61645 1.65206 1.66695 1.67666 1.68203 1.69423 1.70245 1.71253 1.72779 1.73350 1.74986 1.76552 1.77383 1.78731 1.80415 1.81551 1.83726 1.86447 1.87449 1.90184 1.91365 1.94370 1.95701 2.01696 2.02642 2.04900 2.07142 2.09283 2.11879 2.14880 2.15228 2.17407 2.20296 2.25561 2.28107 2.30426 2.33592 2.34979 2.35688 2.38434 2.40287 2.45822 2.46580 2.47817 2.51138 2.51834 2.53557 2.54507 2.56887 2.58188 2.59473 2.60743 2.63368 2.64854 2.67508 2.68871 2.70617 2.70732 2.71616 2.74452 2.76235 2.76818 2.77954 2.78254 2.79510 2.83053 2.84651 2.86764 2.87957 2.90681 2.91554 2.92663 2.93856 2.94876 2.94976 2.98783 3.01001 3.05205 3.06819 3.07694 3.17836 3.21062 3.22192 3.33983 3.35451 3.36529 3.44011 3.47711 3.59170 3.63234 3.79793 3.80862 3.81671 3.81908 3.85451 3.86878 3.87494 3.88661 3.96092 4.06878 4.10202 4.11584 4.21620 4.34673 4.81465 4.91529 5.03112 5.07250 5.21255 5.38432 5.68405 5.84282 11.96526 23.34874 23.81506 23.86588 23.88082 23.89303 23.92005 23.97927 24.87199 35.60789 49.90055 50.00729 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 0.474432 -0.153874 -0.480082 -0.320225 -0.035406 -0.240583 -0.342863 -0.589765 0.198983 -0.109131 1.866256 -2.424928 0.148389 0.153914 0.147979 0.149866 0.171742 0.179300 0.144834 0.144667 0.147120 0.326780 0.224895 0.217701 0.00000 1.0631 -0.4649 -3.3713 3.5654 -66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462 11.9096 0.1802 -12.0898 3.7592 -8.0626 -3.3462 -171.3223 -17.4294 -14.5914 -92.8587 -37.6378 -23.4995 -65.6842 -17.5549 -1.3152 -10.4090 -4449.4081 -1723.3172 -239.0469 357.5827 -66.7742 227.9026 0.6374 -26.7561 -16.3940 -1074.1081 -834.9040 -340.6184 -33.5877 -4.0668 79.2107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum iodocarb CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7908393 RMSD=3.768e-10 PG=C01 [X(C8H12I1N1O2)] 0 2.7964083942 0.0740080489 0.2326130599 0 -2.3664578747 1.5835119625 0.481531517 0 -2.3911677326 0.2243753423 -1.3527284126 0 -3.8057516326 -0.126970685 0.4144687987 0 -3.4293612123 -2.5970856449 0.3080670947 0 -3.9857547732 -3.923623685 -0.2150312893 0 -4.3273463514 -1.4127905683 -0.0520664474 0 -3.0962999563 -5.116153191 0.1418165215 0 -2.8235636485 0.5140523139 -0.2415777392 0 -1.2799500377 2.3388046956 -0.1093338361 0 -0.0047050658 1.6396715422 -0.0083675869 0 1.0551134634 1.0698351854 0.0907320242 0 -3.3201118173 -2.6454247013 1.3977771354 0 -2.4298613898 -2.425285256 -0.1069879155 0 -4.099013913 -3.862051367 -1.3039154912 0 -4.9915778504 -4.0797627884 0.1930001471 0 -5.3175269328 -1.5374536803 0.3898685064 0 -4.458085291 -1.3509924334 -1.1339405677 0 -2.0926942921 -4.9965317892 -0.2791834524 0 -2.9917968727 -5.2170580278 1.2270540427 0 -3.5108574926 -6.0526685955 -0.2427436124 0 -3.9628019166 0.136375512 1.3777556497 0 -1.5140423477 2.5729957939 -1.1495101132 0 -1.2546155112 