Gaussian 09 GINC-KIMIK2033 CBGUSER 000239601 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,6,11,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s5;s7;s8;s4s9s10;s6;s12;s6;s6;s7;s8;s9;s10;s12;s4;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28943.inp" -scrdir="/scratch/" chk=000239601.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000239601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 /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 R24 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 2 3 5 6 11 21 22 7 8 12 14 15 9 16 10 17 11 18 11 19 13 20 23 24 1.4538 1.4561 1.7229 1.7778 1.3945 1.0064 1.0064 1.4014 1.4017 1.4934 1.1093 1.1105 1.3886 1.0973 1.3885 1.0975 1.4181 1.0857 1.4182 1.0857 1.3315 1.097 1.081 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 2 2 2 3 3 5 11 11 21 1 1 7 1 1 1 12 12 14 5 5 9 5 5 10 7 7 11 8 8 11 4 4 9 6 6 13 12 12 23 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 5 6 5 6 6 21 22 22 7 8 8 12 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 13 20 20 23 24 24 119.7535 108.5659 107.7241 108.5694 107.9043 103.0578 119.475 119.4751 114.9251 120.2126 120.1385 119.5957 109.9306 111.9733 110.6456 109.05 110.9745 104.1456 120.9059 119.6401 119.4505 120.906 119.6128 119.4779 119.2342 120.2817 120.4838 119.2335 120.2863 120.48 119.9313 119.9251 120.0918 123.717 114.505 121.7776 122.8727 124.2432 112.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 2 2 3 3 6 6 2 2 2 3 3 3 5 5 5 21 21 22 22 1 1 8 8 1 1 7 7 1 1 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 7 8 7 8 7 8 12 14 15 12 14 15 12 14 15 9 10 9 10 9 16 9 16 10 17 10 17 13 20 13 20 13 20 11 18 11 18 11 19 11 19 4 10 4 10 4 9 4 9 23 24 23 24 23.3441 -153.9922 155.0342 -22.302 -90.7083 91.9554 88.922 -149.6997 -34.0009 -41.6778 79.7005 -164.6007 -156.4162 -35.0379 80.661 -15.7513 166.8641 -166.8567 15.7587 -179.3152 0.0075 -1.9644 177.3582 179.3102 -0.0317 1.9575 -177.3844 -125.6901 54.5387 111.1977 -68.5735 -2.9611 177.2678 0.639 -179.5379 -178.6849 1.1382 -0.6252 179.5499 178.7176 -1.1073 -176.674 0.7062 3.5033 -179.1166 176.6674 -0.7129 -3.5081 179.1116 -179.934 0.8828 -0.1789 -179.3621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5007 LenP2D= 16684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.83D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00380 0.01335 0.01410 0.01748 0.01765 0.01808 0.01906 0.02018 0.02038 0.02097 0.02118 0.02164 0.02190 0.02302 0.02982 0.03128 0.04225 0.05432 0.06873 0.08763 0.09153 0.11537 0.12518 0.14295 0.15910 0.15960 0.15990 0.15999 0.16000 0.16004 0.16023 0.16044 0.16170 0.19435 0.21375 0.21999 0.22184 0.22785 0.23992 0.24366 0.24996 0.25032 0.27432 0.32553 0.32675 0.33961 0.33983 0.34012 0.34726 0.35318 0.35391 0.35955 0.37793 0.40180 0.41193 0.44217 0.45098 0.46107 0.46562 0.46589 0.47344 0.51418 0.54235 0.59454 0.91987 RFO step: Lambda=-7.11983712D-08. 1 2 3 0.00126407 0.00000105 0.00000000 0.00000068 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D52 D53 3.09672 3.09822 3.54860 3.82297 2.62731 1.91992 1.91991 2.65905 2.65901 2.80072 2.08010 2.07956 2.65704 2.06990 2.65728 2.07007 2.70105 2.07156 2.70107 2.07159 2.57246 2.07292 2.06976 2.07176 2.13616 1.87706 1.86174 1.88004 1.85971 1.82647 2.11060 2.11087 2.06116 2.07232 2.07073 2.13897 1.89773 1.76635 1.77425 2.01205 2.01186 1.96562 2.07080 2.09522 2.11665 2.07097 2.09532 2.11636 2.10313 2.09086 2.08914 2.10286 2.09095 2.08933 2.10167 2.10216 2.07931 2.15216 2.03566 2.09460 2.11624 2.12439 2.04252 0.37495 -2.71611 2.70846 -0.38261 -1.60041 1.59170 1.27491 -2.88254 -0.85476 -1.03334 1.09239 3.12017 -3.02206 -0.89632 1.13146 -0.01295 3.11842 -3.11815 0.01322 -3.11373 -0.00618 -0.02475 3.08280 3.11382 0.00704 0.02479 -3.08199 -1.73549 1.36397 2.57944 -0.60428 0.24248 -2.94124 0.00558 3.13624 -3.10153 0.02913 -0.00566 -3.13638 3.10068 -0.03004 -3.13927 0.01242 0.01325 -3.11825 3.13931 -0.01239 -0.01314 3.11835 3.11477 -0.01651 0.01667 -3.11462 -0.00002 0.00011 -0.00009 -0.00008 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00014 -0.00041 -0.00055 -0.00004 0.00001 0.00001 0.00004 0.00005 0.00019 