Gaussian 09 GINC-KIMIK2072 CBGUSER 000290500 EM64L-G09RevD.01 12-Apr-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 204.16219999999993 0 1 AuxInfo=1/0/N:14,13,10,12,8,7,11,9,6,5,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:26SOO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21231.inp" -scrdir="/scratch/" chk=000290500.chk nprocshared=4 mem=3GB #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 000290500 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 3 4 5 13 9 14 7 15 11 22 23 8 10 9 16 11 12 17 12 18 19 20 21 24 25 26 1.4444 1.4439 1.7221 1.7408 1.3782 1.4499 1.4212 1.0285 1.432 1.0177 1.0142 1.4115 1.4046 1.39 1.0928 1.4287 1.3995 1.086 1.3981 1.0905 1.1013 1.1024 1.101 1.095 1.0939 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 3 3 3 4 4 5 9 1 1 7 11 11 22 5 5 8 7 7 9 2 2 8 7 7 12 6 6 9 10 10 11 1 1 1 19 19 20 2 2 2 24 24 25 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 13 5 13 13 14 7 15 15 22 23 23 8 10 10 9 16 16 8 11 11 12 17 17 9 12 12 11 18 18 19 20 21 20 21 21 24 25 26 25 26 26 120.4764 103.2318 110.1414 109.9332 108.5039 103.1147 117.8078 125.3057 119.0649 115.4774 112.5742 112.7812 109.3243 120.6546 118.9639 120.3732 118.6844 120.7775 120.4351 125.0456 112.979 121.9712 120.0007 120.7756 119.2213 121.0744 120.8772 117.8356 121.1028 119.2728 119.6221 112.8069 113.8032 113.2949 105.0616 105.5294 105.5574 110.4513 110.1052 101.7304 111.5991 111.3098 111.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 3 4 4 4 5 5 5 14 14 9 9 9 1 1 15 15 22 22 23 23 5 5 10 10 5 5 8 8 7 7 16 16 2 2 8 8 7 7 17 17 6 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 9 9 14 14 14 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 7 15 7 15 7 15 19 20 21 19 20 21 19 20 21 8 11 24 25 26 8 10 8 10 9 12 9 12 9 16 9 16 12 17 12 17 2 11 2 11 6 12 6 12 11 18 11 18 10 18 10 18 -174.3132 0.9912 -44.5595 130.745 70.9795 -113.7161 91.0916 -149.3311 -28.7281 -42.7302 76.8472 -162.5499 -159.2886 -39.7112 80.8917 4.3041 -174.9622 58.7449 -64.9571 177.0108 16.4459 -162.5108 -159.008 22.0352 15.3665 -170.0491 139.6502 -45.7654 -177.6787 5.9953 1.2634 -175.0626 177.2247 -2.2016 -1.7351 178.8386 -178.8234 0.3804 -2.4844 176.7194 -7.4894 177.7664 173.2186 -1.5256 0.5443 -178.8941 179.9796 0.5411 -173.7078 5.7287 1.0473 -179.5162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5804 LenP2D= 19215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.93D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00147 0.00709 0.00849 0.01097 0.01199 0.01363 0.01726 0.01868 0.01885 0.01986 0.02003 0.02098 0.02105 0.02147 0.02365 0.02553 0.03188 0.04152 0.06803 0.06915 0.07684 0.09566 0.10144 0.10602 0.10974 0.13711 0.14745 0.15534 0.15822 0.15894 0.15996 0.16003 0.16012 0.16067 0.16165 0.16238 0.17140 0.17747 0.22158 0.22411 0.23246 0.23600 0.24537 0.24943 0.25520 0.25700 0.29182 0.33549 0.33569 0.33651 0.34036 0.34265 0.34393 0.34676 0.34794 0.35366 0.38465 0.39279 0.40344 0.41372 0.43042 0.43422 0.43971 0.44271 0.44967 0.45762 0.46302 0.46980 0.49276 0.51059 0.89723 RFO step: Lambda=-4.19544343D-09. 1 2 3 0.00217843 0.00000258 0.00000000 0.00000167 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.09098 3.10326 4.20763 3.67131 2.65451 2.77779 2.63651 1.97288 2.60894 1.92474 1.91978 2.71559 2.71071 2.63317 2.06334 2.72293 2.64963 2.07339 2.69354 2.07151 2.07692 2.07654 2.07632 2.09037 2.08951 2.07788 2.09938 1.92877 1.85359 1.81471 1.82090 1.94417 2.03963 1.92362 1.74553 1.95884 2.06884 2.12103 2.09330 2.03479 2.17513 2.07323 2.09794 2.04865 2.13640 2.19091 1.97898 2.11328 2.10521 2.08457 2.09283 2.06492 2.14949 2.06877 2.10588 2.09952 2.07766 1.83037 1.86253 1.86502 1.95686 1.96001 1.97740 1.93255 1.93261 1.83790 1.91414 1.91933 1.92628 3.13066 1.06551 -0.87682 -2.94197 1.07452 -0.99063 1.21389 -2.99038 -0.86982 -1.02090 1.05802 -3.10461 -2.96831 -0.88939 1.23117 -0.06698 3.08029 1.14365 -0.98347 -3.06566 1.25214 -1.89844 -3.10197 0.03063 -0.01458 3.12390 3.13159 -0.01311 3.12588 -0.03646 -0.00727 3.11358 -3.07529 0.02984 0.05713 -3.12092 3.11069 -0.03698 -0.00908 3.12643 0.02368 -3.11495 -3.11252 0.03204 -0.06264 3.09612 3.11558 -0.00885 -3.12037 0.00426 0.01810 -3.14045 -0.00003 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 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00015 -0.00150 -0.00006 0.00003 -0.00005 0.00017 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00009 0.00003 0.00002 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00013 0.00024 0.00033 0.00023 -0.00120 0.00005 0.00007 -0.00019 0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00006 -0.00005 -0.00004 0.00005 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00304 -0.00303 -0.00260 -0.00258 -0.00267 -0.00266 0.00067 0.00074 0.00065 0.00029 0.00036 0.00027 0.00030 0.00037 0.00028 0.00038 0.00044 -0.00039 -0.00040 -0.00038 0.00065 0.00065 0.00049 0.00048 0.00013 0.00015 -0.00010 -0.00008 -0.00013 0.00007 -0.00012 0.00008 0.00002 0.00006 0.00002 0.00005 0.00022 0.00016 0.00002 -0.00005 -0.00013 -0.00015 -0.00007 -0.00009 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00000 0.00002 -0.00009 0.00000 -0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00015 0.00012 0.00021 0.00011 0.00020 0.00004 0.00006 0.00005 0.00003 0.00005 0.00003 0.00005 0.00007 0.00006 -0.00014 -0.00017 0.00023 0.00023 0.00023 0.00007 0.00009 -0.00002 0.00000 -0.00006 -0.00004 0.00012 0.00015 0.00006 -0.00002 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 -0.00005 0.00001 0.00004 0.00007 0.00004 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00011 -0.00014 -0.00146 -0.00004 0.00003 -0.00005 0.00018 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00009 0.00002 0.00001 0.00001 0.00006 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00019 0.00022 0.00034 0.00025 -0.00129 0.00004 0.00002 -0.00022 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00010 -0.00003 -0.00008 0.00005 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00298 -0.00288 -0.00248 -0.00238 -0.00256 -0.00246 0.00071 0.00080 0.00070 0.00032 0.00040 0.00030 0.00035 0.00044 0.00034 0.00023 0.00027 -0.00016 -0.00017 -0.00015 0.00072 0.00073 0.00047 0.00048 0.00007 0.00012 0.00002 0.00007 -0.00007 0.00005 -0.00008 0.00004 0.00000 0.00004 0.00001 0.00005 0.00015 0.00011 0.00003 -0.00001 -0.00007 -0.00011 -0.00003 -0.00007 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00001 3.09087 3.10312 4.20617 3.67127 2.65454 2.77775 2.63669 1.97287 2.60896 1.92473 1.91977 2.71555 2.71061 2.63320 2.06335 2.72294 2.64969 2.07339 2.69349 2.07151 2.07691 2.07654 2.07632 2.09037 2.08951 2.07788 2.09949 1.92896 1.85380 1.81505 1.82115 1.94288 2.03967 1.92364 1.74530 1.95885 2.06887 2.12101 2.09330 2.03482 2.17508 2.07325 2.09792 2.04867 2.13641 2.19091 1.97896 2.11330 2.10521 2.08459 2.09280 2.06493 2.14952 2.06873 2.10589 2.09949 2.07767 1.83046 1.86251 1.86494 1.95691 1.96002 1.97737 1.93257 1.93265 1.83791 1.91413 1.91932 1.92625 3.12768 1.06263 -0.87930 -2.94435 1.07196 -0.99309 1.21460 -2.98958 -0.86912 -1.02058 1.05842 -3.10430 -2.96796 -0.88896 1.23150 -0.06675 3.08055 1.14349 -0.98364 -3.06581 1.25287 -1.89770 -3.10150 0.03111 -0.01451 3.12402 3.13162 -0.01304 3.12581 -0.03641 -0.00735 3.11361 -3.07529 0.02989 0.05714 -3.12086 3.11085 -0.03687 -0.00905 3.12642 0.02361 -3.11505 -3.11255 0.03197 -0.06262 3.09613 3.11556 -0.00888 -3.12042 0.00423 0.01810 -3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.009447 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.212961e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 3 4 5 13 9 14 7 15 11 22 23 8 10 9 16 11 12 17 12 18 19 20 21 24 25 26 1.6357 1.6422 2.2266 1.9428 1.4047 1.4699 1.3952 1.044 1.3806 1.0185 1.0159 1.437 1.4344 1.3934 1.0919 1.4409 1.4021 1.0972 1.4254 1.0962 1.0991 1.0989 1.0987 1.1062 1.1057 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 3 3 3 4 4 5 9 1 1 7 11 11 22 5 5 8 7 7 9 2 2 8 7 7 12 6 6 9 10 10 11 1 1 1 19 19 20 2 2 2 24 24 25 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 13 5 13 13 14 7 15 15 22 23 23 8 10 10 9 16 16 8 11 11 12 17 17 9 12 12 11 18 18 19 20 21 20 21 21 24 25 26 25 26 26 120.2855 110.5101 106.2028 103.9752 104.3301 111.3926 116.862 110.2153 100.0113 112.2335 118.536 121.5262 119.9373 116.5848 124.6257 118.7875 120.2029 117.3791 122.4068 125.53 113.3874 121.0818 120.6194 119.4373 119.9104 118.3114 123.1568 118.5317 120.6582 120.2937 119.0409 104.8722 106.7154 106.8578 112.12 112.3004 113.2969 110.7269 110.7307 105.3039 109.6723 109.9694 110.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 3 4 4 4 5 5 5 14 14 9 9 9 1 1 15 15 22 22 23 23 5 5 10 10 5 5 8 8 7 7 16 16 2 2 8 8 7 7 17 17 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 9 9 14 14 14 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 7 15 7 15 7 15 19 20 21 19 20 21 19 20 21 8 11 24 25 26 8 10 8 10 9 12 9 12 9 16 9 16 12 17 12 17 2 11 2 11 6 12 6 12 11 18 11 18 10 18 10 179.3735 61.0494 -50.2383 -168.5625 61.5652 -56.759 69.5505 -171.3362 -49.837 -58.4933 60.62 -177.8809 -170.0718 -50.9586 70.5406 -3.8379 176.4873 65.5265 -56.3488 -175.6493 71.7425 -108.7725 -177.7299 1.7551 -0.8351 178.9865 179.4271 -0.7513 179.0999 -2.0888 -0.4166 178.3947 -176.2012 1.71 3.2733 -178.8155 178.2297 -2.1189 -0.5201 179.1314 1.3568 -178.4733 -178.3342 1.8358 -3.5892 177.3944 178.5095 -0.5069 -178.7843 0.2443 1.