3.2675125897 0.4610176881 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #PB3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7964,.074,.2326;-2.3665,1.5835,.4815;-2.3912,.2244,-1.3527;-3.8058,-.127,.4145;-3.4294,-2.5971,.3081;-3.9858,-3.9236,-.215;-4.3273,-1.4128,-.0521;-3.0963,-5.1162,.1418;-2.8236,.5141,-.2416;-1.2799,2.3388,-.1093;-.0047,1.6397,-.0084;1.0551,1.0698,.0907;-3.3201,-2.6454,1.3978;-2.4299,-2.4253,-.107;-4.099,-3.8621,-1.3039;-4.9916,-4.0798,.193;-5.3175,-1.5375,.3899;-4.4581,-1.351,-1.1339;-2.0927,-4.9965,-.2792;-2.9918,-5.2171,1.2271;-3.5109,-6.0527,-.2427;-3.9628,.1364,1.3778;-1.514,2.573,-1.1495;-1.2546,3.2675,.461; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF9/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iodocarb CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(3df,2p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0190947329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384770 0.000000 5.426496 2.283062 0.000000 6.607721 2.236474 2.290737 0.000000 6.775001 4.317088 3.434637 2.500892 0.000000 7.885378 5.782375 4.587260 3.852693 1.530656 0.000000 7.282822 3.620447 2.849705 1.463916 1.529257 2.539198 0.000000 7.853027 6.747858 5.590360 5.046742 2.546423 1.529901 3.907424 0.000000 5.657082 1.369517 1.227002 1.343875 3.216874 4.587413 2.451530 5.649831 0.000000 4.675781 1.449168 2.692888 3.568486 5.399741 6.822797 4.833671 7.677148 2.393732 0.000000 3.218013 2.412681 3.083111 4.212810 5.456969 6.844101 5.291943 7.431129 3.044235 1.457817 0.000000 2.010948 3.481916 3.830827 5.016489 5.796901 7.102005 5.929140 7.450053 3.932361 2.665114 1.207373 0.000000 6.794464 4.430899 4.082153 2.746880 1.096239 2.162874 2.153127 2.780652 3.593931 5.592512 5.597429 5.886775 0.000000 5.803076 4.052262 2.928151 2.728963 1.095804 2.162752 2.151421 2.783310 2.968640 4.900903 4.734446 4.939637 1.762193 0.000000 8.087047 5.986963 4.429222 4.121853 2.155704 1.096489 2.760098 2.160636 4.680344 6.915545 6.979310 7.268671 3.063660 2.506592 0.000000 8.826557 6.248775 5.260895 4.132771 2.156871 1.096608 2.759348 2.160741 5.098263 7.420620 7.590875 7.943003 2.510500 3.064258 1.756367 0.000000 8.273904 4.296235 3.834614 2.067736 2.166721 2.798808 1.091469 4.219297 3.290479 5.619307 6.203128 6.891878 2.496627 3.061654 3.123689 2.570668 0.000000 7.518362 3.949174 2.608026 2.078783 2.165735 2.772350 1.091496 4.202196 2.635596 4.976441 5.481203 6.144558 3.062700 2.514444 2.542290 3.080840 1.759375 0.000000 7.062268 6.629526 5.338488 5.208488 2.808716 2.176907 4.229474 1.094886 5.558968 7.382179 6.962200 6.844439 3.137906 2.598969 2.522388 3.076841 4.776233 4.428955 0.000000 7.904911 6.869833 6.051878 5.218410 2.810739 2.177277 4.229928 1.094917 5.918683 7.861769 7.580483 7.562654 2.598121 3.144747 3.076976 2.522267 4.432763 4.761382 1.767984 