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00025 -0.00001 -0.00039 0.00019 0.00001 0.00000 0.00003 0.00011 0.00000 -0.00011 0.00010 -0.00013 0.00032 -0.00003 -0.00015 -0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00009 0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00007 -0.00012 0.00010 0.00002 -0.00002 -0.00010 0.00011 0.00022 0.00008 0.00020 0.00006 -0.00016 -0.00029 -0.00168 -0.00173 -0.00172 -0.00157 -0.00163 -0.00161 -0.00148 -0.00154 -0.00152 0.00058 0.00057 -0.00058 -0.00059 -0.00006 -0.00011 0.00008 0.00004 0.00009 0.00012 -0.00006 -0.00003 0.00050 0.00043 0.00061 0.00054 0.00088 0.00081 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 0.00007 0.00006 0.00003 0.00001 -0.00002 0.00011 0.00005 0.00018 -0.00003 0.00009 -0.00015 -0.00040 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00013 -0.00002 0.00008 0.00009 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00004 0.00019 0.00003 -0.00010 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00012 0.00000 0.00012 -0.00025 -0.00008 -0.00025 -0.00007 -0.00013 0.00004 -0.00010 -0.00010 -0.00006 -0.00011 -0.00011 -0.00007 -0.00016 -0.00015 -0.00012 -0.00019 -0.00033 0.00033 0.00019 0.00022 0.00017 0.00004 -0.00002 -0.00026 -0.00015 -0.00008 0.00003 -0.00049 -0.00036 -0.00070 -0.00056 -0.00046 -0.00033 -0.00002 -0.00005 0.00003 0.00001 0.00010 0.00006 -0.00001 -0.00006 -0.00008 0.00005 -0.00006 0.00007 0.00005 -0.00009 0.00009 -0.00004 0.00022 -0.00009 0.00008 -0.00023 -0.00010 0.00023 -0.00055 -0.00095 -0.00005 0.00002 0.00002 0.00006 0.00008 0.00014 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00012 -0.00004 -0.00031 0.00028 -0.00001 0.00000 0.00003 0.00008 0.00003 -0.00012 0.00014 0.00006 0.00035 -0.00013 -0.00022 -0.00008 0.00005 -0.00004 -0.00001 0.00005 -0.00009 0.00003 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00007 -0.00011 0.00005 0.00006 -0.00013 -0.00010 0.00023 -0.00003 0.00001 -0.00005 -0.00001 -0.00029 -0.00025 -0.00178 -0.00183 -0.00178 -0.00168 -0.00173 -0.00168 -0.00163 -0.00169 -0.00163 0.00039 0.00024 -0.00025 -0.00040 0.00016 0.00006 0.00012 0.00002 -0.00017 -0.00003 -0.00013 0.00001 0.00001 0.00008 -0.00009 -0.00002 0.00041 0.00048 -0.00006 -0.00010 0.00004 0.00000 0.00009 0.00009 -0.00006 -0.00006 -0.00013 0.00002 -0.00009 0.00006 0.00011 -0.00003 0.00012 -0.00003 0.00020 0.00002 0.00013 -0.00005 3.09663 3.09845 3.54805 3.82202 2.62725 1.91994 1.91993 2.65911 2.65909 2.80086 2.08011 2.07957 2.65701 2.06990 2.65724 2.07008 2.70107 2.07158 2.70110 2.07161 2.57250 2.07290 2.06976 2.07177 2.13618 1.87704 1.86187 1.88001 1.85939 1.82675 2.11060 2.11087 2.06119 2.07240 2.07076 2.13886 1.89788 1.76641 1.77460 2.01192 2.01164 1.96555 2.07085 2.09518 2.11663 2.07102 2.09523 2.11639 2.10318 2.09082 2.08914 2.10290 2.09092 2.08931 2.10170 2.10219 2.07924 2.15205 2.03571 2.09466 2.11610 2.12429 2.04275 0.37492 -2.71611 2.70840 -0.38262 -1.60070 1.59145 1.27313 -2.88437 -0.85654 -1.03503 1.09066 3.11849 -3.02369 -0.89801 1.12982 -0.01256 3.11866 -3.11840 0.01282 -3.11358 -0.00613 -0.02463 3.08282 3.11365 0.00701 0.02465 -3.08198 -1.73549 1.36405 2.57935 -0.60430 0.24289 -2.94076 0.00553 3.13615 -3.10149 0.02913 -0.00557 -3.13629 3.10063 -0.03010 -3.13940 0.01244 0.01316 -3.11819 3.13942 -0.01242 -0.01303 3.11832 3.11497 -0.01649 0.01680 -3.11467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.005094 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.535682e-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 R24 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 2 3 5 6 11 21 22 7 8 12 14 15 9 16 10 17 11 18 11 19 13 20 23 24 1.6387 1.6395 1.8778 2.023 1.3903 1.016 1.016 1.4071 1.4071 1.4821 1.1007 1.1005 1.406 1.0953 1.4062 1.0954 1.4293 1.0962 1.4293 1.0962 1.3613 1.0969 1.0953 1.0963 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 2 2 2 3 3 5 11 11 21 1 1 7 1 1 1 12 12 14 5 5 9 5 5 10 7 7 11 8 8 11 4 4 9 6 6 13 12 12 23 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 5 6 5 6 6 21 22 22 7 8 8 12 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 13 20 20 23 24 24 122.393 107.5477 106.67 107.7185 106.5533 104.649 120.9286 120.944 118.0957 118.7351 118.644 122.5541 108.7322 101.2042 101.6569 115.2818 115.271 112.6218 118.648 120.0475 121.275 118.6577 120.053 121.2585 120.5007 119.7975 119.6989 120.4852 119.8024 119.7095 120.4169 120.4449 119.1356 123.3097 116.6349 120.0116 121.2515 121.7183 117.