Gaussian 09 GINC-KIMIK2110 CBGUSER 000160885 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.9681309999999 0 1 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11116.inp" -scrdir="/scratch/" chk=000160885.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 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 5 1 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 2 2 3 4 5 7 7 7 8 8 8 9 10 11 12 12 13 13 14 15 14 3 4 5 6 10 21 22 9 11 16 9 10 12 13 11 17 14 18 15 19 15 20 2.0815 1.6231 1.6183 1.6179 1.501 1.3411 0.9808 0.9809 1.3767 1.369 1.0107 1.3966 1.423 1.4091 1.3994 1.3759 1.0809 1.3996 1.0868 1.3979 1.0849 1.3934 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 9 9 11 9 9 10 7 7 8 3 3 8 7 7 10 8 8 14 9 9 15 1 1 12 13 13 14 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 6 5 6 6 10 21 22 11 16 16 10 12 12 8 13 13 8 11 11 10 17 17 14 18 18 15 19 19 12 15 15 14 20 20 103.9219 103.3567 115.5773 102.7734 114.9967 114.5899 128.1536 118.8934 118.9062 110.188 124.8535 124.9585 107.0667 118.7636 134.1697 107.103 130.2364 122.6606 127.8945 124.3869 107.7186 107.9236 120.1322 131.9442 119.2012 119.5699 121.2288 117.5551 121.4495 120.9955 119.4838 119.73 120.7862 121.0334 118.1593 120.8073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 4 5 6 3 5 6 3 4 6 2 2 11 11 16 16 9 9 16 16 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 3 3 8 8 8 8 18 18 9 9 19 19 1 1 12 12 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 4 5 5 5 10 10 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 21 21 21 22 22 22 8 11 8 13 8 13 10 17 10 17 7 13 7 13 3 11 3 11 14 18 14 18 15 19 15 19 7 17 7 17 1 15 1 15 14 20 14 20 13 20 13 20 66.9696 174.0058 -59.9933 -174.6662 77.8618 -47.3413 78.7957 -173.3022 -47.8341 -179.8984 -0.0057 0.0027 179.9966 -179.9871 0.0068 0.0135 -179.9534 -179.9967 0.0364 -0.0172 179.9883 179.9953 0.0008 179.9326 0.0256 -0.0827 -179.9897 0.0016 179.9961 -179.9818 0.0128 -179.9914 0.0106 0.0017 -179.9964 -179.9351 0.0265 -0.024 179.9376 179.9842 -0.0064 -0.0103 179.9991 -0.0066 -179.9938 179.9915 0.0042 -179.9815 0.0055 0.0091 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5778 NPrTT= 29000 LenC2= 5256 LenP2D= 17462. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 5.40D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00255 0.00738 0.00914 0.01369 0.01981 0.02045 0.02098 0.02111 0.02115 0.02140 0.02146 0.02178 0.02196 0.02246 0.02957 0.04224 0.11916 0.12823 0.12972 0.15257 0.15634 0.15803 0.15941 0.16014 0.16043 0.16091 0.16596 0.17961 0.19726 0.21334 0.22678 0.23961 0.24464 0.24870 0.24899 0.25181 0.26230 0.35077 0.35320 0.35440 0.35997 0.38097 0.39604 0.40030 0.41492 0.43466 0.44210 0.45567 0.45871 0.46073 0.46572 0.47454 0.47777 0.50877 0.51135 0.51275 0.52088 0.60043 1.89996 RFO step: Lambda=-4.10055335D-07. 1 2 3 0.00138636 0.00000152 0.00000000 0.00000148 0.00000044 0.00000044 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 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 4.07991 3.30239 3.23774 3.22789 2.99645 2.66463 1.87337 1.87223 2.64864 2.64381 1.92275 2.71848 2.73328 2.68279 2.66806 2.63312 2.05431 2.65257 2.06481 2.66268 2.06945 2.69485 2.06617 1.79532 1.70898 2.06725 1.74267 2.02299 2.06938 2.11983 1.98836 2.01006 1.91357 2.18835 2.18127 1.85009 2.09663 2.33646 1.87756 2.28095 2.12467 2.20383 2.18007 1.89605 1.88749 2.13795 2.25774 2.04873 2.10017 2.13424 2.05651 2.12877 2.09790 2.07709 2.06564 2.14046 2.09936 2.08964 2.09418 1.31633 3.09756 -0.94046 -2.56905 1.95925 -0.28525 1.05571 2.88155 -1.18801 -1.45416 1.78378 -0.00329 3.14088 3.13789 -0.00113 0.00581 -3.13938 -3.13537 0.00263 -0.00040 3.13890 3.13905 -0.00484 -3.05430 0.00394 0.08986 -3.13508 0.00438 -3.12730 -3.14008 0.01143 3.14085 -0.00149 0.00214 -3.14020 3.05366 -0.08402 -0.00599 3.13952 -3.14062 -0.00154 -0.00914 3.12994 0.00077 3.14104 -3.14009 0.00018 3.13801 -0.00225 -0.00108 -3.14134 0.00004 -0.00013 0.00008 0.00007 0.00049 -0.00026 0.00000 0.00001 0.00000 