0.000000 8.805892 7.755352 6.472021 5.969320 3.500155 2.181542 4.715027 1.093986 6.602590 8.683984 8.456958 8.466957 3.786424 3.787465 2.504160 2.504948 4.904225 4.878241 1.768598 1.768608 0.000000 6.855813 2.333610 3.151717 1.010909 2.983388 4.361318 2.139439 5.465110 2.015625 3.776218 4.455083 5.263768 2.855147 3.334138 4.816361 4.498650 2.369157 2.960775 5.708720 5.442868 6.413621 0.000000 5.170608 2.089495 2.515286 3.871405 5.702869 7.013464 5.000555 7.955757 2.603543 1.091610 2.109834 3.224632 6.081322 5.187330 6.936552 7.625928 5.807924 4.905641 7.641339 8.277485 8.900089 4.280259 0.000000 5.163471 2.018037 3.720499 4.246526 6.256710 7.721956 5.622292 8.589502 3.246041 1.090156 2.105342 3.209633 6.332979 5.840529 7.876311 8.247374 6.292854 5.842662 8.339347 8.694398 9.615180 4.240130 1.772979 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:-3.1935,-.8438,-.0233;.9625,2.5346,-.5799;1.574,1.3869,1.2965;2.9558,1.5218,-.5256;3.575,-.8921,-.3157;4.6208,-1.8705,.2245;3.9518,.5645,-.0415;4.2552,-3.3312,-.0465;1.8232,1.7644,.156;-.3127,2.8386,.0378;-1.2174,1.6955,.0244;-1.9741,.7551,-.0024;3.4581,-1.0345,-1.3963;2.6015,-1.1003,.1423;4.7363,-1.7144,1.3036;5.5943,-1.645,-.2274;4.8975,.8111,-.5275;4.0831,.7272,1.0297;3.2984,-3.5887,.4194;4.1632,-3.5199,-1.1211;5.014,-4.0127,.349;2.9666,1.776,-1.504;-.1548,3.198,1.0564;-.7163,3.6544,-.5622; 0.6834967 0.1956223 0.1566891 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 -528.794016571726 -528.831824834211 -0.037808262485 -528.831755037181 0.000069797031 -528.832108592108 -0.000353554927 -528.832158534315 -0.000049942207 -528.832163471261 -0.000004936946 -528.832163719627 -0.000000248366 -528.832163744389 -0.000000024761 -528.832163746808 -0.000000002419 -528.832163747120 -0.000000000312 -528.832163747191 -0.000000000071 -528.832163747165 0.000000000027 -528.832163747081 0.000000000083 -528.832163747 13 5.181927211482e+02 -2.509819317630e+03 8.225804369955e+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. PT2330.900S 2022-12-15T13:26:16.000 -19.17417 -19.10999 -14.34174 -10.32733 -10.25234 -10.20463 -10.19932 -10.18412 -10.15791 -10.15767 -10.14894 -1.11372 -1.02400 -0.93596 -0.80126 -0.78805 -0.74918 -0.71920 -0.68755 -0.64267 -0.59213 -0.57821 -0.57069 -0.51678 -0.50202 -0.47184 -0.45855 -0.45399 -0.44952 -0.43625 -0.41932 -0.40735 -0.38908 -0.38217 -0.35113 -0.34953 -0.33385 -0.33208 -0.32761 -0.32612 -0.32040 -0.30261 -0.26755 -0.25745 -0.25186 -0.02708 -0.00136 0.00944 0.01852 0.02164 0.02556 0.02845 0.03192 0.03774 0.04179 0.05163 0.05417 0.06234 0.06712 0.06952 0.07624 0.07988 0.09122 0.09230 0.09495 0.10797 0.10802 0.11154 0.11572 0.12954 0.13778 0.14549 0.14749 0.15256 0.15497 0.16130 0.16702 0.17265 0.17696 0.17938 0.18726 0.19014 0.19076 0.19763 0.20391 0.20799 0.21313 0.21653 0.22533 0.22893 0.23520 