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 2 2 3 3 6 6 2 2 2 3 3 3 5 5 5 21 21 22 22 1 1 8 8 1 1 7 7 1 1 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 7 8 7 8 7 8 12 14 15 12 14 15 12 14 15 9 10 9 10 9 16 9 16 10 17 10 17 13 20 13 20 13 20 11 18 11 18 11 19 11 19 4 10 4 10 4 9 4 9 23 24 23 21.4833 -155.6219 155.1831 -21.9221 -91.6969 91.1979 73.047 -165.1574 -48.9741 -59.2062 62.5894 178.7727 -173.1512 -51.3556 64.8277 -0.7418 178.672 -178.6566 0.7572 -178.4038 -0.3543 -1.418 176.6315 178.4087 0.4035 1.4203 -176.5849 -99.4365 78.1497 147.7911 -34.6227 13.8929 -168.5209 0.3198 179.6935 -177.7048 1.669 -0.3241 -179.7013 177.656 -1.7212 -179.8667 0.7119 0.7589 -178.6625 179.8691 -0.7096 -0.7531 178.6681 178.4634 -0.9462 0.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.16679999999997 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-58.3356 -82.0225 -94.9708 2.9283 -7.9873 3.2619 20.1074 -3.5795 -16.5279 2.9283 -7.9873 3.2619 -143.5539 4.8048 -15.7426 -32.0437 7.2333 -30.8822 -22.1319 -9.0148 -13.3318 -13.2995 -2507.3816 -452.0568 -463.1612 -3.9300 -21.8776 10.2527 6.7445 -27.4278 -23.4302 -583.9338 -724.7789 -156.4823 27.3523 -23.0450 1.4908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:13,12,9,10,7,8,6,11,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s5;s7;s8;s4s9s10;s6;s12;s6;s6;s7;s8;s9;s10;s12;s4;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638716 0.000000 1.639509 2.872635 0.000000 6.073841 6.742163 6.745318 0.000000 1.877839 2.840291 2.843983 4.196420 0.000000 2.023031 2.946188 2.944586 6.900377 3.088755 0.000000 2.836702 3.109434 4.096566 3.730264 1.407107 3.859563 0.000000 2.835386 4.094111 3.113884 3.730491 1.407087 3.852892 2.467917 0.000000 4.147283 4.491863 5.223714 2.447077 2.419496 5.061804 1.406045 2.838912 0.000000 4.146575 5.221390 4.495798 2.447428 2.419710 5.056878 2.839174 1.406172 2.464840 0.000000 4.683551 5.400306 5.403418 1.390311 2.806118 5.578093 2.461711 2.461640 1.429336 1.429347 0.000000 2.866180 3.459028 3.313466 8.342486 4.379319 1.482079 5.190568 5.104538 6.465503 6.396879 7.000562 0.000000 3.737659 3.761389 4.371581 9.263755 5.306001 2.503116 5.876613 6.225699 7.199022 7.486488 7.926528 1.361290 0.000000 2.483880 3.772944 3.063497 6.519211 3.061117 1.100741 4.003063 3.435815 5.008909 4.569037 5.257481 2.191261 3.389637 0.000000 2.490641 2.962863 3.791530 6.715597 3.193201 1.100457 3.556213 4.171815 4.723553 5.202386 5.445506 2.190910 2.715420 1.831528 0.000000 2.942463 2.643533 4.412996 4.628216 2.173292 3.880475 1.095342 3.451016 2.185363 3.933607 3.462362 5.075141 5.518022 4.297673 3.382930 0.000000 2.940369 4.411479 2.648550 4.628540 2.173410 3.869303 3.451129 1.095435 3.933419 2.185382 3.462303 4.919739 6.154849 3.324800 4.451314 4.339702 0.000000 5.006870 5.080823 6.195819 2.687734 3.416416 5.846527 2.170381 3.935040 1.096221 3.458711 2.190271 7.231320 7.829142 5.884178 5.349605 2.519634 5.029338 0.000000 5.005733 6.193961 5.084824 2.688489 3.416631 5.838842 3.935321 2.170562 3.458798 1.096238 2.190410 7.122256 8.292811 5.211492 6.085676 5.029550 2.519637 4.365908 0.000000 3.277707 4.105962 3.167391 8.765391 4.813866 2.203974 5.827637 5.297366 7.064315 6.634354 7.427486 1.096942 2.133113 2.513702 3.136173 5.850323 4.884340 7.920946 7.232335 0.000000 6.653280 7.127892 7.473865 1.015978 4.798287 7.459645 4.058502 4.557944 2.660800 3.373099 2.101706 8.914042 9.735610 7.169315 7.144752 4.789252 5.523058 2.467487 3.701689 9.426787 0.000000 6.653478 7.471527 7.131894 1.015974 4.798815 7.457849 4.558081 4.059353 3.372929 2.661605 2.101858 8.879556 9.888293 6.959048 7.376704 5.523042 4.790254 3.700965 2.468830 9.203865 1.742597 0.000000 4.611153 4.570450 4.992718 10.308606 6.285847 3.500835 6.910378 7.154563 8.251688 8.457122 8.959235 2.144702 1.095268 4.297607 3.805201 