Gaussian 09 GINC-KIMIK2022 CBGUSER 000058712 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.31139999999988 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29543.inp" -scrdir="/scratch/" chk=000058712.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 15 7 13 8 14 9 15 10 11 10 12 11 12 16 17 18 1.5941 1.5941 1.5942 1.3987 1.1803 1.3986 1.1803 1.3986 1.1803 1.3947 1.3948 1.395 1.3949 1.3949 1.395 1.088 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 8 9 4 4 10 5 5 10 6 6 11 7 7 8 7 7 9 8 8 9 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 10 11 11 10 12 12 11 12 12 8 16 16 9 17 17 9 18 18 113.2736 113.2744 113.2856 120.0149 119.9926 119.9924 119.9948 120.0082 119.997 120.0191 119.9854 119.9955 120.0085 120.0009 119.9898 120.0114 119.9957 119.9923 119.9951 119.9944 120.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 1 2 3 1 2 3 13 14 15 13 14 15 4 5 6 4 5 6 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 180.8592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.8823 180.8492 179.4232 180.5336 179.4287 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 13 13 14 14 15 15 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 6 6 12 12 6 6 11 11 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 8 8 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 10 11 10 12 11 12 8 16 8 16 9 17 9 17 7 16 7 16 9 18 9 18 7 17 7 17 8 18 8 18 89.9934 -90.106 -90.0033 90.044 89.9897 -89.9487 179.9006 0.2108 0.0 -179.6898 -179.9053 -0.1755 -0.0047 179.725 -179.9479 -0.2582 0.0047 179.6945 179.9479 0.2248 -0.0047 -179.7278 -179.9336 0.3366 0.0047 -179.725 179.9384 -0.3385 0.0 179.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 5886 NPrTT= 29241 LenC2= 5040 LenP2D= 16468. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 180 RedAO= T EigKep= 5.47D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01710 0.01710 0.01711 0.01978 0.02081 0.02081 0.02156 0.02156 0.02157 0.02157 0.02164 0.02177 0.02478 0.04599 0.04599 0.04603 0.05524 0.12018 0.12391 0.15999 0.16000 0.16000 0.22642 0.23492 0.23495 0.24998 0.25000 0.25002 0.25163 0.25338 0.35042 0.35044 0.35264 0.42093 0.42528 0.42569 0.45847 0.45850 0.46473 0.46488 0.46495 0.48487 0.52363 0.52371 0.53013 1.05413 1.15392 1.15395 RFO step: Lambda=-1.70152492D-06. 1 2 0.00027107 0.00000002 0.00067475 0.00067475 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.07068 3.07065 3.07067 2.60338 2.28327 2.60338 2.28327 2.60343 2.28326 2.68126 2.68126 2.68140 2.68134 2.68142 2.68140 2.06490 2.06490 2.06488 3.14102 3.14037 3.14028 2.08740 2.08751 2.10827 2.08679 2.08789 2.10850 2.08692 2.08753 2.10874 2.08055 2.10129 2.10135 2.08030 2.10151 2.10138 2.08001 2.10164 2.10153 3.14307 3.13884 3.14210 3.14457 3.13819 3.14483 1.56534 -1.57587 -1.56807 1.57316 1.56501 -1.57610 -3.14103 0.00068 0.00018 -3.14130 3.14109 -0.00069 -0.00012 3.14129 3.14095 -0.00077 -0.00029 3.14119 -3.14089 0.00093 0.00034 -3.14102 -3.14093 0.00085 0.00017 -3.14123 3.14082 -0.00100 -0.00028 3.14108 0.00022 0.00022 0.00022 -0.00036 -0.00006 -0.00035 -0.00006 -0.00035 -0.00005 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 -0.00012 -0.00012 -0.00012 0.00006 0.00009 0.00009 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00019 0.00022 -0.00016 -0.00012 0.00015 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00022 0.00022 0.00022 -0.00043 0.00001 -0.00043 0.00001 -0.00044 0.00001 