0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00007 0.00005 -0.00009 0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00011 0.00010 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00007 -0.00002 -0.00004 -0.00009 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00071 0.00042 -0.00003 0.00009 0.00001 0.00005 0.00001 0.00014 -0.00003 0.00000 -0.00002 -0.00004 -0.00006 -0.00004 -0.00004 -0.00001 0.00006 0.00002 0.00003 -0.00001 0.00004 0.00001 0.00023 -0.00003 -0.00050 -0.00024 0.00033 0.00020 0.00078 -0.00012 -0.00010 0.00003 -0.00008 0.00005 0.00004 0.00006 -0.00010 -0.00008 0.00007 0.00001 -0.00027 0.00026 0.00004 -0.00002 -0.00010 0.00012 -0.00001 0.00018 -0.00017 -0.00006 0.00010 -0.00004 0.00009 0.00000 -0.00008 0.00009 -0.00004 -0.00005 -0.00031 -0.00052 -0.00060 -0.00120 -0.00115 -0.00143 -0.00203 -0.00185 -0.00148 0.00088 0.00044 0.00045 0.00013 -0.00205 -0.00237 -0.00038 0.00054 0.00210 0.00303 -0.00034 -0.00005 -0.00062 -0.00034 -0.00029 0.00011 0.00005 0.00045 0.00025 0.00021 -0.00013 -0.00017 0.00054 0.00048 0.00019 0.00012 0.00052 -0.00049 0.00016 -0.00085 0.00007 -0.00002 0.00011 0.00002 0.00004 -0.00002 0.00010 0.00005 -0.00021 -0.00016 -0.00012 -0.00007 0.00001 -0.00004 0.00011 0.00009 -0.00012 -0.00004 0.00000 0.00003 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00008 0.00012 -0.00011 0.00000 -0.00024 -0.00009 0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00004 -0.00011 0.00010 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00079 -0.00068 -0.00064 0.00094 0.00093 0.00091 -0.00157 -0.00161 -0.00166 -0.00094 -0.00112 -0.00007 -0.00017 -0.00125 -0.00135 0.00001 -0.00003 0.00119 0.00115 0.00009 0.00018 -0.00002 0.00008 -0.00024 -0.00008 -0.00012 0.00004 -0.00016 0.00022 -0.00030 0.00008 0.00018 0.00005 0.00006 -0.00007 0.00019 0.00023 0.00004 0.00009 0.00012 0.00011 -0.00026 -0.00028 -0.00011 -0.00009 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00009 -0.00074 0.00053 0.00007 -0.00003 -0.00003 0.00006 0.00003 0.00008 0.00003 0.00001 -0.00002 -0.00003 -0.00007 -0.00002 -0.00006 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00017 -0.00004 -0.00042 -0.00012 0.00022 0.00020 0.00054 -0.00021 -0.00008 0.00001 -0.00003 0.00001 0.00000 0.00010 -0.00010 -0.00004 0.00007 -0.00003 -0.00038 0.00037 0.00006 -0.00004 -0.00007 0.00011 -0.00004 0.00015 -0.00012 -0.00005 0.00009 -0.00005 0.00008 -0.00002 -0.00006 0.00007 -0.00004 -0.00003 -0.00110 -0.00120 -0.00123 -0.00026 -0.00023 -0.00052 -0.00360 -0.00346 -0.00315 -0.00006 -0.00069 0.00038 -0.00004 -0.00330 -0.00372 -0.00037 0.00052 0.00330 0.00418 -0.00025 0.00013 -0.00064 -0.00026 -0.00053 0.00003 -0.00007 0.00049 0.00009 0.00042 -0.00043 -0.00010 0.00072 0.00053 0.00025 0.00006 0.00071 -0.00025 0.00021 -0.00076 0.00019 0.00008 -0.00015 -0.00025 -0.00007 -0.00011 0.00011 0.00008 -0.00020 -0.00016 -0.00009 -0.00006 4.07982 3.30165 3.23827 3.22796 2.99642 2.66460 1.87342 1.87226 2.64872 2.64383 1.92275 2.71846 2.73326 2.68272 2.66804 2.63306 2.05430 2.65262 2.06482 2.66270 2.06944 2.69487 2.06618 1.79549 1.70895 2.06683 1.74255 2.02321 2.06958 2.12036 1.98815 2.00998 1.91358 2.18831 2.18128 1.85010 2.09672 2.33636 1.87753 2.28101 2.12464 2.20345 2.18044 1.89610 1.88745 2.13788 2.25785 2.04869 2.10032 2.13413 2.05647 2.12887 2.09785 2.07716 2.06562 2.14040 2.09943 2.08960 2.09415 1.31523 3.09636 -0.94169 -2.56932 1.95902 -0.28578 1.05211 2.87809 -1.19116 -1.45422 1.78310 -0.00290 3.14084 3.13459 -0.00485 0.00544 -3.13886 -3.13208 0.00681 -0.00064 3.13903 3.13842 -0.00510 -3.05484 0.00396 0.08980 -3.13459 0.00447 -3.12688 -3.14050 0.01133 3.14157 -0.00096 0.00239 -3.14014 3.05437 -0.08427 -0.00579 3.13876 -3.14043 -0.00145 -0.00929 3.12968 0.00070 3.14093 -3.13997 0.00025 3.13782 -0.00241 -0.00117 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000063 0.007224 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.724841e-07 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 2 2 3 4 5 7 7 7 8 8 8 9 10 