Gaussian 09 GINC-KIMIK2028 CBGUSER 000285132 EM64L-G09RevD.01 27-Mar-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 216.17619999999988 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,9,8,5,7,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.1,14.1/rA:23SO1O1NN2N2N2C3C3CC3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s4;s5s6;s1s4s5;s4;s1;s9;s9;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25454.inp" -scrdir="/scratch/" chk=000285132.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 000285132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 8 10 6 8 9 7 8 7 11 12 16 17 18 13 19 14 20 15 21 15 22 23 1.4498 1.4402 1.7681 1.7299 1.3702 1.397 1.4482 1.3437 1.366 1.3115 1.4025 1.4059 1.1034 1.1032 1.107 1.3971 1.101 1.396 1.092 1.3988 1.0914 1.3997 1.0906 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 8 7 4 5 1 1 4 4 4 11 1 1 1 16 16 17 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 10 8 10 10 8 9 9 8 7 6 4 5 5 11 12 12 16 17 18 17 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 119.0877 104.8336 109.7781 106.5478 110.4806 104.9833 106.7271 122.5679 130.7001 106.8831 107.8708 111.3978 129.9626 122.9044 107.121 119.9553 118.3794 121.6578 113.4249 113.0003 114.9289 105.5066 104.62 104.3807 118.5753 121.5381 119.8823 118.6986 120.7051 120.5958 120.5086 119.3273 120.164 120.3369 119.6135 120.0496 120.2186 119.9134 119.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 2 2 2 3 3 3 8 8 8 8 9 6 6 9 9 6 6 8 8 8 7 7 4 4 4 12 12 4 4 11 11 9 9 19 19 9 9 20 20 11 11 21 21 12 12 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 8 8 8 8 9 9 9 9 7 8 8 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 4 5 4 5 16 17 18 16 17 18 16 17 18 7 7 1 5 1 5 11 12 11 12 6 1 4 5 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 -57.0275 124.4027 70.081 -108.4888 -172.7012 8.7291 -16.9809 103.0479 -137.2935 -150.2785 -30.2497 89.4089 95.2213 -144.7499 -25.0913 -0.1294 -179.4047 -178.6121 0.1315 0.5824 179.326 -136.1434 42.8747 44.7719 -136.2099 0.0044 178.7682 -0.0848 0.0798 179.7923 -0.9668 0.8071 -179.952 -179.6221 0.1014 -0.6215 179.102 -0.4749 179.4317 -179.7287 0.1779 0.0996 -179.8242 -179.6242 0.452 -0.0265 179.9499 -179.9323 0.0441 0.2182 -179.7583 -179.8583 0.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5600 LenP2D= 18807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00433 0.00706 0.01183 0.01584 0.01772 0.02054 0.02082 0.02101 0.02108 0.02113 0.02121 0.02154 0.02316 0.04314 0.06295 0.06830 0.07093 0.08304 0.09343 0.12599 0.14218 0.15479 0.15804 0.15941 0.16000 0.16003 0.16010 0.16037 0.16787 0.16897 0.21902 0.22012 0.22391 0.23560 0.24884 0.25199 0.26707 0.29449 0.33071 0.33299 0.33387 0.33636 0.34566 0.34659 0.34748 0.34791 0.35810 0.37926 0.40874 0.41704 0.42365 0.44632 0.45350 0.45790 0.45864 0.47139 0.49856 0.51322 0.53676 0.57203 0.71165 0.98377 RFO step: Lambda=-1.40036156D-07. 1 2 0.00103348 0.00000062 0.00000089 0.00000073 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 3.08610 3.07280 3.62472 3.61225 2.68915 2.59531 2.72220 2.67033 2.55365 2.54587 2.67191 2.67335 2.07321 2.07760 2.07329 2.66692 2.07305 2.66272 2.06597 2.67108 2.06854 2.67393 2.06875 2.06916 2.09995 1.88523 1.89768 1.87968 1.92191 1.74570 1.86852 2.09496 2.31970 1.84308 1.85385 1.92883 2.25337 2.09645 1.93049 2.09674 2.06299 2.12337 1.86046 1.81048 1.86079 1.97744 1.96112 1.97864 2.06918 2.11972 2.09419 2.07507 2.09192 2.11619 2.10560 2.07933 2.09822 2.10059 2.08447 2.09810 2.09239 2.09536 2.09544 -1.23045 2.00073 1.06247 -1.98954 3.07004 0.01803 -0.94910 1.14265 -3.04727 2.99923 -1.19221 