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 204.16219999999993 AuxInfo=1/0/N:14,13,10,12,8,7,11,9,6,5,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:26SOO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445462 0.000000 1.444444 6.832488 0.000000 1.443922 4.865577 2.507380 0.000000 1.722119 4.913841 2.488141 2.597324 0.000000 6.811612 2.711094 8.049558 6.714230 5.669713 0.000000 2.795411 3.711336 3.850724 3.187460 1.421166 4.251524 0.000000 3.164073 2.456015 4.483617 2.955998 2.461208 3.768188 1.411490 0.000000 4.541482 1.378240 5.865220 4.257453 3.717455 2.490707 2.409986 1.390048 0.000000 4.045852 4.161545 4.902624 4.580761 2.434311 3.745773 1.404584 2.443367 2.789031 0.000000 5.433847 2.340543 6.637523 5.415544 4.244347 1.431969 2.824158 2.465053 1.428692 2.436180 0.000000 5.202909 3.624344 6.202750 5.514392 3.718080 2.461737 2.428447 2.818304 2.421002 1.399533 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-0.00253 -0.00251 0.00183 0.00275 0.01220 -0.01273 0.01233 0.01688 0.00209 -0.02135 0.00956 -0.00977 0.00726 0.00620 -0.01077 -0.01069 -0.08310 -0.03862 -0.00943 0.00777 -0.13591 0.07081 -0.06216 -0.01795 -0.00650 0.08023 0.06368 0.01204 0.01424 0.01424 -0.00545 -0.00336 -0.00321 0.00745 -0.02884 -0.02058 0.01052 0.05286 -0.09887 0.00271 0.18956 -0.16690 -0.26872 -0.37654 0.15320 -0.53579 -0.27794 -0.22490 -0.02107 1.08450 -0.29176 0.62600 -0.97998 0.84688 0.03941 -0.28042 0.34368 -0.19049 -0.04867 0.18849 0.03489 -0.10852 0.86383 -0.29115 0.33276 0.42573 -0.85588 0.49332 -0.16156 0.26541 0.73286 -0.50215 -0.15191 -0.63883 0.04061 0.19529 0.36303 -0.62547 0.16100 -0.81219 0.52004 -0.05577 -0.14588 -0.09808 -0.69933 0.24597 -0.55657 -0.52635 0.21569 0.05877 -0.06642 -0.08381 -0.62497 0.03904 0.07251 -0.19301 0.05926 -0.11943 -0.03534 0.25098 0.07555 -0.15611 0.25976 -0.24042 -1.27693 -0.88974 -0.03426 0.06957 0.22754 0.09248 -0.48668 0.13151 -0.24974 0.12958 0.80641 0.62049 -0.36829 0.88461 -0.24124 1.09186 -0.61082 1.90983 0.08547 1.22394 -0.57073 0.06696 0.28893 0.22788 -0.16703 -0.16573 -0.31995 -0.00583 0.00979 0.01890 -0.00415 -0.04143 -0.10463 0.04114 -0.07415 -0.00096 -0.02525 0.05252 0.07422 -0.00283 0.00144 0.01173 0.00646 -0.00629 -0.00084 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74090 1.22760 0.97426 1.00770 1.16405 0.34156 1.79966 1.79912 1.80030 0.20793 0.20835 0.20808 0.74470 0.73445 0.75779 0.29290 0.32468 0.40611 1.13225 0.85944 0.93822 0.89455 1.18255 0.98050 1.29504 0.39182 0.15451 0.46479 1.13253 0.85906 0.95764 1.01961 1.01186 1.20778 1.19456 0.30838 0.44953 0.43920 1.13252 0.85907 0.95617 1.01858 1.17460 0.99226 1.25148 0.41891 0.28242 0.46734 1.15913 0.83111 0.79569 0.87194 0.94900 1.02808 1.14163 0.21679 0.38475 0.46301 1.15929 0.83105 0.83564 0.80437 0.92334 1.03831 1.12887 0.18285 0.25939 0.45786 1.17434 0.81405 0.76011 0.29571 0.80217 0.94339 0.83826 -0.11931 -0.28303 0.18213 1.17419 0.81406 0.73784 0.54590 0.90590 0.93548 0.84452 0.13116 0.15513 0.28804 1.17436 0.81391 0.77042 0.29230 0.91037 0.81875 0.83730 0.00910 -0.07992 0.19208 1.17428 0.81414 0.74387 0.53584 0.91644 0.90308 0.83288 0.17937 0.12235 0.26012 1.17434 0.81403 0.75964 0.35591 0.83154 0.92558 0.82958 -0.01334 -0.04979 0.19577 1.17431 0.81411 0.74836 0.51687 0.91387 0.91458 0.81387 0.08555 0.10857 0.23592 1.17406 0.81428 0.72992 0.77421 0.98309 0.97731 0.84192 0.22383 0.22135 0.08905 1.17433 0.81426 0.75186 0.68373 0.94684 0.72444 0.97715 0.18849 0.08197 0.19062 0.47812 0.15959 0.50708 0.17785 0.51923 0.25243 0.51723 0.24606 0.49797 0.21010 0.49624 0.21074 0.49690 0.21510 0.49814 0.19578 0.50675 0.21330 0.51509 0.24895 0.51684 0.25692 0.51483 0.24621 -2.4081 -0.9588 2.1349 3.3579 -95.2191 -84.0457 -89.2449 -8.0539 15.3485 8.5493 -5.7159 5.4576 0.2583 -8.0539 15.3485 8.5493 -173.7316 20.5454 -15.2293 -36.9656 -5.5584 16.9388 5.0852 14.0797 -14.3004 -5.2293 -3399.9277 -974.9437 -341.8560 -96.5467 302.3452 -168.2311 -43.7169 98.3617 -90.0780 -677.2790 -602.5198 -229.0138 33.4358 33.2789 -62.2929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:14,10,12,8,7,11,9,5,6,2;13,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;2.1,3.1,4.3/rA:26S3OO1O1N2NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651988 0.000000 1.635678 7.133502 0.000000 1.642177 4.736126 2.842781 0.000000 2.226581 4.897173 3.191426 3.069281 0.000000 6.738151 2.654463 8.308069 6.307214 5.631345 0.000000 3.008501 3.779928 4.340788 3.350737 1.395181 4.240175 0.000000 3.495395 2.487919 4.913951 3.125216 2.409579 3.704812 1.437030 0.000000 4.706763 1.404706 6.215635 4.146183 3.693554 2.422639 2.453836 1.393416 0.000000 4.027982 4.227746 5.352680 4.511498 2.505693 3.736517 1.434443 2.471439 2.829289 0.000000 5.447196 2.378302 6.985937 5.166868 4.253306 