0.00012 0.00011 0.00011 0.00010 0.00010 0.00009 -0.00014 -0.00014 -0.00014 -0.00203 -0.00203 -0.00204 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00049 0.00195 -0.00030 -0.00194 0.00210 -0.00217 -0.00003 -0.00007 -0.00002 0.00004 -0.00002 -0.00005 -0.00019 -0.00023 -0.00015 -0.00018 0.00018 0.00024 0.00014 0.00020 0.00024 0.00027 0.00017 0.00021 -0.00025 -0.00030 -0.00019 -0.00024 -0.00018 -0.00024 -0.00016 -0.00021 0.00021 0.00026 0.00018 0.00023 0.00028 0.00027 0.00028 -0.00043 -0.00013 -0.00041 -0.00013 -0.00041 -0.00012 0.00024 0.00023 0.00023 0.00022 0.00021 0.00022 -0.00020 -0.00020 -0.00020 0.00363 0.00373 0.00376 0.00000 -0.00005 0.00005 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00118 -0.00031 -0.00124 -0.00048 0.00086 -0.00073 0.00011 -0.00003 -0.00002 0.00007 0.00020 -0.00016 -0.00023 -0.00025 -0.00008 -0.00010 0.00016 0.00022 0.00002 0.00008 0.00024 0.00026 0.00015 0.00016 -0.00023 -0.00032 -0.00014 -0.00023 -0.00038 -0.00043 -0.00001 -0.00007 0.00044 0.00052 0.00007 0.00016 0.00005 0.00005 0.00005 -0.00008 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00012 0.00013 0.00013 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00017 -0.00014 -0.00024 0.00029 -0.00028 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00003 0.00005 0.00005 0.00003 0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00005 -0.00006 -0.00002 -0.00003 0.00006 0.00007 0.00002 0.00004 3.07073 3.07069 3.07072 2.60330 2.28326 2.60330 2.28326 2.60335 2.28325 2.68129 2.68129 2.68143 2.68137 2.68145 2.68143 2.06487 2.06487 2.06485 3.14114 3.14050 3.14042 2.08740 2.08750 2.10828 2.08679 2.08789 2.10850 2.08693 2.08752 2.10873 2.08055 2.10129 2.10135 2.08029 2.10151 2.10138 2.08001 2.10164 2.10153 3.14292 3.13901 3.14196 3.14433 3.13848 3.14455 1.56535 -1.57588 -1.56808 1.57317 1.56502 -1.57613 -3.14107 0.00063 0.00015 -3.14132 3.14112 -0.00065 -0.00011 3.14131 3.14099 -0.00072 -0.00025 3.14122 -3.14094 0.00087 0.00031 -3.14107 -3.14098 0.00078 0.00016 -3.14126 3.14088 -0.00093 -0.00026 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000107 0.001163 0.000271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.747366e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 15 7 13 8 14 9 15 10 11 10 12 11 12 16 17 18 1.6249 1.6249 1.6249 1.3777 1.2083 1.3777 1.2083 1.3777 1.2082 1.4189 1.4189 1.4189 1.4189 1.4189 1.4189 1.0927 1.0927 1.0927 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 8 9 4 4 10 5 5 10 6 6 11 7 7 8 7 7 9 8 8 9 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 10 11 11 10 12 12 11 12 12 8 16 16 9 17 17 9 18 18 179.9671 179.9299 179.9249 119.5994 119.6054 120.7953 119.5642 119.6276 120.8082 119.572 119.6064 120.8216 119.2069 120.3949 120.3983 119.1922 120.4077 120.4001 119.1759 120.4151 120.4091 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 1 2 3 1 2 13 14 15 13 14 4 5 6 4 5 2 1 1 2 1 -1 -1 -1 -2 -2 180.0849 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 179.8426 180.0291 180.1706 179.805 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 13 13 14 14 15 15 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 6 6 12 12 6 6 11 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 7 7 8 8 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 10 11 10 12 11 12 8 16 8 16 9 17 9 17 7 16 7 16 9 18 9 18 7 17 7 17 8 18 8 89.6876 -90.2907 -89.844 90.1356 89.6684 -90.3041 -179.9679 0.0389 0.0101 -179.9831 179.9711 -0.0395 -0.0069 179.9825 179.963 -0.0439 -0.0164 179.9768 -179.96 0.0533 0.0194 -179.9674 -179.9621 0.0484 0.01 -179.9794 179.956 -0.0572 -0.