0.90106 1.02401 3.11576 -1.07417 0.00202 -3.13677 -3.05999 -0.00117 0.07829 3.13711 -2.62176 0.50629 0.52350 -2.63164 0.00146 3.06724 -0.00012 -0.00215 -3.13546 0.02090 0.02016 -3.10667 -3.13948 0.00282 -0.01165 3.13065 -0.01410 3.13599 3.11295 -0.02015 -0.00309 -3.13851 3.13778 0.00237 -0.00010 -3.13914 3.13291 -0.00613 0.00888 -3.13527 -3.13894 0.00010 0.00007 0.00011 -0.00003 0.00005 -0.00002 0.00003 0.00003 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00002 -0.00007 -0.00002 0.00017 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00007 0.00008 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00004 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00008 0.00017 -0.00012 0.00000 -0.00004 0.00012 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00006 0.00003 -0.00007 0.00006 0.00002 0.00006 -0.00008 -0.00005 0.00005 -0.00002 -0.00016 0.00016 0.00000 -0.00003 0.00005 -0.00002 -0.00013 -0.00017 -0.00009 0.00017 0.00012 0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00062 -0.00045 -0.00067 -0.00049 -0.00071 -0.00054 0.00213 0.00218 0.00210 0.00218 0.00224 0.00215 0.00215 0.00220 0.00212 0.00003 -0.00010 0.00017 0.00002 0.00033 0.00017 0.00015 0.00015 -0.00002 -0.00002 0.00008 -0.00021 -0.00006 -0.00006 0.00011 0.00027 0.00012 0.00027 -0.00002 -0.00010 -0.00003 -0.00011 -0.00007 -0.00011 -0.00022 -0.00027 -0.00011 -0.00010 -0.00003 -0.00002 -0.00007 -0.00007 -0.00002 -0.00003 0.00016 0.00016 0.00015 0.00015 0.00009 0.00013 -0.00032 0.00008 -0.00006 0.00009 0.00009 0.00010 -0.00011 0.00007 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00008 0.00005 -0.00020 -0.00001 0.00033 0.00001 -0.00008 0.00007 0.00003 0.00001 -0.00005 -0.00018 0.00019 0.00000 0.00005 -0.00009 0.00003 0.00000 0.00008 0.00007 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 0.00006 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00015 -0.00003 -0.00009 -0.00027 -0.00002 -0.00020 -0.00074 -0.00077 -0.00072 -0.00074 -0.00077 -0.00072 -0.00067 -0.00070 -0.00065 -0.00007 0.00017 -0.00011 0.00006 -0.00039 -0.00022 0.00062 0.00051 0.00093 0.00082 -0.00002 0.00011 -0.00003 0.00005 -0.00026 -0.00053 -0.00015 -0.00042 0.00016 0.00021 0.00005 0.00010 0.00010 0.00013 0.00037 0.00039 0.00010 0.00013 0.00005 0.00008 0.00005 0.00009 0.00002 0.00006 -0.00015 -0.00019 -0.00018 -0.00022 0.00010 0.00010 -0.00040 0.00025 -0.00017 0.00009 0.00005 0.00022 -0.00007 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00010 0.00011 -0.00017 -0.00008 0.00039 0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00008 -0.00034 0.00035 -0.00001 0.00003 -0.00004 0.00001 -0.00014 -0.00008 -0.00002 0.00011 0.00008 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00047 -0.00048 -0.00075 -0.00076 -0.00073 -0.00073 0.00138 0.00141 0.00137 0.00144 0.00147 0.00144 0.00148 0.00150 0.00147 -0.00004 0.00007 0.00006 0.00008 -0.00007 -0.00005 0.00077 0.00066 0.00091 0.00080 0.00006 -0.00010 -0.00009 -0.00001 -0.00015 -0.00026 -0.00004 -0.00015 0.00014 0.00010 0.00003 -0.00001 0.00003 0.00002 0.00014 0.00013 -0.00001 0.00003 0.00002 0.00006 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00007 3.08620 3.07290 3.62432 3.61250 2.68898 2.59541 2.72226 2.67055 2.55358 2.54589 2.67190 2.67335 2.07323 2.07758 2.07332 2.66693 2.07303 2.66273 2.06597 2.67108 2.06854 2.67393 2.06875 2.06916 2.09989 1.88513 1.89779 1.87951 1.92183 1.74609 1.86855 2.09493 2.31970 1.84307 1.85392 1.92875 2.25303 2.09679 1.93048 2.09677 2.06295 2.12338 1.86032 1.81040 1.86077 1.97755 1.96120 1.97866 2.06917 2.11970 2.09423 2.07508 2.09193 2.11618 2.10561 2.07933 2.09821 