1.380591 2.860599 2.467982 1.440914 2.456781 0.000000 5.145068 3.692845 6.593266 5.299996 3.766970 2.467837 2.464224 2.841976 2.463711 1.402126 1.425359 0.000000 1.942773 6.351006 2.867618 2.837322 3.447858 6.871443 3.795923 4.467498 5.347313 4.223744 5.701939 5.193441 0.000000 5.551551 1.469944 6.878466 4.356424 5.123023 4.122969 4.320225 2.885259 2.449471 5.142143 3.728921 4.909228 6.532419 0.000000 2.618363 5.772562 3.281243 3.830698 1.044003 6.156020 2.034394 3.314850 4.482364 2.614262 4.785062 4.003858 3.464708 6.116754 0.000000 3.283140 2.803662 4.542168 2.627589 2.578882 4.602597 2.168036 1.091874 2.182786 3.445852 3.472660 3.933097 4.612742 2.608503 3.610135 0.000000 4.255961 5.324293 5.380002 5.075383 2.773307 4.631284 2.192819 3.465762 3.926369 1.097189 3.449716 2.168873 4.222280 6.217120 2.442187 4.347670 0.000000 6.034675 4.556561 7.443581 6.290986 4.669234 2.719758 3.459348 3.938034 3.456502 2.172151 2.179508 1.096198 5.846112 5.868496 4.730279 5.029205 2.502210 0.000000 2.465433 6.861527 3.101429 2.969378 4.357566 7.569734 4.719633 5.183239 6.017428 5.232315 6.473562 6.109296 1.099057 6.888429 4.465976 5.183262 5.298277 6.773854 0.000000 2.491963 5.664016 3.770361 3.016590 3.476776 5.937215 3.402170 4.004296 4.654305 3.598212 4.847766 4.364488 1.098856 6.032942 3.581029 4.355275 3.707376 4.968659 1.823439 0.000000 2.493923 7.162026 2.971344 3.754801 3.660340 7.455346 4.179793 5.113074 6.040228 4.426391 6.251200 5.516988 1.098739 7.428071 3.354828 5.330380 4.147766 6.051005 1.825272 1.835681 0.000000 7.118068 2.236545 8.693091 6.463683 6.141027 1.018528 4.786106 3.966797 2.577812 4.526502 2.070487 3.371183 7.366265 3.629135 6.784042 4.692635 5.495894 3.729520 7.971888 6.456867 8.051608 0.000000 7.425028 3.667786 8.987296 7.123691 6.261982 1.015906 4.872397 4.554342 3.360201 4.100765 2.098774 2.711233 7.380043 5.135028 6.658795 5.515162 4.829520 2.536759 8.112442 6.398396 7.874510 1.761316 0.000000 5.575505 2.129627 6.747368 4.508724 4.919930 4.663206 4.289519 2.901354 2.792357 5.255360 4.129540 5.184550 6.826064 1.106178 5.928804 2.413919 6.293505 6.183536 7.245561 6.447099 7.646928 4.255547 5.665362 0.000000 4.826421 2.129325 6.140641 3.465076 4.822817 4.619587 4.175165 2.823434 2.726505 5.117384 4.052431 5.074528 5.763615 1.105721 5.826539 2.372629 6.140482 6.074946 5.998498 5.337476 6.725381 4.243231 5.616993 1.808246 0.000000 6.563438 2.054991 7.878773 5.267184 6.221136 4.516591 5.385405 3.956470 3.328812 6.116426 4.429910 5.727837 7.466744 1.099565 7.211484 3.702152 7.204665 6.607075 7.744925 6.930485 8.402743 3.806875 5.486139 1.806504 1.810518 0.000000 1.0169762 0.3404303 0.2881862 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5760 LenP2D= 18838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.25D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.60745020415 -1043.59596352145 0.011486682703 -1043.96801836129 -0.372054839843 -1044.00708164007 -0.039063278782 -1044.13641052345 -0.129328883382 -1044.14489266693 -0.008482143473 -1044.14649711608 -0.001604449150 -1044.14677220871 -0.000275092631 -1044.14678650581 -0.000014297105 -1044.14678813149 -0.000001625676 -1044.14666031132 0.000127820173 -1044.14666051823 -0.000000206916 -1044.14666048826 0.000000029976 -1044.14666061035 -0.000000122097 -1044.14666061294 -0.000000002592 -1044.14666061327 -0.000000000323 -1044.14666061327 -0.000000000002 -1044.14666061328 -0.000000000006 -1044.14666061 18 1.041772348563e+03 -4.570785630979e+03 1.427257526587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.47409666e-01 -3.77205747e-01 8.39931286e-01 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.061171009 -0.098383693 0.053696107 -0.011456638 0.004794539 0.003852016 0.166300269 -0.043184119 -0.076501465 -0.073853359 0.171949289 -0.026071986 -0.026449624 -0.030154796 -0.016357094 0.009761827 0.011114404 -0.011789596 0.007992074 0.001897350 0.001763719 0.003967841 0.006265551 0.000221032 -0.012134397 -0.017335027 -0.000411567 0.002590375 -0.001757247 -0.001751004 -0.009666059 -0.001858794 0.010177408 -0.001798066 -0.004658593 -0.003583815 0.000268657 -0.014248850 0.082587467 -0.012367825 -0.000339247 0.002705232 0.007779941 0.008335144 0.004679286 0.000093513 -0.001157054 -0.001178172 0.004755808 -0.005134929 -0.001206891 -0.002289317 -0.003037280 0.000451131 0.002090455 0.005638531 -0.008130559 -0.004016064 0.001482093 -0.008529456 0.001313386 -0.001948360 -0.010456667 -0.000502628 0.007676098 0.007258592 -0.005168048 -0.012449553 -0.002037835 0.004145564 0.004631603 -0.004590843 0.006507107 0.003852786 0.004393438 0.003306216 0.008010156 0.000811522 0.171949289 0.035595318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.23256267475 -1044.23256986942 -0.000007194677 -1044.23256120444 0.000008664983 -1044.23256981509 -0.000008610650 -1044.23257034992 -0.000000534824 -1044.23257034782 0.000000002092 -1044.23257036541 -0.000000017584 -1044.23257036631 -0.000000000903 -1044.23257036650 -0.000000000191 -1044.23257036653 -0.000000000023 -1044.23257037 10 1.040145811020e+03 -4.475126416880e+03 1.381388751954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 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 -88.245459 -18.808108 -18.746504 -18.745325 -14.035098 -14.020347 -9.976342 -9.975845 -9.955990 -9.949189 -9.933725 -9.924894 -9.924157 -9.912913 -7.838163 -5.858698 -5.856613 -5.853628 -0.982630 -0.935717 -0.867025 -0.852071 -0.834609 -0.761825 -0.699314 -0.688301 -0.667784 -0.637686 -0.573600 -0.565990 -0.551114 -0.502125 -0.500277 -0.477376 -0.432187 -0.429670 -0.421006 -0.415223 -0.407251 -0.407040 -0.400260 -0.390791 -0.374589 -0.369404 -0.362474 -0.359518 -0.332963 -0.308616 -0.303025 -0.293867 -0.240743 -0.237413 -0.224005 -0.221461 -0.218555 -0.210459 -0.173117 -0.125172 -0.042170 -0.025776 -0.013663 -0.005907 0.022459 0.034819 0.058357 0.065593 0.088442 0.092868 0.097913 0.105521 0.114132 0.139044 0.142331 0.153412 0.155379 0.163511 0.166770 0.174073 0.185101 0.214875 0.219846 0.227676 0.235856 0.244305 0.251055 0.258309 0.269519 0.273149 0.286146 0.300474 0.306929 0.341499 0.352990 0.355846 0.360839 0.375640 0.380308 0.390622 0.403488 0.406674 0.415484 0.424654 0.437396 0.441967 0.468918 0.477266 0.491507 0.499584 0.517616 0.538126 0.570393 0.589112 0.618173 0.627309 0.634654 0.659926 0.662467 0.676574 0.689639 0.709947 0.725631 0.734040 0.754189 0.765923 0.784607 0.798452 0.809624 0.844083 0.865558 0.887871 0.896758 0.917287 0.930966 0.947570 0.975217 1.000131 1.034578 1.045513 1.059048 1.066569 1.075708 1.090048 1.098481 1.128404 1.157637 1.170514 1.226335 1.321427 1.366009 1.412203 1.437276 1.477930 1.551615 1.786593 5.091223 5.102420 5.140993 7.278791 22.252977 22.509726 22.515900 22.541444 22.572838 22.638047 22.687468 22.764144 31.466121 31.512260 41.420546 41.449535 41.547718 191.494722 121.097785 29.116809 29.119684 29.119801 22.046426 22.048036 15.956614 15.955027 15.958285 15.955769 15.954842 15.954986 15.955223 15.953254 18.404493 17.466312 17.472524 17.477012 2.518095 2.615519 1.910930 2.851909 1.847398 1.689395 1.692384 1.764083 1.692647 1.702495 1.736831 2.255179 1.850675 1.304401 1.426472 1.732786 1.411145 1.501190 1.222092 1.409181 1.269829 1.261965 1.828944 1.536815 1.218909 1.438728 1.447215 2.290088 1.439148 1.453259 2.086484 1.639162 1.890253 1.637898 2.154376 2.189016 2.224360 1.953031 1.965735 2.463518 1.554788 2.855872 2.046953 2.536053 1.817143 2.694345 1.440377 1.255101 1.499718 1.230140 1.540039 1.534848 1.373472 1.570109 1.264606 1.125378 1.139439 1.618226 1.157871 1.800061 1.465720 1.844222 1.349398 1.309318 1.337043 1.283233 1.401856 1.880602 1.343817 1.502873 1.502026 1.686795 1.246251 1.461524 1.833232 1.785809 2.015964 1.868226 2.331140 1.969159 2.370131 2.159774 2.080068 1.977035 2.354122 1.871829 2.033774 1.911123 2.260145 2.126939 1.822630 2.630542 2.582821 2.784545 2.350104 2.574725 2.460947 2.218330 2.678914 2.720042 2.344559 2.607170 2.456661 2.543781 2.717594 2.674976 2.574406 2.733915 2.692828 2.773370 2.969932 2.859212 2.986201 2.841993 3.002045 2.944911 2.763691 2.975702 2.836629 2.707481 2.624438 2.627909 2.652012 2.920973 3.038582 2.880900 2.848537 2.612849 2.830713 2.823238 4.330788 3.126294 4.162207 3.995777 4.327518 5.406429 13.865537 13.869653 13.831243 29.657980 57.412292 57.390344 57.396827 57.410846 57.406091 57.392010 57.398910 57.382698 80.070930 80.066513 105.858148 105.855484 105.840835 495.191374 1.040145811020D+03 PT6000.200S 2018-04-12T09:16:53.000+02:00 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 25 26 S O O O N N C C C C C C C C H H H H H H H H H H H H 1.259859 -0.293669 -0.580151 -0.553376 -0.841131 -0.620972 0.592165 -0.532212 0.261328 -0.482369 0.176743 -0.326023 -0.829036 -0.533710 0.362287 0.315076 0.228338 0.236713 0.291929 0.293016 0.288003 0.306081 0.279950 0.235954 0.226242 0.238963 0.00000 -14.02035 -9.97634 -9.97585 -9.95599 -9.94919 -9.93372 -9.92489 -9.92416 -9.91291 -7.83816 -5.85870 -5.85661 -5.85363 -0.98263 -0.93572 -0.86702 -0.85207 -0.83461 -0.76183 -0.69931 -0.68830 -0.66778 -0.63769 -0.57360 -0.56599 -0.55111 -0.50213 -0.50028 -0.47738 -0.43219 -0.42967 -0.42101 -0.41522 -0.40725 -0.40704 -0.40026 -0.39079 -0.37459 -0.36940 -0.36247 -0.35952 -0.33296 -0.30862 -0.30302 -0.29387 -0.24074 -0.23741 -0.22400 -0.22146 -0.21855 -0.21046 -0.17312 -0.12517 -0.04217 -0.02578 -0.01366 -0.00591 0.02246 0.03482 0.05836 0.06559 0.08844 