6.537533 6.984515 8.890875 9.226320 2.478260 10.800134 10.912503 0.000000 3.930766 3.628327 4.903829 9.109396 5.318824 2.768601 5.626233 6.400120 6.924827 7.566418 7.808982 2.150418 1.096326 3.756539 2.531980 5.104347 6.513453 7.421783 8.458662 3.118471 9.475510 9.816804 1.868919 0.000000 1.6928064 0.3339254 0.3224591 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4952 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.23D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.264020378619 -951.267884307648 -0.003863929029 -951.646676897219 -0.378792589571 -951.687153022469 -0.040476125250 -951.765587375993 -0.078434353524 -951.773053673153 -0.007466297160 -951.774011463898 -0.000957790746 -951.774133701358 -0.000122237459 -951.774142797760 -0.000009096402 -951.774143319730 -0.000000521970 -951.774035856905 0.000107462826 -951.774036018432 -0.000000161527 -951.774035980425 0.000000038007 -951.774036045355 -0.000000064930 -951.774036047142 -0.000000001788 -951.774036047298 -0.000000000156 -951.774036047304 -0.000000000006 -951.774036047328 -0.000000000024 -951.774036047 18 9.497800436606e+02 -4.045380454199e+03 1.239818709161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27458066e+00 5.92714985e-01 -1.76264187e+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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.048085938 0.037012843 -0.093786802 0.037491407 0.119969147 0.135640680 0.043691449 -0.176213637 0.018632245 0.004982276 -0.002128040 0.005860756 -0.060481497 0.002909500 -0.012107472 0.027958235 0.029545391 -0.060202114 0.010509035 0.013171646 0.006436607 0.010932626 -0.013570766 -0.004004696 -0.002930930 -0.004719798 -0.001548092 -0.003070371 0.004287987 0.001945288 -0.013303075 0.002758820 -0.007683223 -0.011567637 -0.014928603 0.001456081 0.020142906 0.008437839 -0.001452150 -0.005118071 -0.006489883 0.007570884 -0.002045087 -0.004649485 0.008017201 0.000785374 -0.001353902 0.000321049 0.000676771 0.000914606 0.001064051 -0.003831110 0.005248109 0.000945888 -0.003616121 -0.004726475 -0.002795326 0.002818771 -0.000447013 -0.000183953 -0.004425499 0.010752052 0.002098174 -0.003986222 -0.009634330 -0.005574966 0.008137446 -0.008519123 -0.000939438 -0.005664739 0.012373116 0.000289328 0.176213637 0.035716614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.853766299090 -951.853779508405 -0.000013209315 -951.853772553651 0.000006954755 -951.853780050900 -0.000007497249 -951.853780369449 -0.000000318549 -951.853780377044 -0.000000007595 -951.853780381740 -0.000000004696 -951.853780381842 -0.000000000102 -951.853780381857 -0.000000000015 -951.853780381876 -0.000000000019 -951.853780382 10 9.480467208624e+02 -3.963700383718e+03 1.200545093081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -88.266416 -18.743571 -18.742433 -14.030435 -9.976033 -9.944890 -9.941346 -9.930006 -9.929971 -9.922580 -9.922524 -9.921864 -9.910478 -7.858767 -5.878819 -5.876922 -5.875373 -0.942580 -0.864108 -0.854204 -0.788379 -0.738827 -0.698461 -0.697834 -0.652852 -0.604983 -0.580513 -0.548054 -0.513264 -0.497963 -0.494783 -0.456026 -0.443321 -0.415769 -0.411820 -0.409228 -0.398894 -0.395645 -0.373530 -0.363946 -0.360032 -0.351015 -0.325444 -0.324235 -0.298716 -0.259480 -0.246504 -0.228414 -0.220498 -0.218063 -0.208261 -0.197187 -0.083198 -0.058718 -0.056240 -0.023136 0.006826 0.021575 0.029736 0.043120 0.086731 0.087503 0.092803 0.101523 0.109254 0.119484 0.137811 0.142759 0.145186 0.162347 0.166724 0.186628 0.206443 0.209867 0.224492 0.255063 0.260681 0.263617 0.278487 0.285568 0.290694 0.293403 0.313455 0.318067 0.327333 0.335377 0.336835 0.350692 0.354514 0.367680 0.378372 0.381799 0.387812 0.396404 0.408134 0.416466 0.423121 0.429984 0.456341 0.457981 0.476787 0.498599 0.524729 0.537385 0.561320 0.590084 0.602593 0.609164 0.610349 0.638345 0.648292 0.672265 0.707796 0.720949 0.756399 0.763677 0.781326 0.801642 0.804568 0.812336 0.876355 0.883000 0.894918 0.915730 0.927105 0.952870 0.959940 0.977792 1.022915 1.026839 1.031710 1.091750 1.148004 1.152107 1.178992 1.185105 1.224549 1.327302 1.340973 1.375535 1.426749 1.451308 1.516302 5.095588 5.161121 