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.31139999999988 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.786068 0.000000 6.785802 6.782570 0.000000 2.774274 6.366744 6.365273 0.000000 6.366152 2.774313 6.364631 4.838584 0.000000 6.367453 6.365582 2.774340 4.838602 4.838533 0.000000 3.576701 5.402455 5.401316 1.398652 3.694003 3.694230 0.000000 5.402786 3.576699 5.400994 3.694227 1.398626 3.694000 2.416057 0.000000 5.403938 5.402785 3.576831 3.694056 3.694199 1.398615 2.416094 2.416070 0.000000 4.272434 4.272815 5.884775 2.419338 2.419248 4.188346 1.394749 1.394954 2.789731 0.000000 4.274017 5.886609 4.272653 2.419152 4.188295 2.419452 1.394846 2.789669 1.394858 2.415768 0.000000 5.887675 4.273087 4.272185 4.188563 2.419394 2.419140 2.789912 1.394934 1.394972 2.416077 2.416008 0.000000 1.594109 6.393059 6.391790 1.180275 5.359094 5.359499 2.157268 4.277961 4.278333 3.033350 3.033985 4.780447 0.000000 6.392443 1.594142 6.390303 5.359148 1.180281 5.358797 4.277524 2.157261 4.277964 3.033314 4.779773 3.033778 5.647752 0.000000 6.393450 6.390609 1.594177 5.358729 5.358100 1.180271 4.277241 4.276787 2.157380 4.778892 3.033583 3.032925 5.647718 5.646323 0.000000 4.269549 4.270469 6.884166 2.652077 2.651678 5.276353 2.155609 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22729 0.97828 1.00744 1.10329 0.81298 1.79827 1.80577 1.79150 0.21127 0.20966 0.21300 0.69092 0.79336 0.59969 0.63990 0.82946 0.33520 0.74108 1.22729 0.97828 1.00744 1.10327 0.81304 1.80379 1.80024 1.79150 0.21008 0.21085 0.21300 0.76640 0.71792 0.59964 0.77956 0.69003 0.33511 0.74108 1.22729 0.97828 1.00744 1.10327 0.81304 1.80399 1.80005 1.79149 0.21004 0.21089 0.21300 0.76911 0.71532 0.59951 0.78466 0.68533 0.33475 1.15944 0.83060 0.87047 0.67715 0.95945 1.02993 1.05631 -0.03361 0.27137 0.07229 1.15944 0.83060 0.87045 0.67714 1.01145 0.97799 1.05631 0.19125 0.04666 0.07205 1.15944 0.83061 0.87040 0.67706 1.01324 0.97634 1.05629 0.19910 0.03926 0.07138 1.17432 0.81398 0.76425 0.34392 0.81325 0.96978 0.82215 -0.20920 -0.18353 0.21253 1.17432 0.81398 0.76425 0.34409 0.92858 0.85435 0.82211 -0.19023 -0.20241 0.21256 1.17432 0.81398 0.76426 0.34394 0.93265 0.85028 0.82214 -0.18990 -0.20269 0.21259 1.17426 0.81399 0.74512 0.56970 0.91185 0.93848 0.81286 0.14782 0.21611 0.23494 1.17426 0.81399 0.74511 0.56971 0.91317 0.93716 0.81286 0.15127 0.21277 0.23494 1.17426 0.81399 0.74513 0.56970 0.95041 0.89983 0.81281 0.24677 0.11716 0.23505 1.17458 0.81378 0.80633 0.60917 0.79146 0.81865 0.95223 0.16755 0.20961 0.16576 1.17458 0.81378 0.80633 0.60928 0.81154 0.79851 0.95227 0.19845 0.17869 0.16559 1.17458 0.81379 0.80632 0.60947 0.81215 0.79770 0.95249 0.19963 0.17766 0.16551 0.51169 0.21072 0.51170 0.21068 0.51168 0.21067 -0.0007 -0.0004 -0.3006 0.3006 -109.1487 -109.1502 -111.2573 -0.0013 -0.0054 -0.0021 0.7034 0.7019 -1.4052 -0.0013 -0.0054 -0.0021 17.3187 -0.7107 -107.1416 -17.3438 0.7877 -44.4450 -0.0026 0.0146 -44.4392 -0.0026 -3082.5409 -3079.8252 -1015.3910 0.0164 -14.0576 -0.0248 0.6221 -0.0679 -0.0365 -1027.0784 -695.5723 -695.1800 -0.6627 13.8989 0.0086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.738463 0.000000 9.739595 9.744685 0.000000 2.833190 7.421415 7.423569 0.000000 7.423980 