0.09287 0.09791 0.10552 0.11413 0.13904 0.14233 0.15341 0.15538 0.16351 0.16677 0.17407 0.18510 0.21488 0.21985 0.22768 0.23586 0.24430 0.25105 0.25831 0.26952 0.27315 0.28615 0.30047 0.30693 0.34150 0.35299 0.35585 0.36084 0.37564 0.38031 0.39062 0.40349 0.40667 0.41548 0.42465 0.43740 0.44197 0.46892 0.47727 0.49151 0.49958 0.51762 0.53813 0.57039 0.58911 0.61817 0.62731 0.63465 0.65993 0.66247 0.67657 0.68964 0.70995 0.72563 0.73404 0.75419 0.76592 0.78461 0.79845 0.80962 0.84408 0.86556 0.88787 0.89676 0.91729 0.93097 0.94757 0.97522 1.00013 1.03458 1.04551 1.05905 1.06657 1.07571 1.09005 1.09848 1.12840 1.15764 1.17051 1.22633 1.32143 1.36601 1.41220 1.43728 1.47793 1.55161 1.78659 5.09122 5.10242 5.14099 7.27879 22.25298 22.50973 22.51590 22.54144 22.57284 22.63805 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-1.85841 -0.65030 -0.72651 1.24160 -0.73234 -0.19840 0.00384 0.38362 -0.19784 0.00558 -0.37556 0.01750 -0.02399 0.02812 -0.02593 -0.04578 -0.10231 0.03740 -0.06884 -0.01417 -0.03229 0.04918 0.07538 -0.00776 -0.01159 -0.01049 0.00625 -0.01255 -0.00473 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74116 1.22719 0.97946 1.00472 1.16748 0.60385 1.79577 1.79628 1.79687 0.20913 0.20996 0.21025 0.68424 0.68119 0.68570 0.32650 0.42859 0.50485 1.13229 0.85943 0.93891 0.90589 1.17183 0.96719 1.29782 0.39824 0.16649 0.47650 1.13288 0.85892 0.97981 1.01993 0.86533 1.22029 1.16468 0.32137 0.51067 0.48000 1.13286 0.85896 0.97666 1.01938 1.08385 1.02553 1.14734 0.43547 0.40587 0.48230 1.16003 0.83010 0.89205 0.90289 0.89581 1.07349 0.87046 0.15929 0.27212 0.37106 1.15904 0.83138 0.81550 0.75735 0.98537 1.00198 1.16531 0.22896 0.21638 0.49733 1.17437 0.81404 0.76178 0.36328 0.83634 0.92037 0.82335 -0.01642 -0.05712 0.16544 1.17432 0.81402 0.75153 0.54103 0.88695 0.94996 0.79772 0.06816 0.16182 0.22881 1.17438 0.81396 0.76851 0.30715 0.88634 0.81423 0.85513 0.04919 -0.08561 0.19635 1.17439 0.81407 0.75057 0.54606 0.90923 0.91731 0.78177 0.09497 0.12029 0.23645 1.17439 0.81403 0.76823 0.33471 0.83396 0.94139 0.79239 -0.02128 -0.11391 0.16078 1.17432 0.81416 0.74625 0.52479 0.90427 0.91166 0.81863 0.10337 0.09386 0.25099 1.17433 0.81428 0.73396 0.79745 0.95772 0.87822 0.83905 0.21830 0.18261 0.18519 1.17436 0.81430 0.74907 0.69598 0.95584 0.70132 0.97466 0.19921 0.07288 0.19687 0.50029 0.25411 0.50642 0.19587 0.51376 0.25829 0.51375 0.25934 0.50113 0.20546 0.50283 0.23108 0.50336 0.23864 0.48355 0.16600 0.49374 0.19316 0.51135 0.25815 0.50884 0.23628 0.51319 0.24855 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 25 26 S O O O N N C C C C C C C C H H H H H H H H H H H H 0.946820 -0.314596 -0.553883 -0.568216 -0.427291 -0.658601 0.214583 -0.374329 0.220370 -0.345118 0.315305 -0.342289 -0.781122 -0.534485 0.245599 0.297704 0.227947 0.226909 0.293408 0.266090 0.258000 0.350451 0.313103 0.230506 0.254873 0.238264 0.00000 -2.73566767e+00 -1.94158688e+00 9.04751988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9534 -4.9350 2.2996 8.8313 -93.5018 -78.3207 -92.4534 -12.4319 2.0618 -2.3606 -5.4098 9.7713 -4.3614 -12.4319 2.0618 -2.3606 -218.5540 -9.8344 -30.8204 -59.0481 -67.7564 36.8941 -8.5891 -3.0201 -17.1596 5.1073 -3594.6571 -979.5964 -430.6845 -131.5538 -35.1101 -111.5894 -41.6557 -20.1811 -39.1190 -660.5331 -604.7407 -260.9167 -33.5869 -55.6602 -41.9991 0 -1044.2325704 6.667E-9 6.858E-6 -4.0220871,7.2647033,-3.2426163,-9.2427915,1.532923,-1.755065 C01 [X(C8H12N2O3S1)] -2.7356677 -1.9415869 0.904752 @ 0.000029319 0.000018306 -0.000020284 -0.000002812 0.000010743 -0.000004798 -0.000026990 -0.000010981 0.000009205 -0.000000655 0.000003469 -0.000003985 -0.000006867 -0.000006400 0.000001749 -0.000000269 0.000004409 0.000000050 0.000005265 -0.000005317 -0.000002124 -0.000006324 0.000002577 0.000000015 0.000011824 -0.000004682 -0.000000979 -0.000001089 0.000000837 0.000000900 -0.000004990 -0.000001586 0.000006581 -0.000004067 0.000002606 0.000001508 -0.000000152 -0.000011725 0.000009516 0.000001735 -0.000004644 0.000001031 -0.000000337 -0.000005201 0.000002442 0.000001121 -0.000001694 -0.000001364 -0.000002531 -0.000001099 0.000004720 -0.000001412 0.000000908 0.000003530 0.000002584 -0.000003446 -0.000000516 -0.000000283 0.000000463 0.000000061 -0.000001116 -0.000000609 -0.000002378 0.000000966 0.000001250 0.000000646 0.000000741 0.000005892 0.000003647 0.000001214 0.000001083 -0.000002345 0.000002412 0.000001984 -0.000004455 0.000002711 0.000002855 -0.000002375 204.16219999999993 AuxInfo=1/0/N:14,10,12,8,7,11,9,5,6,2;13,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;2.1,3.1,4.3/rA:26S3OO1O1N2NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000290500 