5.165204 7.391574 22.259571 22.375091 22.518276 22.556944 22.573768 22.615360 22.672271 22.687040 22.757892 31.470980 41.447584 41.456472 191.634159 121.097964 29.119507 29.119590 22.046878 15.958145 15.955550 15.953402 15.954088 15.955985 15.954860 15.955555 15.957033 15.957095 18.405424 17.467485 17.473041 17.476269 2.584983 1.850685 2.842475 1.612778 1.574461 1.615691 1.887442 1.785713 2.054770 1.415371 1.882986 1.366183 1.262959 1.387693 1.803738 1.079178 1.524908 1.318456 1.577985 1.473350 1.212840 2.026143 1.445709 1.508512 1.557181 1.211757 1.353221 1.257612 1.381054 1.147850 2.125835 2.251093 2.331895 1.963018 1.539964 2.206621 2.274390 1.381201 2.046613 2.469799 2.391899 2.673215 1.397713 1.588864 1.192413 1.380070 1.304339 1.089257 1.120318 1.263022 1.268866 1.379525 1.498907 1.659024 1.428149 0.816598 0.931285 1.152845 1.385800 1.242967 1.254813 1.372856 1.340519 1.251773 1.311342 1.428586 1.290465 1.712672 2.078489 1.470453 1.680246 1.800293 1.629678 1.486949 2.326659 1.784112 2.088128 2.054024 1.855792 2.300009 1.695643 2.138702 1.964773 1.798972 1.995473 2.417432 2.877847 1.965533 2.749755 2.920341 2.549929 2.672942 2.027469 2.373405 2.402070 2.626032 2.558086 2.650649 2.678744 2.774029 2.780924 2.657823 2.625225 2.810900 2.969203 2.889551 2.947173 2.941231 2.940354 3.009662 3.091874 2.930253 3.080969 3.042333 2.661340 2.666877 2.660544 2.512150 2.697640 2.839987 2.921333 2.805049 3.364602 4.644960 3.257487 4.715716 13.867307 13.879746 13.820909 29.747876 57.409500 57.398661 57.408574 57.406795 57.397515 57.393095 57.391250 57.397102 57.383074 80.070991 105.856124 105.854632 495.368241 9.480467208623D+02 PT1632.700S Sun Feb 4 15:51:20 2018 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 S O O N C C C C C C C C C H H H H H H H H H H H 1.111086 -0.578085 -0.591195 -0.657135 -0.186429 -0.737745 -0.209789 -0.214314 -0.388308 -0.387841 0.472747 0.020094 -0.564297 0.274617 0.280549 0.274104 0.276052 0.238117 0.237836 0.267156 0.303675 0.303600 0.229710 0.225793 0.00000 -9.94489 -9.94135 -9.93001 -9.92997 -9.92258 -9.92252 -9.92186 -9.91048 -7.85877 -5.87882 -5.87692 -5.87537 -0.94258 -0.86411 -0.85420 -0.78838 -0.73883 -0.69846 -0.69783 -0.65285 -0.60498 -0.58051 -0.54805 -0.51326 -0.49796 -0.49478 -0.45603 -0.44332 -0.41577 -0.41182 -0.40923 -0.39889 -0.39564 -0.37353 -0.36395 -0.36003 -0.35101 -0.32544 -0.32424 -0.29872 -0.25948 -0.24650 -0.22841 -0.22050 -0.21806 -0.20826 -0.19719 -0.08320 -0.05872 -0.05624 -0.02314 0.00683 0.02158 0.02974 0.04312 0.08673 0.08750 0.09280 0.10152 0.10925 0.11948 0.13781 0.14276 0.14519 0.16235 0.16672 0.18663 0.20644 0.20987 0.22449 0.25506 0.26068 0.26362 0.27849 0.28557 0.29069 0.29340 0.31346 0.31807 0.32733 0.33538 0.33683 0.35069 0.35451 0.36768 0.37837 0.38180 0.38781 0.39640 0.40813 0.41647 0.42312 0.42998 0.45634 0.45798 0.47679 0.49860 0.52473 0.53738 0.56132 0.59008 0.60259 0.60916 0.61035 0.63835 0.64829 0.67227 0.70780 0.72095 0.75640 0.76368 0.78133 0.80164 0.80457 0.81234 0.87636 0.88300 0.89492 0.91573 0.92711 0.95287 0.95994 0.97779 1.02292 1.02684 1.03171 1.09175 1.14800 1.15211 1.17899 1.18510 1.22455 1.32730 1.34097 1.37553 1.42675 1.45131 1.51630 5.09559 5.16112 5.16520 7.39157 22.25957 22.37509 22.51828 22.55694 22.57377 22.61536 22.67227 22.68704 22.75789 31.47098 41.44758 41.45647 191.63416 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 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 -88.26642 -18.74357 -18.74243 -14.03044 -9.97603 -9.94489 -9.94135 -9.93001 -9.92997 -9.92258 -9.92252 -9.92186 -9.91048 -7.85877 -5.87882 -5.87692 -5.87537 -0.94258 -0.86411 -0.85420 -0.78838 -0.73883 -0.69846 -0.69783 -0.65285 -0.60498 -0.58051 -0.54805 -0.51326 -0.49796 -0.49478 -0.45603 -0.44332 -0.41577 -0.41182 -0.40923 -0.39889 -0.39564 -0.37353 -0.36395 -0.36003 -0.35101 -0.32544 -0.32424 -0.29872 -0.25948 -0.24650 -0.22841 -0.22050 -0.21806 -0.20826 -0.19719 -0.08320 -0.05872 -0.05624 -0.02314 0.00683 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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 S O O N C C C C C C C C C H H H H H H H H H H H 0.907694 -0.552301 -0.561682 -0.688804 -0.109501 -0.651465 -0.228773 -0.233472 -0.389650 -0.389552 0.510294 0.019845 -0.507431 0.266988 0.262607 0.281586 0.281969 0.229322 0.229383 0.245646 0.313521 0.313522 0.225936 0.224316 0.00000 -2.27018401e+00 7.98418691e-01 -1.95849401e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7702 2.0294 -4.9780 7.8863 -55.0833 -83.0715 -94.2915 1.7868 -5.4900 4.1393 22.3988 -5.5894 -16.8094 1.7868 -5.4900 4.1393 -141.4373 17.5674 -10.4081 -38.3498 16.7798 -37.7363 -25.2100 -6.9364 -11.9059 -6.5758 -2644.2268 -527.8891 -435.6583 -38.3513 92.1839 12.5932 16.0624 0.0433 -12.6324 -631.3649 -770.3135 -166.7654 39.8544 -14.4200 -10.0319 0 -951.8537804 5.667E-9 3.674E-5 16.6529708,-4.1555813,-12.4973895,1.3284368,-4.0816874,3.0774919 C01 [X(C9H11N1O2S1)] -2.270184 0.7984187 -1.958494 @ -0.000077312 0.000153471 -0.000104080 -0.000001262 -0.000009426 -0.000023543 0.000015580 -0.000104490 0.000019607 0.000021413 -0.000004989 0.000001633 0.000126575 -0.000011653 0.000042191 -0.000051708 -0.000018527 0.000092996 -0.000026906 0.000016301 -0.000003183 -0.000034650 -0.000014020 -0.000019743 0.000017258 -0.000013873 0.000001479 0.000026256 0.000000482 0.000012888 -0.000041157 0.000008492 -0.000009159 0.000003878 -0.000034045 -0.000014378 0.000038496 0.000058267 0.000021607 0.000008371 -0.000000520 -0.000006652 0.000004387 0.000001043 -0.000001031 0.000002260 -0.000000220 -0.000001093 0.000004956 0.000000285 0.000003774 -0.000002220 0.000005965 0.000001060 -0.000002431 -0.000007758 -0.000001449 0.000001567 0.000005753 0.000001613 -0.000002151 0.000004987 0.000002981 -0.000002385 -0.000010116 -0.000000939 -0.000003357 -0.000023540 -0.000010478 -0.000025459 -0.000001871 -0.000006103 186.16679999999997 AuxInfo=1/0/N:13,12,9,10,7,8,6,11,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s5;s7;s8;s4s9s10;s6;s12;s6;s6;s7;s8;s9;s10;s12;s4;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000239601 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,6,11,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s5;s7;s8;s4s9s10;s6;s12;s6;s6;s7;s8;s9;s10;s12;s4;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7602.inp" -scrdir="/scratch/" chk=000239601-Freq.chk nprocshared=4 mem=7GB #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 000239601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 /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| 0.000164 0.000040 0.053815 0.013391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.2547897061 160 368 160 52 52 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 24 24 24 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 0 0 186.16679999999997 AuxInfo=1/0/N:13,12,9,10,7,8,6,11,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s5;s7;s8;s4s9s10;s6;s12;s6;s6;s7;s8;s9;s10;s12;s4;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638716 0.000000 1.639509 2.872635 0.000000 6.073841 6.742163 6.745319 0.000000 1.877839 2.840291 2.843983 4.196420 0.000000 2.023031 2.946187 2.944586 6.900378 3.088755 0.000000 2.836702 3.109434 4.096566 3.730264 1.407107 3.859563 0.000000 2.835386 4.094111 3.113884 3.730491 1.407086 3.852892 2.467917 0.000000 4.147284 4.491864 5.223714 2.447077 2.419497 5.061805 1.406045 2.838912 0.000000 4.146575 5.221390 4.495798 2.447427 2.419710 5.056879 2.839173 1.406173 2.464841 0.000000 4.683551 5.400306 5.403418 1.390312 2.806118 5.578093 2.461710 2.461640 1.429336 1.429347 0.000000 2.866180 3.459027 3.313466 8.342487 4.379319 1.482079 5.190568 5.104538 6.465504 6.396880 7.000562 0.000000 3.737660 3.761389 4.371582 9.263755 5.306001 2.503115 5.876614 6.225698 7.199023 7.486488 7.926528 1.361289 0.000000 2.483880 3.772944 3.063497 6.519211 3.061117 1.100741 4.003063 3.435814 5.008910 4.569037 5.257481 2.191262 3.389637 0.000000 2.490641 2.962863 3.791530 6.715597 3.193200 1.100456 3.556213 4.171814 4.723553 5.202386 5.445506 2.190910 2.715420 1.831527 0.000000 2.942463 2.643534 4.412996 4.628216 2.173292 3.880476 1.095342 3.451015 2.185362 3.933607 3.462362 5.075142 5.518022 4.297673 3.382930 0.000000 2.940369 4.411479 2.648550 4.628540 2.173410 3.869304 3.451129 