2.10058 2.08449 2.09810 2.09239 2.09536 2.09543 -1.23092 2.00025 1.06172 -1.99030 3.06931 0.01729 -0.94772 1.14406 -3.04590 3.00068 -1.19074 0.90249 1.02549 3.11726 -1.07269 0.00198 -3.13670 -3.05993 -0.00109 0.07822 3.13706 -2.62099 0.50695 0.52441 -2.63084 0.00152 3.06714 -0.00020 -0.00216 -3.13561 0.02063 0.02012 -3.10682 -3.13934 0.00292 -0.01163 3.13064 -0.01406 3.13600 3.11310 -0.02002 -0.00310 -3.13848 3.13781 0.00243 -0.00012 -3.13913 3.13290 -0.00610 0.00888 -3.13530 -3.13897 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000027 0.004963 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.548515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 4 4 5 5 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 8 10 6 8 9 7 8 7 11 12 16 17 18 13 19 14 20 15 21 15 22 23 1.6331 1.6261 1.9181 1.9115 1.423 1.3734 1.4405 1.4131 1.3513 1.3472 1.4139 1.4147 1.0971 1.0994 1.0971 1.4113 1.097 1.4091 1.0933 1.4135 1.0946 1.415 1.0947 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 6 8 7 4 5 1 1 4 4 4 11 1 1 1 16 16 17 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 10 8 10 10 8 9 9 8 7 6 4 5 5 11 12 12 16 17 18 17 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 120.3185 108.0157 108.7293 107.6977 110.1175 100.0213 107.0583 120.0322 132.9092 105.6009 106.218 110.5138 129.1088 120.1175 110.6089 120.1346 118.2007 121.6599 106.5965 103.7328 106.6156 113.2991 112.3639 113.3677 118.5553 121.4509 119.9884 118.893 119.8583 121.2486 120.6423 119.1369 120.2191 120.3552 119.4315 120.2124 119.8849 120.0554 120.0596 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 2 2 2 3 3 3 8 8 8 8 9 6 6 9 9 6 6 8 8 8 7 7 4 4 4 12 12 4 4 11 11 9 9 19 19 9 9 20 20 11 11 21 21 12 12 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 8 8 8 8 9 9 9 9 7 8 8 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 4 5 4 5 16 17 18 16 17 18 16 17 18 7 7 1 5 1 5 11 12 11 12 6 1 4 5 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 -70.4994 114.6333 60.8752 -113.9921 175.9003 1.033 -54.3793 65.469 -174.5958 171.8433 -68.3084 51.6268 58.6713 178.5197 -61.5452 0.1156 -179.7236 -175.3244 -0.0668 4.4855 179.7431 -150.2158 29.0081 29.9941 -150.782 0.0837 175.74 -0.0068 -0.123 -179.6486 1.1973 1.155 -177.9991 -179.879 0.1614 -0.6676 179.3729 -0.8077 179.6787 178.3591 -1.1544 -0.1772 -179.8234 179.7818 0.1356 -0.0058 -179.8597 179.5025 -0.3514 0.5085 -179.6375 -179.848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.17619999999988 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8.543642 3.932557 2.167909 3.441698 1.094737 2.181651 8.839286 9.218771 8.576069 5.029270 2.514192 4.349320 0.000000 6.705091 6.510184 6.388984 5.343022 7.548232 6.167202 7.411965 6.367593 3.902666 8.600354 3.444211 3.440844 2.178784 2.180191 1.094952 8.933256 9.039680 8.899964 4.346602 4.354049 2.512805 2.514326 0.000000 0.8587232 0.4213031 0.3130567 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= 171 171 171 171 172 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5563 LenP2D= 18562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.47D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1075.37291981209 -1074.58639739087 0.786522421217 -1075.67677614016 -1.090378749284 -1075.79360052862 -0.116824388458 -1075.88405479859 -0.090454269975 -1075.90159642733 -0.017541628734 -1075.90289836779 -0.001301940464 -1075.90331721236 -0.000418844569 -1075.90334847121 -0.000031258846 -1075.90335088874 -0.000002417532 -1075.90326596167 0.000084927070 -1075.90326564273 0.000000318933 -1075.90326618635 -0.000000543619 -1075.90326620247 -0.000000016119 -1075.90326623009 -0.000000027623 -1075.90326623128 -0.000000001186 -1075.90326623137 -0.000000000087 -1075.90326623139 -0.000000000024 -1075.90326623137 0.000000000018 -1075.90326623 19 1.073777721462e+03 -4.781397811625e+03 1.504351701496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84828062e-01 7.51362241e-01 -1.55944069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.075342649 -0.086039543 -0.022269673 -0.058127477 0.098852241 -0.151139045 -0.071342404 0.044560268 0.183360093 0.010964159 0.035997196 0.006187218 0.017641053 0.039530714 0.007566520 -0.040829714 -0.025981380 -0.008395265 0.015721405 -0.040208679 -0.002191636 -0.007051775 -0.058418281 -0.012199443 0.007803954 -0.007978483 0.001631665 0.094613048 -0.003466169 -0.000137537 0.012292911 0.006008023 -0.007764949 0.005143689 -0.008490594 0.003115231 -0.002275367 0.008422402 -0.004629920 -0.007865377 -0.005247553 0.004452206 -0.010750190 0.005062911 -0.000860670 -0.010478238 -0.000610322 -0.002871731 -0.012861838 0.003050588 0.002297053 -0.011356149 -0.002133274 0.000233510 -0.003197525 -0.003504145 0.003331693 0.001756540 -0.000825106 0.000406166 -0.000182718 0.001693073 -0.001324840 -0.001938447 -0.001465637 0.001384661 -0.003022190 0.001191752 -0.000181309 0.183360093 0.040258408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.99083608542 -1075.99086473553 -0.000028650103 -1075.99085217523 0.000012560295 -1075.99086593124 -0.000013756011 -1075.99086650226 -0.000000571019 -1075.99086658557 -0.000000083310 -1075.99086660256 -0.000000016985 -1075.99086660276 -0.000000000205 -1075.99086660289 -0.000000000128 -1075.99086660290 -0.000000000014 -1075.99086660289 0.000000000007 -1075.99086660 11 1.071999500221e+03 -4.701995462692e+03 1.466135585081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.331673 -18.791650 -18.790900 -14.143341 -14.105105 -14.093671 -14.072202 -10.031269 -9.988957 -9.973011 -9.937720 -9.935348 -9.934010 -9.932950 -9.932495 -7.923211 -5.942550 -5.941963 -5.940142 -1.078584 -0.999767 -0.914503 -0.905055 -0.857183 -0.805027 -0.748160 -0.721519 -0.707371 -0.660356 -0.641444 -0.619712 -0.573398 -0.562939 -0.527182 -0.493469 -0.475656 -0.468884 -0.451068 -0.447925 -0.429593 -0.423481 -0.416004 -0.406666 -0.402104 -0.368094 -0.356540 -0.345878 -0.334238 -0.322125 -0.312435 -0.287235 -0.276364 -0.275302 -0.265635 -0.265249 -0.260670 -0.253420 -0.246993 -0.118587 -0.111556 -0.080432 -0.067290 -0.064629 -0.054452 -0.048382 0.013103 0.056675 0.067030 0.069202 0.086635 0.113143 0.114132 0.123781 0.130487 0.132478 0.135644 0.152148 0.159218 0.163004 0.197252 0.204850 0.206683 0.210662 0.220983 0.238931 0.249402 0.252501 0.269084 0.274156 0.288268 0.301990 0.307878 0.329379 0.333000 0.339445 0.352348 0.360568 0.364412 0.373920 0.385172 0.388825 0.398868 0.413322 0.420470 0.441656 0.443070 0.448779 0.455368 0.463840 0.482957 0.505782 0.518602 0.526591 0.548480 0.559159 0.588700 0.595212 0.601165 0.609278 0.614527 0.625901 0.640794 0.662450 0.687637 0.695387 0.715340 0.725128 0.748671 0.759570 0.781524 0.815751 0.834813 0.861872 0.887899 0.903631 0.923286 0.935768 0.959499 0.980480 1.024865 1.038559 1.042759 1.067050 1.108678 1.121334 1.171983 1.192697 1.249528 1.273865 1.316966 1.349936 1.382796 1.402232 1.458051 1.512272 5.034977 5.047318 5.115325 7.343241 22.251900 22.382363 22.494844 22.509275 22.531307 22.602462 22.649913 22.747111 31.276973 31.411482 31.441687 31.464785 41.375361 41.406541 191.587905 121.098177 29.119249 29.119277 22.043687 22.047006 22.047201 22.046020 15.952775 15.956369 15.953614 15.954504 15.954087 15.955847 15.955939 15.955875 