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:14,10,12,8,7,11,9,5,6,2;13,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;2.1,3.1,4.3/rA:26S3OO1O1N2NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22761.inp" -scrdir="/scratch/" chk=000290500-Freq.chk nprocshared=4 mem=3GB #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 000290500 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000038 0.119755 0.033561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.774932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.3592777660 172 396 172 57 57 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 26 26 26 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 0 0 204.16219999999993 AuxInfo=1/0/N:14,10,12,8,7,11,9,5,6,2;13,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;2.1,3.1,4.3/rA:26S3OO1O1N2NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651988 0.000000 1.635678 7.133503 0.000000 1.642176 4.736127 2.842781 0.000000 2.226581 4.897174 3.191426 3.069281 0.000000 6.738151 2.654463 8.308070 6.307214 5.631346 0.000000 3.008501 3.779929 4.340789 3.350737 1.395181 4.240175 0.000000 3.495395 2.487919 4.913951 3.125217 2.409579 3.704811 1.437030 0.000000 4.706763 1.404707 6.215635 4.146184 3.693555 2.422638 2.453836 1.393416 0.000000 4.027981 4.227745 5.352681 4.511498 2.505693 3.736517 1.434443 2.471438 2.829289 0.000000 5.447195 2.378302 6.985937 5.166868 4.253306 1.380591 2.860599 2.467981 1.440913 2.456780 0.000000 5.145068 3.692845 6.593267 5.299997 3.766970 2.467837 2.464224 2.841976 2.463711 1.402126 1.425359 0.000000 1.942772 6.351006 2.867618 2.837322 3.447857 6.871443 3.795923 4.467498 5.347314 4.223744 5.701938 5.193442 0.000000 5.551551 1.469944 6.878467 4.356425 5.123023 4.122969 4.320225 2.885259 2.449470 5.142142 3.728920 4.909228 6.532418 0.000000 2.618363 5.772563 3.281243 3.830698 1.044003 6.156020 2.034394 3.314850 4.482365 2.614263 4.785061 4.003858 3.464709 6.116754 0.000000 3.283140 2.803662 4.542169 2.627590 2.578883 4.602597 2.168037 1.091874 2.182786 3.445852 3.472660 3.933097 4.612742 2.608502 3.610136 0.000000 4.255961 5.324294 5.380003 5.075383 2.773307 4.631284 2.192819 3.465762 3.926370 1.097190 3.449716 2.168873 4.222280 6.217120 2.442187 4.347670 0.000000 6.034675 4.556561 7.443582 6.290986 4.669234 2.719758 3.459347 3.938034 3.456502 2.172152 2.179508 1.096198 5.846112 5.868496 4.730279 5.029206 2.502210 0.000000 2.465433 6.861528 3.101429 2.969378 4.357566 7.569735 4.719634 5.183240 6.017428 5.232316 6.473562 6.109297 1.099057 6.888430 4.465977 5.183263 5.298277 6.773855 0.000000 2.491962 5.664016 3.770361 3.016590 3.476776 5.937216 3.402171 4.004296 4.654305 3.598213 4.847766 4.364489 1.098856 6.032942 3.581029 4.355275 3.707377 4.968659 1.823439 0.000000 2.493923 7.162027 2.971344 3.754801 3.660340 7.455346 4.179793 5.113074 6.040229 4.426392 6.251200 5.516988 1.098740 7.428071 3.354829 5.330380 4.147766 6.051005 1.825272 1.835681 0.000000 7.118067 2.236545 8.693091 6.463683 6.141026 1.018528 4.786105 3.966796 2.577811 4.526502 2.070487 3.371182 7.366265 3.629135 6.784042 4.692634 5.495894 3.729520 7.971888 6.456866 8.051607 0.000000 7.425027 3.667785 8.987296 7.123691 6.261982 1.015906 4.872396 4.554341 3.360200 4.100765 2.098774 2.711232 7.380042 5.135026 6.658795 5.515161 4.829520 2.536758 8.112442 6.398396 7.874509 1.761315 0.000000 5.575505 2.129626 6.747368 4.508725 4.919931 4.663206 4.289520 2.901355 2.792358 5.255360 4.129540 5.184551 6.826064 1.106178 5.928804 2.413919 6.293505 6.183537 7.245562 6.447100 7.646929 4.255547 5.665362 0.000000 4.826420 2.129325 6.140641 3.465076 4.822817 4.619587 4.175165 2.823434 2.726504 5.117383 4.052430 5.074528 5.763614 1.105722 5.826539 2.372628 6.140482 6.074946 5.998499 5.337476 6.725380 4.243231 5.616992 1.808246 0.000000 6.563437 2.054990 7.878773 5.267184 6.221136 4.516590 5.385406 3.956470 3.328811 6.116425 4.429909 5.727837 7.466743 1.099564 7.211484 3.702151 7.204665 6.607074 7.744925 6.930484 8.402743 3.806874 5.486138 1.806504 1.810518 0.000000 C8H12N2O3S 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 0 0 204.16219999999993 AuxInfo=1/0/N:14,10,12,8,7,11,9,5,6,2;13,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2;2.1,3.1,4.3/rA:26S3OO1O1N2NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s5;s7;s2s8;s7;s6s9;s10s11;s1;s2;s5;s8;s10;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0169762 0.3404303 0.2881862 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= 6328 NPrTT= 31704 LenC2= 5760 LenP2D= 18838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.25D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.65182915392 -1043.82476351546 -0.172934361543 -1043.75618348296 0.068580032505 -1042.05170762217 