11 12 12 13 13 14 15 14 3 4 5 6 10 21 22 9 11 16 9 10 12 13 11 17 14 18 15 19 15 20 2.159 1.7475 1.7133 1.7081 1.5857 1.4101 0.9913 0.9907 1.4016 1.399 1.0175 1.4386 1.4464 1.4197 1.4119 1.3934 1.0871 1.4037 1.0926 1.409 1.0951 1.4261 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 9 9 11 9 9 10 7 7 8 3 3 8 7 7 10 8 8 14 9 9 15 1 1 12 13 13 14 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 6 5 6 6 10 21 22 11 16 16 10 12 12 8 13 13 8 11 11 10 17 17 14 18 18 15 19 19 12 15 15 14 20 20 102.8641 97.9176 118.4449 99.8478 115.9089 118.5666 121.4571 113.9244 115.168 109.6392 125.3832 124.9776 106.0026 120.1279 133.8693 107.5765 130.6888 121.7346 126.2703 124.9088 108.6354 108.1451 122.4954 129.3591 117.3837 120.3308 122.283 117.8295 121.9697 120.2008 119.0083 118.3523 122.6393 120.2845 119.7276 119.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D43 D44 D45 D46 D47 D48 D49 D50 4 5 6 3 5 6 3 4 6 2 2 11 11 16 16 9 9 16 16 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 3 3 8 8 8 8 18 18 9 9 19 19 1 1 12 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 4 5 5 5 10 10 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 10 10 10 21 21 21 22 22 22 8 11 8 13 8 13 10 17 10 17 7 13 7 13 3 11 3 11 14 18 14 18 15 19 15 19 7 17 7 17 1 15 1 15 14 20 14 20 13 20 13 75.42 177.477 -53.8844 -147.1959 112.2566 -16.3439 60.4877 165.1005 -68.0682 -83.3175 102.2031 -0.1884 179.9591 179.788 -0.0646 0.3328 -179.8731 -179.6437 0.1504 -0.0227 179.8458 179.8544 -0.2771 -174.9986 0.2255 5.1488 -179.627 0.2508 -179.1814 -179.9131 0.6548 179.9573 -0.0854 0.1226 -179.9201 174.9616 -4.8138 -0.3433 179.8813 -179.944 -0.0881 -0.5238 179.3321 0.0443 179.9683 -179.9139 0.0102 179.795 -0.1288 -0.0618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.9681309999999 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03397 0.96423 0.94282 0.84527 1.06100 0.63285 0.47888 0.85491 0.03122 0.01911 0.03134 0.74215 1.22748 0.95164 1.02950 1.03861 0.08651 1.83038 1.83169 1.83308 0.16552 0.16505 0.16478 0.56620 0.58327 0.59606 0.34834 0.25211 0.21826 1.13203 0.85971 0.91495 0.90249 1.02190 1.21003 1.30988 0.23861 0.43300 0.50323 1.13217 0.85968 0.92484 0.93432 1.11027 1.26587 1.13372 0.37318 0.51912 0.41980 1.13219 0.85965 0.92778 0.93062 1.27772 1.06531 1.16300 0.53448 0.33233 0.43945 1.13257 0.85913 0.95762 0.98853 1.15997 1.14384 1.08023 0.44371 0.43727 0.38059 1.15905 0.83118 0.82634 0.70488 0.98438 1.00553 1.16446 0.10069 0.15051 0.45440 1.17420 0.81383 0.75269 0.40063 0.90361 0.93135 0.83995 -0.04685 -0.14666 0.22329 1.17425 0.81393 0.76170 0.28177 0.91706 0.87293 0.84403 -0.10309 -0.02172 0.19924 1.17415 0.81405 0.75858 0.21484 0.85790 0.85335 0.92024 -0.10165 0.05514 0.20038 1.17422 0.81420 0.75207 0.45755 0.87866 0.90770 0.86331 0.11688 0.11547 0.25194 1.17433 0.81400 0.75136 0.53063 0.90700 0.94956 0.77544 0.01432 0.16527 0.21326 1.17430 0.81415 0.74908 0.50223 0.90992 0.94069 0.79671 0.02667 0.17487 0.25135 1.17442 0.81403 0.74044 0.67817 0.89042 0.84939 0.83696 0.08744 0.04740 0.29884 1.17435 0.81411 0.75545 0.49605 0.95124 0.90056 0.78149 0.15569 -0.12976 0.22450 0.49641 0.19058 0.51258 0.20231 0.51598 0.21608 0.51821 0.23958 0.51691 0.23637 0.46297 0.11720 0.46443 0.11650 -1.7301 2.9693 -0.7181 3.5108 -102.6156 -90.3961 -115.5840 9.9665 5.9615 -7.5391 0.2496 12.4691 -12.7187 9.9665 5.9615 -7.5391 -162.8914 149.5853 -5.2517 -44.2609 47.9434 -40.1333 -42.3127 36.0216 12.1667 28.6811 -5612.2792 -1397.0992 -271.1893 500.0736 207.2609 471.7410 -32.5566 20.4362 -0.3416 -1137.6074 -1077.0414 -326.2171 -116.4286 -51.1062 163.6306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.9681309999999 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677213 0.000000 6.232770 1.747549 0.000000 5.413000 1.713338 2.706046 0.000000 7.584642 1.708126 2.606529 2.618073 0.000000 7.652542 1.585653 2.864954 2.797134 2.832365 0.000000 6.324292 4.841465 3.621601 5.397971 6.164502 5.042108 0.000000 4.421208 3.643542 2.548224 3.595611 