18.406648 17.469942 17.474392 17.475954 1.898637 2.599720 2.135653 2.855356 2.226774 1.593854 2.048366 1.765449 1.619814 1.986525 1.941575 1.876985 1.673794 1.972954 1.456588 1.783557 1.385560 1.364537 2.000540 1.616172 1.408493 1.278899 1.318976 1.914997 1.311855 1.193403 1.774263 1.516701 1.407138 1.485905 1.661060 2.241411 2.199476 2.117211 2.198659 2.196588 2.342298 1.222458 1.420986 2.297630 3.004706 2.280678 2.404910 2.056838 1.806150 2.377579 2.856698 2.437485 1.886594 1.322133 2.133378 1.230785 1.891180 1.698169 1.362330 1.473675 1.482466 1.759653 1.820823 1.956136 1.313771 1.579483 1.246003 1.472939 1.483156 1.356779 1.702356 1.429181 1.435973 1.396434 1.761442 2.153882 1.471834 1.584555 1.902622 1.697863 1.876550 1.622332 1.703547 1.993421 1.898533 2.173476 1.831427 2.285904 2.021087 2.356481 2.241359 2.190812 2.325314 2.180161 2.161856 2.379206 2.083935 2.217258 2.244617 2.191394 2.100233 3.114891 1.933686 2.566811 2.161741 2.011315 2.219060 2.293741 2.729785 2.507288 2.394470 2.559243 2.463884 2.611525 2.787651 2.549341 2.442876 2.857735 2.876061 2.906751 2.872095 2.895222 2.889336 2.914981 2.866768 2.752771 2.889256 2.833800 2.639662 3.613159 2.683288 3.057754 3.342259 3.214054 3.958232 3.889899 3.816210 4.364601 3.661004 3.842240 13.845887 13.875822 13.821884 29.761407 57.409879 57.403392 57.394953 57.408542 57.405748 57.392864 57.396514 57.382132 80.109993 80.061360 80.078097 80.040429 105.858605 105.855999 495.388646 1.071999500221D+03 PT2838.600S 2018-03-27T13:51:26.000+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 S O O N N N N C C C C C C C C H H H H H H H H 1.176098 -0.596906 -0.550994 -0.275603 -0.096759 -0.014722 -0.077785 -0.078920 0.484470 -0.829583 -0.361917 -0.369205 -0.213356 -0.200037 -0.231616 0.294401 0.299966 0.325724 0.319797 0.269840 0.244087 0.242014 0.241007 0.00000 -14.09367 -14.07220 -10.03127 -9.98896 -9.97301 -9.93772 -9.93535 -9.93401 -9.93295 -9.93249 -7.92321 -5.94255 -5.94196 -5.94014 -1.07858 -0.99977 -0.91450 -0.90505 -0.85718 -0.80503 -0.74816 -0.72152 -0.70737 -0.66036 -0.64144 -0.61971 -0.57340 -0.56294 -0.52718 -0.49347 -0.47566 -0.46888 -0.45107 -0.44793 -0.42959 -0.42348 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22737 0.97777 1.00523 1.13795 0.60721 1.79856 1.79539 1.79711 0.20924 0.20994 0.20784 0.71665 0.67335 0.71357 0.50484 0.45810 0.27708 1.13288 0.85891 0.97818 1.02642 1.23371 1.12048 0.90152 0.50641 0.44824 0.32904 1.13291 0.85887 0.98188 1.02534 1.17174 1.18000 0.89716 0.46940 0.47433 0.32260 1.15937 0.83074 0.84880 0.74456 1.00891 0.93519 1.08962 0.14938 0.08477 0.40482 1.16012 0.82987 0.91505 0.82354 1.12176 0.82372 0.87338 0.28258 -0.02704 0.30148 1.16047 0.82952 0.95170 0.86902 0.98285 0.84264 0.88786 0.09810 0.11208 0.27734 1.16044 0.82958 0.95184 0.85795 0.85512 1.01724 0.84969 0.06488 0.21526 0.27715 1.17441 0.81414 0.77643 0.43986 0.82496 0.86992 0.85943 0.09624 -0.05008 0.20829 1.17435 0.81415 0.76575 0.30176 0.79070 0.92563 0.86960 -0.09604 -0.13735 0.12124 1.17434 0.81417 0.74246 0.79018 0.70876 0.98411 0.98558 0.08896 0.19647 0.21324 1.17437 0.81404 0.75506 0.56468 0.95400 0.88272 0.78525 0.14108 0.08424 0.20222 1.17437 0.81408 0.75558 0.55079 0.90858 0.92118 0.78925 0.04972 0.17630 0.21554 1.17442 0.81414 0.75815 0.53312 0.90621 0.91554 0.78176 -0.03267 0.15251 0.20988 1.17442 0.81415 0.75701 0.53053 0.92740 0.89623 0.78104 0.07367 0.04022 0.20802 1.17443 0.81416 0.75873 0.53589 0.94073 0.88754 0.76981 0.12481 0.03502 0.18980 0.49858 0.20630 0.49962 0.22119 0.49875 0.20769 0.50353 0.20063 0.51000 0.21381 0.51384 0.24397 0.51430 0.24597 