1.704475860787 -1042.05166573901 0.000041883160 -1040.56617920523 1.485486533775 -1041.39979574930 -0.833616544071 -1038.99680992074 2.402985828563 -1043.97934862404 -4.982538703298 -1043.98413459954 -0.004785975503 -1043.74013207631 0.244002523231 -1044.22210638627 -0.481974309962 -1044.19422374823 0.027882638042 -1044.19666239944 -0.002438651213 -1044.22984528723 -0.033182887788 -1044.23256740785 -0.002722120616 -1044.23260119261 -0.000033784757 -1044.23261059815 -0.000009405541 -1044.23261186856 -0.000001270418 -1044.23261200038 -0.000000131812 -1044.23261201414 -0.000000013763 -1044.23261201862 -0.000000004480 -1044.23261201914 -0.000000000523 -1044.23261201921 -0.000000000069 -1044.23261201923 -0.000000000019 -1044.23261201923 -0.000000000002 -1044.23261202 26 1.040145585909e+03 -4.475125931447e+03 1.381388455752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.09D-15 1.23D-09 XBig12= 5.00D+03 6.78D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 1.31D+03 5.56D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 1.29D+01 4.99D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 9.88D-03 1.35D-02. 62 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 3.06D-06 1.87D-04. 6 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 1.36D-10 8.55D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 1.01D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.181 18.576 147.005 -3.224 1.056 99.637 1212.876 205.311 364.809 -24.997 34.612 217.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.200S 2018-04-12T09:21:57.000+02:00 -88.24546 -18.80812 -18.74650 -18.74532 -14.03510 -14.02034 -9.97635 -9.97586 -9.95599 -9.94920 -9.93373 -9.92490 -9.92417 -9.91293 -7.83816 -5.85870 -5.85661 -5.85363 -0.98264 -0.93572 -0.86703 -0.85207 -0.83461 -0.76183 -0.69932 -0.68830 -0.66779 -0.63769 -0.57360 -0.56599 -0.55112 -0.50213 -0.50028 -0.47738 -0.43219 -0.42967 -0.42101 -0.41522 -0.40725 -0.40704 -0.40026 -0.39079 -0.37459 -0.36941 -0.36248 -0.35952 -0.33297 -0.30862 -0.30303 -0.29387 -0.24074 -0.23741 -0.22401 -0.22146 -0.21856 -0.21046 -0.17312 -0.12517 -0.04217 -0.02578 -0.01367 -0.00591 0.02244 0.03482 0.05835 0.06559 0.08843 0.09285 0.09791 0.10552 0.11413 0.13904 0.14233 0.15340 0.15537 0.16351 0.16676 0.17407 0.18510 0.21486 0.21982 0.22766 0.23584 0.24430 0.25106 0.25831 0.26950 0.27313 0.28613 0.30048 0.30690 0.34150 0.35298 0.35585 0.36081 0.37556 0.38027 0.39060 0.40346 0.40666 0.41546 0.42459 0.43737 0.44192 0.46894 0.47721 0.49149 0.49956 0.51760 0.53812 0.57039 0.58911 0.61814 0.62731 0.63466 0.65992 0.66247 0.67657 0.68962 0.70995 0.72564 0.73405 0.75419 0.76593 0.78459 0.79847 0.80962 0.84407 0.86556 0.88787 0.89676 0.91729 0.93097 0.94756 0.97522 1.00014 1.03458 1.04551 1.05906 1.06656 1.07571 1.09004 1.09845 1.12842 1.15760 1.17056 1.22633 1.32144 1.36602 1.41222 1.43727 1.47792 1.55162 1.78656 5.09123 5.10240 5.14101 7.27878 22.25297 22.50973 22.51590 22.54144 22.57283 22.63804 22.68746 22.76413 31.46612 31.51226 41.42055 41.44953 41.54771 191.49472 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 25 26 S O O O N N C C C C C C C C H H H H H H H H H H H H 0.946832 -0.314507 -0.553899 -0.568212 -0.427240 -0.658519 0.214547 -0.374151 0.220203 -0.345065 0.315210 -0.342378 -0.781158 -0.534502 0.245589 0.297663 0.227926 0.226918 0.293421 0.266103 0.258012 0.350435 0.313098 0.230524 0.254879 0.238269 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 S O O O N N C C C C C C C C 0.946832 -0.314507 -0.553899 -0.568212 -0.181650 0.005014 0.214547 -0.076488 0.220203 -0.117138 0.315210 -0.115460 0.036378 0.189170 0.00000 -2.82570837e+00 -1.66802827e+00 1.14276284e+00 3.05181021e+02 1.85762434e+01 1.47004802e+02 -3.22357952e+00 1.05616325e+00 9.96370842e+01 -5.9434 -0.0013 -0.0012 -0.0010 5.5069 9.8400 14.9036 36.7218 41.0273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2243 36.6599 41.0216 89.2788 111.8701 116.5953 140.6204 170.1622 184.1743 207.8581 223.7372 243.0037 281.3633 305.9861 311.6091 358.3776 388.5517 395.7759 422.9970 456.9573 470.2593 524.1240 528.8061 535.6820 549.7876 623.1684 706.8697 729.8791 786.4200 791.7848 800.0232 851.6443 864.6209 877.5714 915.9697 926.0118 938.4994 982.8182 997.1573 1022.4760 1119.3568 1123.3083 1153.3558 1159.2110 1180.9980 1255.2916 1275.0291 1294.5529 1351.6675 1401.3343 1411.5280 1418.2273 1440.7472 1462.0631 1466.7177 1478.9260 1525.1814 1554.7715 1601.6750 1632.4150 2975.2631 3026.5659 3069.9778 3119.3424 3133.0885 3143.7493 3176.0138 3180.7576 3193.8589 3304.6074 3543.7117 3693.8646 6.1796 4.3887 4.7774 3.7418 7.1330 4.6819 4.9541 1.2430 2.3856 2.3100 2.6318 2.8224 2.7180 6.9143 3.4951 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