4.910983 4.399617 2.291653 0.000000 4.945883 4.823720 3.674763 4.922393 6.176537 5.275248 1.401599 1.438557 0.000000 5.730006 2.759364 1.410063 3.381232 3.970703 3.450035 2.261202 1.446392 2.304067 0.000000 6.719782 3.738837 2.485671 4.627855 4.946080 3.972502 1.399042 2.306856 2.289083 1.393386 0.000000 3.093674 4.033230 3.267837 3.357241 5.147787 5.005056 3.633429 1.419671 2.476910 2.636967 3.709695 0.000000 4.439794 6.024659 4.969798 5.833059 7.390135 6.480100 2.556980 2.489873 1.411878 3.656501 3.674303 2.893896 0.000000 2.158997 5.381733 4.639292 4.560520 6.530344 6.232368 4.166762 2.412242 2.787353 3.827617 4.648192 1.403679 2.458777 0.000000 3.101471 6.245927 5.348293 5.668675 7.529702 6.884614 3.772490 2.826423 2.415824 4.238881 4.653975 2.482577 1.409028 1.426052 0.000000 7.075891 5.745725 4.554849 6.372439 7.066710 5.786529 1.017473 3.274994 2.156678 3.239486 2.150493 4.562942 2.921193 4.925099 4.285535 0.000000 7.791908 4.022084 2.908124 5.217617 5.068982 4.018801 2.184775 3.371328 3.320658 2.246005 1.087095 4.753332 4.664375 5.733118 5.716245 2.567687 0.000000 3.183839 3.604194 3.115128 2.642027 4.492350 4.785530 4.476719 2.185413 3.469735 2.975511 4.262977 1.092648 3.986489 2.191467 3.480163 5.457006 5.216237 0.000000 5.275061 6.952467 5.870611 6.859094 8.350571 7.272165 2.908554 3.490949 2.197713 4.499229 4.227272 3.988929 1.095105 3.452619 2.176467 2.887213 5.093084 5.081527 0.000000 3.145664 7.292315 6.435254 6.611127 8.570774 7.905967 4.702636 3.919542 3.412514 5.330420 5.688569 3.461713 2.169953 2.188083 1.093368 5.077912 6.733019 4.371858 2.502080 0.000000 5.639783 2.301279 3.548399 0.991344 3.256501 2.874186 5.910699 4.198985 5.414792 4.080205 5.223384 3.902596 6.227798 4.943512 6.013532 6.841865 5.795760 3.258539 7.218250 6.889349 0.000000 8.323885 2.310552 2.808678 3.528142 0.990740 3.185807 6.277294 5.311484 6.477008 4.187424 4.963139 5.732954 7.767958 7.134874 8.041832 7.113619 4.896210 5.175860 8.674289 9.108377 4.184809 0.000000 0.5530059 0.1768993 0.1400668 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5778 NPrTT= 29000 LenC2= 5297 LenP2D= 17594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 5.93D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1015.97960534197 -1015.90334782046 0.076257521503 -1016.23809184905 -0.334744028588 -1015.14442160859 1.093670240465 -1016.35591780727 -1.211496198679 -1016.43944610541 -0.083528298139 -1016.44155484373 -0.002108738329 -1016.44208444313 -0.000529599398 -1016.44215184333 -0.000067400202 -1016.44215500657 -0.000003163237 -1016.44215551360 -0.000000507031 -1016.44215559370 -0.000000080095 -1016.44215561035 -0.000000016657 -1016.44215561210 -0.000000001749 -1016.44215561267 -0.000000000563 -1016.44215561268 -0.000000000015 -1016.44215561267 0.000000000012 -1016.44215561 17 1.005841855255e+03 -4.526826794103e+03 1.434492513550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018554. IVT= 110803 IEndB= 110803 NGot= 2818572288 MDV= 2705187660 LenX= 2705187660 LenY= 2705157290 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. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.80687313e-01 1.16820546e+00 -2.82515504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014121058 -0.018237836 0.000151560 0.004947509 -0.007870925 -0.007979606 0.013757976 -0.053615267 -0.006620196 -0.003136197 0.014846374 -0.045882297 -0.012708550 -0.045635050 -0.009349793 -0.031901266 0.047146691 0.069436297 0.013724190 0.027527718 -0.000958098 0.001001439 -0.034660764 0.000831869 0.011525978 0.022607920 -0.000454554 0.011537638 0.028892909 -0.000556641 -0.014046305 0.011079335 0.000038689 -0.003185830 -0.010919922 0.000323067 0.000913438 0.001264372 -0.000037297 -0.021352328 -0.005489408 0.000410216 0.016827479 0.021314051 -0.000619579 0.000125307 0.005630815 -0.000010232 -0.005993605 -0.001341865 0.000638620 -0.001209304 -0.004821180 -0.000019944 0.003657453 0.005667748 -0.000138308 0.004436727 -0.001005866 -0.000052078 -0.002560737 