0.51448 0.24635 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 S O O N N N N C C C C C C C C H H H H H H H H 0.941764 -0.535802 -0.514233 -0.256158 -0.104473 -0.011585 -0.079146 -0.013610 0.470220 -0.698262 -0.357658 -0.355380 -0.213052 -0.202695 -0.230915 0.295125 0.279189 0.293565 0.295842 0.276186 0.242192 0.239725 0.239163 0.00000 -3.77222637e-01 4.35132407e-01 5.19407316e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9588 1.1060 0.1320 1.4697 -70.0489 -108.4417 -101.0052 8.4115 3.0256 -3.5266 23.1164 -15.2764 -7.8400 8.4115 3.0256 -3.5266 -42.6578 -37.8916 -51.0759 -42.0610 29.1464 4.0730 -10.5662 -33.8900 -15.0164 18.9439 -2473.8999 -1502.4411 -363.2632 17.1977 -105.4032 -92.6157 -24.4269 -144.3067 -32.9160 -684.8446 -563.0611 -310.9880 -3.2057 -28.5247 -60.2879 0 -1075.9908666 3.707E-9 3.33E-5 17.1864673,-11.3576287,-5.8288386,6.2537744,2.2494567,-2.6219122 C01 [X(C8H8N4O2S1)] -0.3772226 0.4351324 0.0519407 @ 0.000065808 -0.000122788 -0.000059600 -0.000031007 0.000021902 -0.000060667 -0.000065425 0.000011579 0.000093863 0.000000174 -0.000028496 -0.000027581 -0.000063030 0.000019569 -0.000009993 -0.000015693 0.000041111 -0.000002583 0.000015753 -0.000052677 -0.000009022 0.000067295 0.000046510 0.000038701 -0.000034513 0.000021047 0.000003856 0.000071631 0.000080852 0.000020101 -0.000001675 -0.000000709 -0.000010796 0.000017250 -0.000001335 0.000003931 -0.000001728 -0.000002174 0.000004964 -0.000008484 -0.000004424 -0.000005841 0.000005809 0.000000951 0.000008726 -0.000006798 -0.000006374 -0.000019576 -0.000008653 -0.000012897 0.000005285 -0.000000468 -0.000019161 0.000013468 0.000002619 0.000001677 0.000011629 -0.000005458 0.000000341 -0.000003188 -0.000001931 0.000000747 0.000002199 -0.000000342 0.000004709 0.000002493 -0.000001135 0.000000040 -0.000000370 216.17619999999988 AuxInfo=1/0/N:10,15,13,14,11,12,9,8,5,7,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.1,14.1/rA:23SO1O1NN2N2N2C3C3CC3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s4;s5s6;s1s4s5;s4;s1;s9;s9;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285132 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.17619999999988 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,9,8,5,7,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.1,14.1/rA:23SO1O1NN2N2N2C3C3CC3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s4;s5s6;s1s4s5;s4;s1;s9;s9;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5329.inp" -scrdir="/scratch/" chk=000285132-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 000285132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000180 0.000048 0.022486 0.005383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.8695339193 174 404 174 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 216.17619999999988 AuxInfo=1/0/N:10,15,13,14,11,12,9,8,5,7,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.1,14.1/rA:23SO1O1NN2N2N2C3C3CC3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s4;s5s6;s1s4s5;s4;s1;s9;s9;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633092 0.000000 1.626054 2.827024 0.000000 2.981402 3.641914 3.560705 0.000000 2.847189 3.861259 3.845741 2.240260 0.000000 4.136028 4.866822 4.764266 1.423038 2.268486 0.000000 4.045458 4.937253 4.864994 2.216057 1.413079 1.347214 0.000000 1.918118 2.878154 2.866972 1.373379 1.351332 2.248960 2.202266 0.000000 3.591664 3.918759 3.817048 1.440528 3.659216 2.480339 3.578693 2.579771 0.000000 1.911520 2.885416 2.904496 4.289143 3.014579 5.046244 4.425815 2.934134 5.258143 0.000000 3.448646 3.258850 3.686617 2.473730 4.415754 3.717848 4.653967 3.145833 