0.23966 0.24447 0.24507 0.25616 0.25773 0.26151 0.26737 0.27080 0.27786 0.28284 0.28936 0.29765 0.29904 0.30528 0.30835 0.31576 0.32732 0.33216 0.33768 0.34613 0.34820 0.35681 0.35812 0.36660 0.36830 0.37502 0.38349 0.38655 0.38967 0.39968 0.41313 0.41685 0.41777 0.42164 0.43440 0.44646 0.45354 0.45650 0.46192 0.46965 0.48246 0.48917 0.50427 0.50691 0.51420 0.52162 0.52500 0.53442 0.54399 0.55367 0.55703 0.56514 0.57365 0.57829 0.58675 0.59359 0.60171 0.60854 0.61163 0.61927 0.62895 0.63166 0.63690 0.64092 0.64279 0.64968 0.65698 0.66206 0.66933 0.68216 0.68246 0.68987 0.70687 0.71588 0.72251 0.72623 0.73524 0.75271 0.76153 0.76840 0.77176 0.77398 0.79205 0.80301 0.81052 0.82775 0.84277 0.85630 0.86059 0.87705 0.89767 0.90189 0.90761 0.92231 0.92753 0.93510 0.94824 0.95738 0.97089 0.98067 0.99869 1.00892 1.01109 1.04142 1.04913 1.05582 1.06954 1.07596 1.08022 1.09108 1.09621 1.10731 1.11288 1.12032 1.13789 1.14250 1.14967 1.15687 1.16736 1.17240 1.17716 1.18552 1.19317 1.19566 1.20073 1.21577 1.22526 1.24497 1.25322 1.26255 1.26615 1.27102 1.27517 1.29378 1.30305 1.31145 1.32417 1.33959 1.34870 1.35867 1.36163 1.36958 1.37926 1.39074 1.40608 1.41111 1.41944 1.43308 1.43820 1.44781 1.46162 1.46792 1.48639 1.49593 1.50812 1.51764 1.52461 1.53218 1.53854 1.54974 1.56562 1.57019 1.57940 1.59125 1.60439 1.61896 1.62784 1.64366 1.64623 1.66051 1.66513 1.67783 1.72194 1.74577 1.75438 1.76799 1.77619 1.81071 1.82063 1.83408 1.85063 1.88006 1.88988 1.89672 1.90776 1.91681 1.92367 1.93993 1.96110 1.97400 1.97775 2.01125 2.02874 2.04487 2.06440 2.07949 2.12539 2.13909 2.14967 2.17995 2.21367 2.23055 2.26472 2.28346 2.31148 2.32523 2.33985 2.35850 2.36922 2.37613 2.39237 2.40898 2.44805 2.47727 2.55640 2.64373 2.65121 2.66923 2.67357 2.70029 2.70676 2.71530 2.71907 2.72311 2.75489 2.77768 2.79707 2.81354 2.82823 2.84890 2.85530 2.87019 2.88243 2.90167 2.91041 2.92068 2.93162 2.95303 2.95820 2.97405 2.98434 2.99028 3.00729 3.03295 3.04232 3.06481 3.07786 3.08125 3.09948 3.10198 3.11157 3.11592 3.12534 3.13971 3.15248 3.16239 3.17426 3.18085 3.21026 3.21399 3.22206 3.23634 3.24608 3.25851 3.28398 3.28798 3.29419 3.31702 3.33680 3.34708 3.39150 3.39905 3.40491 3.46271 3.48758 3.52444 3.54602 3.57015 3.58230 3.59357 3.60201 3.61855 3.64471 3.65282 3.67205 3.67829 3.68471 3.71402 3.74193 3.78417 3.79791 3.81942 3.83285 3.85445 3.87676 3.88606 3.91964 3.92801 3.93892 3.94580 3.98369 3.98931 4.03804 4.04856 4.08225 4.10835 4.10990 4.13809 4.14261 4.14586 4.18427 4.18800 4.22086 4.22725 4.23240 4.27516 4.31062 4.31715 4.32216 4.34934 4.35527 4.36937 4.37839 4.39167 4.42462 4.45049 4.47815 4.49270 4.50363 4.51986 4.53820 4.54547 4.56867 4.59625 4.60481 4.61875 4.64572 4.65564 4.67710 4.71164 4.73618 4.77883 4.79524 4.81140 4.82798 4.85181 4.90827 4.96919 5.07819 5.10290 5.11612 5.15340 