0.000954569 -0.001657155 -0.000482069 -0.003334421 0.002505461 0.069436297 0.018317839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.47755133331 -1016.47756069824 -0.000009364930 -1016.47755698187 0.000003716366 -1016.47756133382 -0.000004351952 -1016.47756149622 -0.000000162396 -1016.47756150259 -0.000000006373 -1016.47756150360 -0.000000001005 -1016.47756150362 -0.000000000022 -1016.47756150366 -0.000000000040 -1016.47756150 9 1.004406144873e+03 -4.500530944196e+03 1.422469485246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018554. IVT= 110803 IEndB= 110803 NGot= 2818572288 MDV= 2705187660 LenX= 2705187660 LenY= 2705157290 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. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.544061 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0.450266 0.454234 0.466962 0.490730 0.500360 0.510776 0.541394 0.548179 0.589756 0.597883 0.602932 0.618845 0.626575 0.634610 0.645936 0.652463 0.669087 0.692989 0.722716 0.735944 0.748814 0.765150 0.779434 0.790011 0.808343 0.819526 0.838431 0.866962 0.882929 0.890693 0.913320 0.930762 0.942229 0.950723 0.977407 1.020032 1.053519 1.070704 1.084043 1.133983 1.163417 1.184181 1.260777 1.294282 1.348958 1.402202 1.432158 1.504480 1.608965 1.734850 4.583863 4.609662 4.645801 6.104743 12.919009 22.256486 22.481772 22.534706 22.562008 22.614435 22.679405 22.701396 22.773153 31.469399 41.360904 41.426553 41.475304 41.530662 166.443343 106.133770 29.116692 29.117517 29.117517 29.118743 22.045484 15.956069 15.954367 15.955633 15.957878 15.953865 15.954173 15.955927 15.954201 15.610538 14.677773 14.677710 14.675431 2.514355 2.682958 2.750246 1.880032 2.870020 1.535768 1.745168 1.483045 1.734894 0.872327 2.201476 1.463633 1.722330 1.767010 1.502533 1.853533 1.903621 1.448167 1.576292 2.136557 1.398633 1.366751 1.349639 1.441819 2.056643 2.058958 1.926204 1.888744 1.270582 1.975308 1.431835 2.183434 2.224717 1.913878 2.345447 1.577301 1.079686 0.570982 1.082510 1.482751 3.205505 1.261502 1.547283 1.596461 2.379645 2.480808 1.895082 1.513371 1.149149 0.720892 0.483019 0.807210 1.698441 2.339373 1.393144 1.861670 1.420070 1.977317 1.328978 1.438306 1.509385 1.658269 1.058032 1.533542 1.524823 1.295374 1.460929 1.836553 1.372009 1.332819 2.119813 1.647616 2.017480 1.565509 1.450165 1.753204 1.840943 1.881033 2.256276 2.235775 2.170850 1.566088 2.360344 2.377762 1.986210 1.965896 2.391998 2.279068 1.998641 1.844908 1.926651 2.463020 2.201210 2.267532 2.427786 2.586036 2.664255 2.585379 2.269101 2.624940 2.881465 2.393466 2.464687 2.399987 2.499373 2.540469 2.809360 1.490510 2.520217 2.713754 2.878804 3.069462 2.745216 2.767294 2.560118 2.540984 2.818256 2.774979 2.834661 2.792358 2.840462 2.512641 2.875551 2.752348 2.647674 2.832559 2.665400 2.367159 2.802585 2.923262 4.541177 3.127485 3.881843 4.535102 5.020976 5.359582 11.466834 11.477427 11.498883 25.384136 2.842864 57.395869 57.392009 57.394289 57.400595 57.398197 57.398201 57.389649 57.381364 80.072565 105.858285 105.852389 105.847984 105.842604 431.310957 1.004406144873D+03 PT4732.700S Tue Sep 5 14:05:43 2017 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 I P O O O O N C C C C C C C C H H H H H H H 0.104398 1.369361 -0.525840 -0.672949 -0.662529 -0.583452 -0.381411 0.153952 0.259894 0.253028 -0.332010 -0.295169 -0.339967 -0.417510 -0.123680 0.313010 0.285112 0.267940 0.242209 0.246719 0.419828 0.419066 0.00000 -14.06677 -9.97295 -9.96017 -9.95630 -9.95418 -9.92734 -9.92731 -9.92330 -9.92055 -6.51237 -4.72881 -4.72852 -4.72834 -1.01371 -0.96826 -0.96032 -0.91993 -0.90230 -0.78889 -0.73295 -0.70114 -0.67613 -0.63280 -0.62980 -0.57846 -0.56318 -0.54355 -0.51240 -0.50796 -0.48065 -0.45758 -0.43240 -0.42629 -0.41084 -0.40369 -0.40132 -0.38749 -0.37195 -0.36841 -0.34087 -0.33004 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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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03572 0.95870 1.00114 0.81949 