1.413914 5.297154 0.000000 4.888814 5.317250 4.851738 2.449997 4.615774 2.888791 4.176502 3.744583 1.414678 6.502160 2.469862 0.000000 4.681917 4.344193 4.635409 3.752739 5.801505 4.870494 5.938753 4.534123 2.428683 6.576502 1.411276 2.831373 0.000000 5.818712 6.032179 5.604965 3.738106 5.954000 4.275886 5.574768 4.965902 2.431670 7.574845 2.837823 1.409051 2.448094 0.000000 5.736170 5.633422 5.513855 4.248088 6.455626 5.099928 6.327592 5.288478 2.807721 7.610105 2.454181 2.450053 1.413472 1.414985 0.000000 2.460796 3.026838 3.790298 4.370267 2.841032 4.958866 4.207989 3.025689 5.452412 1.097093 5.520483 6.731722 6.858700 7.858977 7.917743 0.000000 2.420833 3.071529 3.119156 5.183304 4.101667 6.061954 5.511173 3.875965 5.990745 1.099420 5.823796 7.262789 6.996163 8.225523 8.112125 1.834800 0.000000 2.461098 3.780910 3.032679 4.365558 2.871959 4.940788 4.201942 3.054396 5.438467 1.097137 5.713781 6.537629 7.000417 7.684753 7.888558 1.822987 1.835559 0.000000 2.798799 2.240663 3.346601 2.727260 4.210463 4.054240 4.730992 2.928771 2.195720 4.604064 1.097009 3.467663 2.177790 3.934570 3.445883 4.775399 5.036654 5.191581 0.000000 5.364559 6.001223 5.336853 2.659201 4.542961 2.567910 3.833328 3.954172 2.176357 6.778025 3.453308 1.093265 3.924495 2.186068 3.448150 6.976235 7.631400 6.660577 4.362998 0.000000 5.044006 4.417779 4.999649 4.635899 6.535159 5.826294 6.814265 5.231366 3.419978 6.921464 2.166618 3.925990 1.094624 3.441865 2.180267 7.209638 7.194400 7.464133 2.492639 5.019088 0.000000 6.829204 7.115693 6.527428 4.615368 6.774836 4.929123 6.245131 5.886874 3.424131 8.543641 3.932557 2.167908 3.441697 1.094736 2.181650 8.839285 9.218771 8.576068 5.029270 2.514191 4.349320 0.000000 6.705090 6.510184 6.388984 5.343022 7.548231 6.167202 7.411965 6.367593 3.902666 8.600354 3.444211 3.440844 2.178784 2.180191 1.094952 8.933255 9.039680 8.899964 4.346602 4.354049 2.512805 2.514326 0.000000 C8H8N4O2S 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 0 216.17619999999988 AuxInfo=1/0/N:10,15,13,14,11,12,9,8,5,7,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.1,14.1/rA:23SO1O1NN2N2N2C3C3CC3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s4;s5s6;s1s4s5;s4;s1;s9;s9;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8587233 0.4213030 0.3130567 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= 6105 NPrTT= 31214 LenC2= 5563 LenP2D= 18562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.47D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1075.39898462685 -1073.55576408057 1.843220546272 -1073.66136140007 -0.105597319501 -1074.77892811776 -1.117566717687 -1075.87101950942 -1.092091391656 -1075.93363479940 -0.062615289983 -1075.97152121943 -0.037886420033 -1075.98318927569 -0.011668056258 -1075.98993564671 -0.006746371017 -1075.99070254665 -0.000766899940 -1075.99075466337 -0.000052116724 -1075.99076750141 -0.000012838041 -1075.99077075559 -0.000003254172 -1075.99080822420 -0.000037468611 -1075.99080637691 0.000001847288 -1075.99080864767 -0.000002270757 -1075.99080858525 0.000000062417 -1075.99080870581 -0.000000120564 -1075.99080871662 -0.000000010805 -1075.99080871679 -0.000000000168 -1075.99080871689 -0.000000000105 -1075.99080871686 0.000000000029 -1075.99080872 22 1.071999755427e+03 -4.701995882468e+03 1.466135784405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 4.05D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.27D+02 5.04D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 1.09D+00 1.93D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 9.21D-04 3.68D-03. 