2.833168 7.424364 4.833365 0.000000 7.422815 7.426242 2.833180 4.833553 4.834252 0.000000 4.210840 6.446411 6.447495 1.377651 3.705074 3.705045 0.000000 6.448259 4.210815 6.447619 3.705369 1.377651 3.705214 2.447724 0.000000 6.447368 6.448890 4.210851 3.705306 3.705366 1.377674 2.447551 2.447373 0.000000 5.064816 5.062541 7.048273 2.417035 2.416670 4.215099 1.418859 1.418937 2.837426 0.000000 5.063750 7.048544 5.064009 2.417110 4.215386 2.416794 1.418861 2.837735 1.418948 2.467325 0.000000 7.048910 5.065824 5.064219 4.215723 2.417418 2.417208 2.838072 1.418903 1.418937 2.467588 2.467791 0.000000 1.624936 8.370210 8.373067 1.208256 5.910593 5.910901 2.585907 4.862210 4.862197 3.510639 3.510737 5.423979 0.000000 8.373230 1.624917 8.374305 5.910430 1.208255 5.911880 4.861787 2.585905 4.862361 3.510139 5.423640 3.511120 6.925664 0.000000 8.371875 8.376560 1.624931 5.910736 5.911783 1.208250 4.861806 4.862130 2.585923 5.423348 3.510284 3.510829 6.926147 6.927623 0.000000 4.880349 4.876231 8.140970 2.664449 2.663892 5.307798 2.185408 2.185514 3.930124 1.092698 3.457056 3.457291 3.501617 3.500763 6.516046 0.000000 4.878636 8.141243 4.878921 2.664790 5.308086 2.664102 2.185547 3.930436 2.185546 3.457145 1.092701 3.457463 3.502032 6.516340 3.501036 4.360006 0.000000 8.141599 4.882588 4.879482 5.308413 2.665392 2.664919 3.930761 2.185655 2.185622 3.457403 3.457515 1.092689 6.516669 3.502832 3.502173 4.360238 4.360275 0.000000 0.2466423 0.2463269 0.1232424 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= 164 164 165 165 165 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 29241 LenC2= 4804 LenP2D= 15657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.33D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1701.99008659887 -1701.72831420753 0.261772391346 -1702.11037271695 -0.382058509423 -1702.12325190006 -0.012879183108 -1702.17959568799 -0.056343787930 -1702.18028463467 -0.000688946684 -1702.18107532124 -0.000790686566 -1702.18108793953 -0.000012618293 -1702.18108921552 -0.000001275987 -1702.18108795004 0.000001265481 -1702.18108451545 0.000003434585 -1702.18108851152 -0.000003996068 -1702.18108845190 0.000000059616 -1702.18108853156 -0.000000079662 -1702.18108853291 -0.000000001342 -1702.18108853294 -0.000000000036 -1702.18108853298 -0.000000000035 -1702.18108853298 -0.000000000002 -1702.18108853 18 1.698271236524e+03 -6.208076812021e+03 1.713478345989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77537992e-04 -1.53126191e-04 -1.18279609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 -0.007914932 -0.000108852 0.013809930 0.004056954 -0.006828920 0.013753850 0.003870119 0.006903509 0.013725367 0.031397552 0.000516818 -0.085292553 -0.016093585 0.026897751 -0.085302858 -0.015292736 -0.027256474 -0.085381838 0.040615499 0.000684095 -0.026365027 -0.020866962 0.034945822 -0.026281529 -0.019730496 -0.035567007 -0.026145113 -0.008244741 -0.015041859 -0.001767160 -0.008777577 0.014781503 -0.001776956 0.017073953 0.000208968 -0.001843958 -0.076915063 -0.001233140 0.100983444 0.039461176 -0.065940746 0.101026383 0.037411290 0.067006857 0.101091708 -0.002153762 -0.003824126 -0.001410956 -0.002267191 0.003771307 -0.001426172 0.004370503 0.000084496 -0.001396563 0.101091708 0.038935957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1702.29194043003 -1702.29206771664 -0.000127286611 -1702.29206219063 0.000005526010 -1702.29206954101 -0.000007350383 -1702.29207007413 -0.000000533117 -1702.29207048512 -0.000000410985 -1702.29207049146 -0.000000006341 -1702.29207049172 -0.000000000266 -1702.29207049186 -0.000000000133 -1702.29207049190 -0.000000000049 -1702.29207049190 0.000000000004 -1702.29207049 11 1.696839160948e+03 -6.014577148785e+03 1.617615877428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V -88.102997 -88.102994 -88.102985 -14.073048 -14.073047 -14.073041 -10.025404 -10.025403 -10.025398 -10.015855 -10.015850 -10.015836 -9.956546 -9.956518 -9.956493 -7.704555 -7.704549 -7.704519 -5.728333 -5.728330 -5.728322 -5.718229 -5.718226 -5.718218 -5.717565 -5.717562 -5.717555 -0.929783 -0.923224 -0.923221 -0.834645 -0.775532 -0.775523 -0.736199 -0.722360 -0.722347 -0.653444 -0.653389 -0.644394 -0.507091 -0.507052 -0.498520 -0.492163 -0.435928 -0.413317 -0.413313 -0.409289 -0.409286 -0.409274 -0.402024 -0.401986 -0.372023 -0.372016 -0.367784 -0.352885 -0.297959 -0.297942 -0.244515 -0.244509 -0.241562 -0.237793 -0.228463 -0.228439 -0.110051 -0.110046 -0.062196 -0.053902 -0.053874 -0.041093 0.003704 0.003715 0.010059 0.022947 0.022991 0.058681 0.080327 0.100695 0.100697 0.115873 0.115887 0.150587 0.174547 0.174628 0.186117 0.208465 0.210994 0.231607 0.231645 0.235539 0.235550 0.260182 0.260202 0.290812 0.296878 0.298863 0.298982 0.317705 0.317789 0.335011 0.340440 0.340495 0.345267 0.359323 0.359336 0.380099 0.394246 0.394332 0.405191 0.405283 0.414544 0.441275 0.527838 0.527890 0.536141 0.548643 0.558971 0.558974 0.567069 0.567237 0.567324 0.571796 0.588721 0.588888 0.608379 0.648752 0.648950 0.658912 0.658940 0.688732 0.688758 0.732589 0.732706 0.808808 0.824713 0.826639 0.826685 0.839388 0.891414 0.891541 0.921256 0.921471 0.954551 1.042373 1.042433 1.168963 1.197345 1.197574 1.234846 1.234951 1.279493 1.325351 1.325451 1.394297 5.084360 5.084387 5.084395 5.086009 5.086248 5.086251 5.163471 5.163480 5.163515 7.320476 7.460870 7.461076 22.257026 22.367270 22.371380 22.371387 22.490518 22.490541 22.621422 22.621435 22.713431 31.450291 31.458542 31.458577 191.546185 191.709722 191.709968 121.095934 121.095985 121.095991 22.041735 22.041794 22.041799 15.954235 15.954287 15.954278 15.956982 15.957306 15.957573 15.952752 15.952623 15.954765 18.391836 18.391837 18.391795 17.449424 17.449429 17.449427 17.467410 17.467413 17.467414 17.468214 17.468213 17.468216 2.082665 2.167629 2.167624 1.730393 1.924927 1.924956 2.264944 2.215121 2.215180 1.727075 1.726929 1.886765 1.758646 1.759005 1.338170 1.190827 1.170824 1.368756 1.368755 2.315361 2.229367 2.232879 1.438474 1.437630 1.481877 1.482053 1.496976 1.264883 1.362723 1.362855 1.892975 1.892980 1.846454 1.920210 1.717006 1.717021 1.611208 1.611147 1.915828 2.044393 2.044285 2.089180 2.109257 2.109242 2.637431 2.615353 2.615120 1.425158 1.979673 1.240115 1.240173 0.993554 0.992504 2.681919 2.219652 2.218833 0.918042 1.060203 1.198976 1.311732 1.311010 1.184025 1.184005 1.942890 1.940648 1.311404 1.353576 2.027357 2.028257 1.415184 1.415207 1.615793 1.421829 1.420983 1.391031 2.866348 2.866287 1.922296 1.814567 1.814241 1.543910 1.543992 1.433323 2.631373 2.573935 2.572665 2.551242 2.992739 2.634727 2.634739 3.487182 2.606516 2.605723 2.676179 2.283802 2.283779 2.276546 2.908380 2.083767 2.682606 2.683626 2.198559 2.198550 2.427551 2.428735 2.311561 3.251890 3.956262 3.955252 4.119676 3.279545 3.278670 2.877554 