1.01229 0.74525 0.47419 0.78717 0.03659 0.01647 0.02958 0.74228 1.22729 0.95402 1.02769 1.05913 0.20430 1.82891 1.82951 1.82941 0.16589 0.16537 0.16561 0.54269 0.55591 0.54913 0.30668 0.23298 0.28123 1.13240 0.85933 0.94239 0.93504 1.09301 1.21102 1.11023 0.36046 0.43383 0.45282 1.13237 0.85948 0.94123 0.95121 1.20782 1.19660 1.03184 0.53042 0.50635 0.29247 1.13238 0.85947 0.94275 0.94848 1.18575 1.13144 1.11885 0.45191 0.48955 0.38512 1.13276 0.85899 0.97240 0.99672 1.13468 1.05574 1.11072 0.45853 0.40712 0.44407 1.15911 0.83119 0.82542 0.72530 0.98784 1.00655 1.12995 0.14704 0.18095 0.40980 1.17429 0.81391 0.75366 0.41899 0.88497 0.91213 0.83668 -0.04982 -0.09964 0.19686 1.17432 0.81400 0.75986 0.32330 0.92005 0.84214 0.83446 -0.08588 0.00000 0.16661 1.17428 0.81408 0.75175 0.31711 0.80820 0.85581 0.91186 -0.00576 -0.02714 0.18600 1.17433 0.81421 0.75555 0.49216 0.83851 0.91091 0.85121 0.12562 0.12381 0.23483 1.17435 0.81400 0.75309 0.54877 0.90206 0.93351 0.78719 0.03020 0.14476 0.18213 1.17434 0.81417 0.74927 0.51430 0.89708 0.92379 0.80926 0.05796 0.15635 0.22073 1.17453 0.81401 0.74386 0.68314 0.89642 0.80557 0.81853 0.08509 0.08908 0.26380 1.17440 0.81414 0.75611 0.51554 0.93015 0.87991 0.79795 0.16142 -0.09364 0.20291 0.49178 0.19027 0.50935 0.21268 0.50822 0.19756 0.51327 0.24834 0.51334 0.24016 0.46569 0.12823 0.46726 0.12984 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 I P O O O O N C C C C C C C C H H H H H H H 0.083410 1.331967 -0.530537 -0.649793 -0.645701 -0.571751 -0.403153 0.157962 0.251142 0.213810 -0.321141 -0.270063 -0.317252 -0.374029 -0.138886 0.317949 0.277973 0.294218 0.238389 0.246509 0.406077 0.402900 0.00000 9.09881169e-02 1.66777851e+00 6.39994561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2313 4.2391 1.6267 4.5464 -108.2067 -98.8068 -105.4769 9.7705 -7.0058 9.4802 -4.0432 5.3566 -1.3134 9.7705 -7.0058 9.4802 -53.8317 192.8862 85.4623 7.5589 48.0380 74.5128 -45.8999 28.9771 43.8177 -10.1015 -4367.6185 -1689.5587 -665.8231 351.9798 26.9153 184.1070 -258.4353 321.6064 -333.2137 -1060.6722 -817.4162 -382.9200 -89.0738 83.2255 116.2002 0 -1016.4775615 9.341E-9 9.8E-5 -3.0060179,3.982523,-0.9765052,7.2641178,-5.2086623,7.048317 C01 [X(C8H7I1N1O4P1)] 0.0909881 1.6677785 0.6399946 @ 0.000014381 -0.000036439 -0.000024146 0.000235664 -0.000204853 0.000282279 0.000154796 0.000062893 -0.000142336 -0.000006277 -0.000066744 0.000003164 -0.000070441 -0.000059123 -0.000003726 -0.000200985 0.000391657 -0.000228825 0.000031114 0.000054114 -0.000074293 0.000041900 -0.000062728 0.000024359 0.000003475 0.000052262 -0.000017439 -0.000262621 -0.000037062 0.000057471 -0.000000050 -0.000086081 0.000051638 -0.000015772 -0.000069558 0.000019220 -0.000051151 -0.000012987 0.000016205 -0.000077167 0.000090066 0.000043004 0.000064912 0.000000311 -0.000034489 0.000016609 -0.000005608 0.000034977 -0.000001284 0.000016530 -0.000044750 0.000003368 0.000003134 -0.000002058 0.000014558 -0.000004748 -0.000008369 -0.000010005 -0.000023545 -0.000005834 0.000058809 -0.000002143 -0.000005274 0.000056168 0.000000653 0.000059222 331.9681309999999 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000160885 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7INO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.9681309999999 0 1 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6619.inp" -scrdir="/scratch/" chk=000160885-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 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 5 1 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000099 0.182224 0.033755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.929394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.1777420136 173 395 173 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.9681309999999 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677214 0.000000 6.232771 1.747549 0.000000 5.413001 1.713338 2.706046 0.000000 7.584643 1.708126 2.606529 2.618072 0.000000 7.652542 