61 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 4.15D-07 1.16D-04. 11 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 6.01D-11 8.75D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 7.73D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.065 -11.955 152.489 8.177 8.457 86.811 361.145 -39.644 356.429 31.155 29.515 216.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1117.100S 2018-03-27T13:56:11.000+02:00 -88.33166 -18.79163 -18.79089 -14.14335 -14.10510 -14.09367 -14.07220 -10.03126 -9.98897 -9.97302 -9.93772 -9.93534 -9.93401 -9.93295 -9.93249 -7.92320 -5.94254 -5.94195 -5.94013 -1.07858 -0.99976 -0.91450 -0.90505 -0.85718 -0.80502 -0.74816 -0.72152 -0.70737 -0.66036 -0.64145 -0.61971 -0.57340 -0.56294 -0.52718 -0.49347 -0.47566 -0.46888 -0.45106 -0.44792 -0.42959 -0.42348 -0.41601 -0.40666 -0.40211 -0.36810 -0.35654 -0.34588 -0.33424 -0.32213 -0.31243 -0.28723 -0.27635 -0.27530 -0.26563 -0.26525 -0.26066 -0.25342 -0.24700 -0.11858 -0.11155 -0.08043 -0.06729 -0.06463 -0.05445 -0.04836 0.01311 0.05667 0.06703 0.06920 0.08663 0.11315 0.11413 0.12378 0.13048 0.13248 0.13564 0.15214 0.15922 0.16300 0.19726 0.20485 0.20669 0.21065 0.22099 0.23890 0.24940 0.25248 0.26906 0.27415 0.28828 0.30199 0.30794 0.32937 0.33298 0.33946 0.35235 0.36058 0.36440 0.37392 0.38519 0.38880 0.39887 0.41331 0.42047 0.44167 0.44308 0.44876 0.45536 0.46384 0.48299 0.50579 0.51860 0.52661 0.54850 0.55915 0.58871 0.59521 0.60115 0.60928 0.61449 0.62592 0.64088 0.66244 0.68764 0.69537 0.71536 0.72515 0.74866 0.75965 0.78152 0.81575 0.83483 0.86187 0.88789 0.90366 0.92328 0.93575 0.95951 0.98043 1.02487 1.03857 1.04279 1.06707 1.10866 1.12132 1.17199 1.19269 1.24953 1.27384 1.31697 1.34991 1.38280 1.40220 1.45807 1.51227 5.03499 5.04730 5.11536 7.34325 22.25190 22.38237 22.49484 22.50927 22.53131 22.60246 22.64991 22.74711 31.27697 31.41148 31.44169 31.46479 41.37537 41.40655 191.58792 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 S O O N N N N C C C C C C C C H H H H H H H H 0.942018 -0.535907 -0.514346 -0.256043 -0.104478 -0.011563 -0.079192 -0.013636 0.470132 -0.698313 -0.357652 -0.355370 -0.213132 -0.202675 -0.230879 0.295129 0.279204 0.293566 0.295833 0.276214 0.242233 0.239727 0.239131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N N C C C C C C C C 0.942018 -0.535907 -0.514346 -0.256043 -0.104478 -0.011563 -0.079192 -0.013636 0.470132 0.169586 -0.061819 -0.079156 0.029101 0.037052 0.008252 0.00000 2.95541885e-01 -4.87527885e-01 9.64465006e-02 1.94064843e+02 -1.19552102e+01 1.52489196e+02 8.17664048e+00 8.45734591e+00 8.68114395e+01 -11.5720 -8.6475 -0.7375 -0.0019 -0.0013 0.0011 30.8821 50.3691 87.8579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5781 50.3165 87.8560 102.7489 123.1489 140.5547 153.7554 202.3333 222.0707 233.9168 277.4829 321.7854 334.2010 365.0869 393.7139 408.0116 457.0285 519.0014 571.8913 609.8121 660.6978 671.5652 680.2714 696.5869 771.3558 799.4183 856.0311 871.3119 893.1189 898.4184 944.1720 969.6648 982.8632 989.4485 990.7759 997.5572 1007.8765 1023.8558 1033.9534 1095.7201 1116.7328 1177.7689 1184.0057 1203.6308 1272.7761 1313.7840 1340.5594 1377.1927 1388.9515 1403.9384 1408.6799 1452.5309 1487.3923 1599.1354 1606.8853 3039.2919 3116.6413 3142.4895 3156.2749 3170.8089 3182.7322 3189.6577 3202.2300 5.5504 4.7203 6.3230 9.0033 4.5677 1.1357 5.5624 3.9509 6.0276 8.4875 6.3765 8.2471 7.6517 7.9990 9.0718 2.9593 6.9758 3.9432 9.3942 6.5092 12.2155 9.8603 6.9004 2.2405 1.5873 12.4412 1.2817 10.4617 10.6424 3.6087 1.3933 4.7370 3.2392 2.9677 1.5928 2.6593 1.3294 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