1.095436 3.933420 2.185383 3.462304 4.919740 6.154849 3.324800 4.451314 4.339702 0.000000 5.006869 5.080824 6.195820 2.687735 3.416416 5.846527 2.170381 3.935040 1.096220 3.458710 2.190270 7.231320 7.829142 5.884177 5.349605 2.519634 5.029338 0.000000 5.005733 6.193960 5.084824 2.688488 3.416631 5.838843 3.935320 2.170562 3.458799 1.096238 2.190410 7.122256 8.292812 5.211491 6.085676 5.029549 2.519638 4.365907 0.000000 3.277707 4.105962 3.167391 8.765391 4.813866 2.203974 5.827637 5.297366 7.064315 6.634355 7.427486 1.096942 2.133113 2.513703 3.136173 5.850324 4.884340 7.920946 7.232336 0.000000 6.653280 7.127892 7.473865 1.015978 4.798287 7.459646 4.058502 4.557944 2.660800 3.373098 2.101706 8.914042 9.735611 7.169315 7.144751 4.789251 5.523058 2.467487 3.701688 9.426787 0.000000 6.653478 7.471527 7.131894 1.015974 4.798815 7.457849 4.558081 4.059353 3.372929 2.661605 2.101858 8.879556 9.888293 6.959047 7.376703 5.523042 4.790254 3.700965 2.468830 9.203865 1.742597 0.000000 4.611153 4.570450 4.992718 10.308606 6.285847 3.500835 6.910378 7.154563 8.251689 8.457123 8.959235 2.144702 1.095269 4.297607 3.805202 6.537533 6.984515 8.890875 9.226320 2.478260 10.800134 10.912503 0.000000 3.930766 3.628326 4.903829 9.109396 5.318824 2.768601 5.626233 6.400119 6.924828 7.566418 7.808982 2.150417 1.096325 3.756539 2.531981 5.104348 6.513453 7.421783 8.458662 3.118471 9.475510 9.816804 1.868918 0.000000 C9H11NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,9,10,7,8,6,11,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s5;s7;s8;s4s9s10;s6;s12;s6;s6;s7;s8;s9;s10;s12;s4;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6928066 0.3339254 0.3224590 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= 5460 NPrTT= 27333 LenC2= 4952 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.23D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.293296185018 -950.914306475062 0.378989709956 -951.502248230909 -0.587941755847 -951.564205812855 -0.061957581946 -951.818491342165 -0.254285529310 -951.825010510975 -0.006519168809 -951.851701572882 -0.026691061908 -951.853540505709 -0.001838932827 -951.853724636826 -0.000184131118 -951.853764257435 -0.000039620609 -951.853766804743 -0.000002547308 -951.853775201260 -0.000008396517 -951.853774868599 0.000000332661 -951.853775367403 -0.000000498805 -951.853775358110 0.000000009294 -951.853775480232 -0.000000122123 -951.853775483941 -0.000000003709 -951.853775484183 -0.000000000242 -951.853775484199 -0.000000000017 -951.853775484212 -0.000000000013 -951.853775484 20 9.480466396883e+02 -3.963700276745e+03 1.200545071866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 5.37D+02 1.35D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.96D+02 4.47D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 5.51D-01 1.65D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 1.97D-04 1.94D-03. 53 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 2.34D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 1.83D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 9.23D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.883 7.400 128.914 -1.486 -4.882 83.521 399.832 22.103 326.800 -14.780 -20.827 169.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913.600S Sun Feb 4 15:55:30 2018 -88.26642 -18.74357 -18.74244 -14.03043 -9.97603 -9.94489 -9.94135 -9.93001 -9.92997 -9.92258 -9.92253 -9.92186 -9.91048 -7.85877 -5.87882 -5.87692 -5.87538 -0.94258 -0.86411 -0.85420 -0.78838 -0.73883 -0.69846 -0.69783 -0.65285 -0.60498 -0.58051 -0.54805 -0.51327 -0.49797 -0.49478 -0.45602 -0.44332 -0.41577 -0.41182 -0.40923 -0.39889 -0.39564 -0.37353 -0.36395 -0.36003 -0.35101 -0.32545 -0.32424 -0.29872 -0.25948 -0.24650 -0.22842 -0.22050 -0.21806 -0.20826 -0.19718 -0.08320 -0.05872 -0.05624 -0.02314 0.00682 0.02157 0.02973 0.04312 0.08673 0.08750 0.09280 0.10152 0.10926 0.11948 0.13781 0.14276 0.14518 0.16234 0.16672 0.18663 0.20644 0.20987 0.22448 0.25507 0.26068 0.26361 0.27850 0.28558 0.29070 0.29340 0.31349 0.31805 0.32734 0.33536 0.33682 0.35069 0.35450 0.36768 0.37834 0.38180 0.38778 0.39641 0.40808 0.41647 0.42311 0.42998 0.45634 