1.585652 2.864954 2.797133 2.832364 0.000000 6.324293 4.841466 3.621601 5.397972 6.164502 5.042108 0.000000 4.421208 3.643542 2.548224 3.595611 4.910982 4.399617 2.291653 0.000000 4.945883 4.823720 3.674763 4.922393 6.176537 5.275248 1.401599 1.438557 0.000000 5.730006 2.759365 1.410063 3.381231 3.970703 3.450036 2.261202 1.446391 2.304067 0.000000 6.719782 3.738838 2.485671 4.627855 4.946081 3.972502 1.399042 2.306856 2.289083 1.393387 0.000000 3.093674 4.033231 3.267838 3.357241 5.147787 5.005056 3.633430 1.419671 2.476910 2.636967 3.709696 0.000000 4.439794 6.024660 4.969799 5.833060 7.390136 6.480101 2.556981 2.489874 1.411879 3.656502 3.674303 2.893897 0.000000 2.158997 5.381734 4.639293 4.560520 6.530344 6.232368 4.166762 2.412242 2.787353 3.827616 4.648192 1.403679 2.458778 0.000000 3.101471 6.245927 5.348293 5.668675 7.529702 6.884614 3.772490 2.826423 2.415824 4.238881 4.653975 2.482577 1.409028 1.426052 0.000000 7.075891 5.745726 4.554849 6.372439 7.066710 5.786530 1.017473 3.274994 2.156678 3.239487 2.150492 4.562942 2.921193 4.925099 4.285535 0.000000 7.791907 4.022084 2.908123 5.217617 5.068982 4.018801 2.184774 3.371327 3.320657 2.246005 1.087095 4.753332 4.664375 5.733118 5.716245 2.567687 0.000000 3.183840 3.604194 3.115128 2.642027 4.492349 4.785530 4.476720 2.185413 3.469735 2.975511 4.262977 1.092648 3.986489 2.191467 3.480163 5.457007 5.216237 0.000000 5.275061 6.952467 5.870611 6.859094 8.350571 7.272165 2.908553 3.490949 2.197712 4.499229 4.227271 3.988929 1.095104 3.452619 2.176467 2.887212 5.093084 5.081527 0.000000 3.145663 7.292316 6.435255 6.611128 8.570774 7.905967 4.702636 3.919542 3.412514 5.330420 5.688568 3.461713 2.169953 2.188083 1.093368 5.077912 6.733019 4.371859 2.502080 0.000000 5.639783 2.301279 3.548399 0.991344 3.256501 2.874186 5.910699 4.198985 5.414792 4.080205 5.223384 3.902596 6.227798 4.943512 6.013532 6.841865 5.795760 3.258539 7.218250 6.889349 0.000000 8.323885 2.310552 2.808678 3.528141 0.990741 3.185806 6.277295 5.311484 6.477008 4.187424 4.963139 5.732955 7.767958 7.134874 8.041832 7.113619 4.896210 5.175860 8.674289 9.108377 4.184809 0.000000 C8H7INO4P 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 0 331.9681309999999 AuxInfo=1/0/N:15,13,12,11,14,8,9,10,1,7,4,5,6,3,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,15.4/rA:22IP4OOOO1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3s8;s7s10;s8;s9;s1s12;s13s14;s7;s11;s12;s13;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5530059 0.1768992 0.1400668 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5778 NPrTT= 29000 LenC2= 5297 LenP2D= 17594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 5.93D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1016.01386766193 -1015.78095028842 0.232917373512 -1016.07173713282 -0.290786844393 -1015.40053079685 0.671206335968 -1016.45739346051 -1.056862663664 -1016.46575442067 -0.008360960163 -1016.47709675187 -0.011342331199 -1016.47746972048 -0.000372968605 -1016.47753288516 -0.000063164683 -1016.47754399627 -0.000011111112 -1016.47754462210 -0.000000625831 -1016.47754469792 -0.000000075815 -1016.47754473612 -0.000000038206 -1016.47754473954 -0.000000003411 -1016.47754474074 -0.000000001202 -1016.47754474089 -0.000000000156 -1016.47754474092 -0.000000000021 -1016.47754474 17 1.004406195669e+03 -4.500530954007e+03 1.422469471583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018834. IVT= 111083 IEndB= 111083 NGot= 2818572288 MDV= 2705187380 LenX= 2705187380 LenY= 2705157010 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. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. MDV= 2818571891 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115914650. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.67D-15 1.45D-09 XBig12= 4.54D+02 1.17D+01. AX will form 69 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.67D-15 1.45D-09 XBig12= 9.80D+01 2.30D+00. 66 vectors produced by pass 2 Test12= 9.67D-15 1.45D-09 XBig12= 6.79D-01 2.14D-01. 