5.19950 5.25116 5.26605 5.28525 5.34354 5.37985 5.39006 5.42649 5.45874 5.46560 5.52947 5.55536 5.57027 5.59057 5.59679 5.66667 5.70007 5.73271 5.78179 5.79501 5.80033 5.83238 5.84723 5.88682 5.89986 5.96614 5.98416 6.05162 6.14420 6.28007 6.31845 6.43891 6.72096 6.97457 6.98404 6.99411 7.07556 7.11005 7.11989 7.16015 7.19972 7.25714 7.27243 7.29488 7.31469 7.32433 7.34279 7.35850 7.37216 7.39009 7.41553 7.42621 7.55192 7.60770 7.62492 7.66364 7.67113 7.69241 7.77005 7.81961 7.90298 8.03375 8.04529 8.08959 8.09509 8.12825 8.16885 8.19704 8.24485 8.29123 8.37099 8.39242 8.45322 8.54170 8.66566 10.38114 10.64311 10.81506 11.19206 11.36045 12.67601 14.39783 14.41091 14.44432 14.46964 14.54265 14.67236 14.80549 14.96797 15.08796 15.16691 23.87388 24.24086 24.37722 24.49395 24.54089 24.65898 25.17788 26.74596 36.16278 50.20967 50.46613 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 0.609287 -0.650793 -0.802676 -0.866674 -0.261441 -0.187798 0.073742 -0.555777 1.138906 -0.239066 -0.044906 -0.274677 0.153298 0.165458 0.155270 0.155857 0.154052 0.170215 0.156988 0.157727 0.147716 0.265969 0.194957 0.184365 -0.00000 1.0532 -0.4929 -3.4112 3.6039 -65.8255 -77.6918 -90.0509 4.2853 -8.0642 -3.5263 12.0306 0.1643 -12.1948 4.2853 -8.0642 -3.5263 -173.1117 -16.8784 -14.5137 -93.0338 -38.2707 -23.4699 -65.4832 -17.3565 -1.9149 -10.5160 -4429.6866 -1721.8688 -238.3735 364.7639 -66.6467 232.8249 -1.2135 -26.4621 -16.5881 -1069.6686 -833.2383 -339.6723 -33.5792 -4.3413 79.5190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-12-15T00:00:00.000 0 Single Point iodocarb CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8321637 RMSD=2.577e-09 Dipole=-0.372831,-0.2937127,1.336105 Quadrupole=10.4964884,-0.8291627,-9.6673257,0.73265,-5.599451,-0.1701221 PG=C01 [X(C8H12I1N1O2)] 0 2.7964083942 0.0740080489 0.2326130599 0 -2.3664578747 1.5835119625 0.481531517 0 -2.3911677326 0.2243753423 -1.3527284126 0 -3.8057516326 -0.126970685 0.4144687987 0 -3.4293612123 -2.5970856449 0.3080670947 0 -3.9857547732 -3.923623685 -0.2150312893 0 -4.3273463514 -1.4127905683 -0.0520664474 0 -3.0962999563 -5.116153191 0.1418165215 0 -2.8235636485 0.5140523139 -0.2415777392 0 -1.2799500377 2.3388046956 -0.1093338361 0 -0.0047050658 1.6396715422 -0.0083675869 0 1.0551134634 1.0698351854 0.0907320242 0 -3.3201118173 -2.6454247013 1.3977771354 0 -2.4298613898 -2.425285256 -0.1069879155 0 -4.099013913 -3.862051367 -1.3039154912 0 -4.9915778504 -4.0797627884 0.1930001471 0 -5.3175269328 -1.5374536803 0.3898685064 0 -4.458085291 -1.3509924334 -1.1339405677 0 -2.0926942921 -4.9965317892 -0.2791834524 0 -2.9917968727 -5.2170580278 1.2270540427 0 -3.5108574926 -6.0526685955 -0.2427436124 0 -3.9628019166 0.136375512 1.3777556497 0 -1.5140423477 2.5729957939 -1.1495101132 0 -1.2546155112 3.2675125897 0.4610176881