0.45799 0.47679 0.49860 0.52471 0.53739 0.56131 0.59009 0.60260 0.60918 0.61033 0.63838 0.64830 0.67226 0.70780 0.72094 0.75638 0.76367 0.78132 0.80165 0.80455 0.81232 0.87636 0.88300 0.89492 0.91572 0.92709 0.95288 0.95994 0.97779 1.02292 1.02690 1.03169 1.09175 1.14801 1.15210 1.17898 1.18512 1.22456 1.32728 1.34095 1.37552 1.42675 1.45131 1.51630 5.09557 5.16110 5.16521 7.39156 22.25957 22.37509 22.51827 22.55694 22.57377 22.61536 22.67227 22.68704 22.75789 31.47098 41.44758 41.45647 191.63415 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.907653 -0.552327 -0.561657 -0.688806 -0.109512 -0.651453 -0.228706 -0.233503 -0.389625 -0.389568 0.510264 0.019789 -0.507405 0.266987 0.262602 0.281577 0.282007 0.229312 0.229392 0.245690 0.313520 0.313522 0.225923 0.224322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.907653 -0.552327 -0.561657 -0.061763 -0.109512 -0.121864 0.052871 0.048504 -0.160312 -0.160176 0.510264 0.265480 -0.057159 0.00000 2.28301299e+00 -5.10086118e-01 -2.03802286e+00 2.32883278e+02 7.40024121e+00 1.28914022e+02 -1.48638855e+00 -4.88153622e+00 8.35206765e+01 -12.3956 -0.0030 -0.0019 -0.0010 1.8784 8.7914 27.2294 43.4363 50.5832 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 27.1156 43.3680 50.5595 78.3969 130.8625 132.5992 181.1608 221.5152 228.5450 297.8206 309.5794 320.4227 398.7957 403.3487 408.5241 414.2992 418.4485 420.3044 478.1878 524.7027 602.4556 623.4730 676.5928 716.6697 789.8799 809.4199 819.6351 835.3687 850.4807 925.0392 952.2543 955.3232 959.4976 966.2856 983.0100 995.5841 1019.2048 1052.9179 1071.9143 1128.2045 1180.8623 1182.3221 1199.3100 1296.3071 1296.7535 1318.7973 1397.5245 1398.7808 1430.5182 1438.4562 1489.6408 1586.0256 1613.8147 1637.8105 1646.0890 3052.6020 3100.7509 3130.2870 3132.0325 3132.3176 3152.9727 3154.4386 3157.9961 3212.4475 3563.3704 3702.4291 3.4152 3.9386 4.3304 3.1861 5.7078 4.9185 4.3519 8.2832 4.8465 5.6504 5.1216 3.7880 3.0567 1.0351 2.0929 2.7995 1.4025 3.2077 6.4572 3.0241 6.7984 6.9129 1.8216 2.9792 11.9957 5.0843 1.2554 1.8689 1.7476 2.9768 1.7155 1.5932 1.3527 1.3554 4.7448 1.1638 1.4314 2.5324 1.3272 1.1942 1.1185 1.2104 1.5615 1.2653 1.2628 2.6541 5.4003 1.1362 3.7390 1.2176 2.9601 7.3934 4.7008 4.1860 1.2314 1.0561 1.0603 1.0886 1.0889 1.0966 1.1086 1.0958 1.0968 1.1152 1.0452 1.1040 0.0015 0.0044 0.0065 0.0115 0.0576 0.0510 0.0842 0.2395 0.1491 0.2953 0.2892 0.2291 0.2864 0.0992 0.2058 0.2831 0.1447 0.3339 0.8699 0.4905 1.4538 1.5832 0.4913 0.9015 4.4096 1.9626 0.4969 0.7684 0.7448 1.5008 0.9165 0.8567 0.7337 0.7456 2.7013 0.6797 0.8761 1.6541 0.8985 0.8956 0.9189 0.9969 1.3233 1.2527 1.2511 2.7197 6.2143 1.3098 4.5081 1.4844 3.8701 10.9576 7.2133 6.6157 1.9659 5.7980 6.0063 6.2849 6.2934 6.3393 6.4931 6.4240 6.4447 6.7809 7.8190 8.9165 0.4080 1.5257 1.8763 1.4585 0.7309 0.8229 11.2020 9.2937 1.7554 7.7326 2.7635 0.6433 1.3168 0.6075 12.2325 1.7576 256.2000 94.6674 67.3843 58.2374 25.2090 0.5295 32.7026 1.9898 58.0777 26.8016 0.6554 72.5411 12.3901 57.0358 7.9104 17.1246 60.5860 0.0650 2.6191 11.6463 0.7271 54.6953 10.0472 13.9887 48.1141 1.8655 2.5370 1.2939 4.5110 81.7216 5.3776 13.9770 1.5856 10.9165 80.2667 7.3292 150.4896 2.0508 273.2242 10.6272 4.1503 13.0037 16.2322 2.3695 2.8706 3.7406 17.0591 18.8516 108.5643 24.9424 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.08 0.00 -0.05 0.06 -0.05 0.03 0.08 0.04 -0.02 -0.08 -0.01 -0.01 0.04 0.00 0.01 0.15 -0.03 -0.06 0.01 -0.07 0.04 0.03 0.07 -0.06 -0.03 -0.07 0.03 -0.01 0.07 -0.02 -0.04 0.00 -0.03 -0.11 0.02 0.15 -0.27 0.03 -0.11 0.30 0.05 0.17 0.22 -0.15 -0.09 0.01 -0.12 0.07 0.05 0.12 -0.10 -0.06 -0.13 0.07 -0.02 0.12 -0.22 -0.16 0.07 -0.06 -0.11 -0.06 0.01 -0.09 0.04 0.11 -0.47 0.08 0.33 -0.22 -0.01 0.00 0.01 0.08 -0.01 -0.03 0.03 -0.02 -0.01 0.14 -0.05 -0.03 -0.14 -0.01 0.01 0.07 0.07 0.10 0.04 0.01 0.03 0.17 -0.03 -0.02 -0.09 0.00 0.02 0.11 -0.05 -0.03 -0.15 -0.03 -0.02 -0.06 0.05 0.01 -0.02 0.07 -0.05 -0.28 0.07 0.17 0.12 0.13 0.13 -0.04 0.03 0.06 0.28 -0.04 -0.02 -0.16 0.01 0.03 0.19 -0.07 -0.05 -0.28 0.01 0.00 0.13 -0.04 -0.02 -0.08 -0.07 -0.05 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