66 vectors produced by pass 3 Test12= 9.67D-15 1.45D-09 XBig12= 5.61D-04 3.09D-03. 60 vectors produced by pass 4 Test12= 9.67D-15 1.45D-09 XBig12= 2.07D-07 3.87D-05. 16 vectors produced by pass 5 Test12= 9.67D-15 1.45D-09 XBig12= 2.45D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 9.67D-15 1.45D-09 XBig12= 3.70D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 346 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.324 20.214 171.095 -8.495 7.676 75.947 389.019 61.107 341.974 -13.082 30.712 144.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.600S Tue Sep 5 14:07:36 2017 -76.54406 -18.82395 -18.81841 -18.81537 -18.77091 -14.06676 -9.97296 -9.96017 -9.95630 -9.95418 -9.92733 -9.92731 -9.92330 -9.92055 -6.51237 -4.72881 -4.72852 -4.72835 -1.01371 -0.96826 -0.96032 -0.91993 -0.90229 -0.78888 -0.73295 -0.70114 -0.67613 -0.63280 -0.62980 -0.57846 -0.56318 -0.54355 -0.51240 -0.50796 -0.48066 -0.45758 -0.43240 -0.42629 -0.41084 -0.40369 -0.40132 -0.38749 -0.37195 -0.36841 -0.34087 -0.33004 -0.32470 -0.31647 -0.31432 -0.30699 -0.28879 -0.27116 -0.26255 -0.25690 -0.24895 -0.23243 -0.20800 -0.19658 -0.08678 -0.06473 -0.06353 -0.03213 -0.01110 -0.00454 0.01235 0.03098 0.04175 0.04651 0.05084 0.05517 0.06211 0.08867 0.09901 0.10206 0.10884 0.13031 0.14048 0.14517 0.16364 0.17669 0.20232 0.20654 0.22009 0.25435 0.26001 0.27769 0.28876 0.29727 0.30439 0.31130 0.33207 0.34309 0.35230 0.35519 0.36340 0.36664 0.38955 0.39702 0.39939 0.40567 0.41746 0.42483 0.42694 0.43452 0.45028 0.45422 0.46694 0.49072 0.50033 0.51080 0.54139 0.54815 0.58976 0.59787 0.60293 0.61886 0.62656 0.63460 0.64595 0.65247 0.66910 0.69299 0.72272 0.73596 0.74880 0.76518 0.77945 0.79002 0.80836 0.81952 0.83841 0.86695 0.88292 0.89069 0.91330 0.93076 0.94223 0.95072 0.97739 1.02003 1.05351 1.07073 1.08402 1.13398 1.16337 1.18418 1.26081 1.29431 1.34896 1.40221 1.43214 1.50447 1.60898 1.73483 4.58385 4.60966 4.64580 6.10474 12.91904 22.25649 22.48177 22.53471 22.56201 22.61444 22.67941 22.70140 22.77315 31.46940 41.36090 41.42655 41.47531 41.53066 166.44334 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 I P O O O O N C C C C C C C C H H H H H H H 0.083432 1.332007 -0.530561 -0.649800 -0.645708 -0.571772 -0.403140 0.158083 0.251186 0.213893 -0.321152 -0.270194 -0.317262 -0.374088 -0.138919 0.317938 0.277998 0.294178 0.238398 0.246504 0.406080 0.402899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I P O O O O N C C C C C C C C 0.083432 1.332007 -0.530561 -0.243720 -0.242809 -0.571772 -0.085202 0.158083 0.251186 0.213893 -0.043154 0.023984 -0.078864 -0.374088 0.107585 0.00000 5.82790537e-01 1.69061246e+00 3.29559819e-02 2.16324050e+02 2.02142641e+01 1.71095116e+02 -8.49505518e+00 7.67629165e+00 7.59473405e+01 -80.7977 -3.8187 -0.0004 -0.0001 0.0017 2.6853 7.2199 18.3242 36.5827 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 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2.1752 6.5859 2.3147 4.4337 3.9481 5.8754 6.6738 7.2668 1.0897 1.0954 1.0936 1.0996 1.0665 1.0663 1.0812 0.0051 0.0018 0.0081 0.0142 0.0304 0.0682 0.0784 0.0573 0.2157 0.1075 0.1047 0.2018 0.4191 0.1970 0.5979 0.5775 0.9203 0.3119 0.5337 0.2762 0.5145 0.8928 0.7692 1.3165 1.3089 2.9891 2.1047 1.3272 2.6646 2.7200 0.5680 0.5661 2.4801 0.6731 0.6952 0.7789 0.9444 1.3400 4.0529 2.4511 1.0672 1.0129 2.0966 1.5629 2.1876 2.1575 7.3978 2.7227 5.5008 4.9030 8.2484 9.7786 11.2764 6.3427 6.5048 6.5174 6.8353 8.1091 8.1479 8.3121 150.2311 0.4335 0.2947 0.9757 4.1338 9.9687 3.8292 38.3228 6.4095 38.1439 38.8974 12.2733 15.3070 43.5839 25.3030 12.1232 35.4297 24.1049 48.8673 91.5888 1.4904 3.0261 31.0727 12.8099 2.1218 113.4458 211.1051 15.2278 93.2860 108.8926 85.2537 3.2715 34.4224 20.7206 0.7217 23.5635 72.4891 7.2963 45.7702 157.1052 48.5153 4.2704 42.5430 31.5615 71.0979 19.3813 10.2332 17.6619 6.6492 89.4007 6.6778 11.9701 2.5815 6.3780 6.3077 2.5734 1.0562 67.4197 111.7627 83.5286 53 15 8 8 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