2.877557 2.990735 3.043523 3.043706 2.915234 2.747919 2.748510 2.939131 2.940430 3.408081 3.825602 3.824825 3.233451 13.846483 13.846496 13.846497 13.845964 13.845946 13.845940 13.934034 13.934040 13.934132 29.689478 29.770979 29.771122 57.412529 57.402330 57.401331 57.401331 57.405689 57.405691 57.397578 57.397570 57.380837 80.067737 80.069209 80.069213 495.095668 495.276127 495.276395 1.696839160948D+03 PT1239S 2017-05-28T10:09:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S N N N C C C C C C C C C H H H 0.211646 0.211463 0.211439 0.106591 0.106658 0.106895 0.478552 0.478400 0.478446 -0.565121 -0.565245 -0.565103 -0.509134 -0.509041 -0.509295 0.277583 0.277619 0.277647 0.00000 -14.07304 -10.02540 -10.02540 -10.02540 -10.01586 -10.01585 -10.01584 -9.95655 -9.95652 -9.95649 -7.70455 -7.70455 -7.70452 -5.72833 -5.72833 -5.72832 -5.71823 -5.71823 -5.71822 -5.71757 -5.71756 -5.71755 -0.92978 -0.92322 -0.92322 -0.83465 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1.32545 1.39430 5.08436 5.08439 5.08440 5.08601 5.08625 5.08625 5.16347 5.16348 5.16352 7.32048 7.46087 7.46108 22.25703 22.36727 22.37138 22.37139 22.49052 22.49054 22.62142 22.62144 22.71343 31.45029 31.45854 31.45858 191.54618 191.70972 191.70997 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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|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|V -88.10300 -88.10299 -88.10299 -14.07305 -14.07305 -14.07304 -10.02540 -10.02540 -10.02540 -10.01586 -10.01585 -10.01584 -9.95655 -9.95652 -9.95649 -7.70455 -7.70455 -7.70452 -5.72833 -5.72833 -5.72832 -5.71823 -5.71823 -5.71822 -5.71757 -5.71756 -5.71755 -0.92978 -0.92322 -0.92322 -0.83465 -0.77553 -0.77552 -0.73620 -0.72236 -0.72235 -0.65344 -0.65339 -0.64439 -0.50709 -0.50705 -0.49852 -0.49216 -0.43593 -0.41332 -0.41331 -0.40929 -0.40929 -0.40927 -0.40202 -0.40199 -0.37202 -0.37202 -0.36778 -0.35288 -0.29796 -0.29794 -0.24451 -0.24451 -0.24156 -0.23779 -0.22846 -0.22844 -0.11005 -0.11005 -0.06220 -0.05390 -0.05387 -0.04109 0.00370 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74109 1.22729 0.97843 1.00738 1.10327 0.81386 1.78805 1.80401 1.80281 0.21363 0.21016 0.21047 0.55558 0.76692 0.74957 0.25404 0.81187 0.79172 0.74109 1.22729 0.97842 1.00737 1.10329 0.81378 1.79988 1.79218 1.80281 0.21106 0.21274 0.21047 0.71225 0.61026 0.74957 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0.78382 0.82820 0.93718 0.78641 0.22340 0.23467 0.21202 1.17452 0.81432 0.79788 0.78385 0.82243 0.94293 0.78641 0.22206 0.23608 0.21202 0.50823 0.20425 0.50822 0.20424 0.50822 0.20427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S N N N C C C C C C C C C H H H 0.169875 0.169940 0.169928 0.303813 0.303907 0.303905 0.618001 0.617941 0.618005 -0.587003 -0.587011 -0.586773 -0.792216 -0.792402 -0.792496 0.287524 0.287546 0.287517 0.00000 8.18018724e-04 3.28518824e-05 -3.11466838e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0021 0.0001 -0.0079 0.0082 -122.4525 -122.4775 -108.0951 -0.0045 0.0200 0.0109 -4.7775 -4.8024 9.5799 -0.0045 0.0200 0.0109 60.0422 -2.7527 38.8535 -59.8580 2.7612 14.5542 0.0416 0.0017 14.7596 0.0421 -5614.5473 -5621.0309 -131.5639 -0.2575 -2.9069 -0.3059 2.6071 4.0228 2.0425 -1872.7532 -908.0374 -909.1627 0.4153 8.9326 -0.0908 0 -1702.2920705 1.849E-9 1.777E-4 -3.5519379,-3.5705011,7.1224389,-0.00332,0.0148984,0.0081085 C01 [X(C9H3N3S3)] 0.000818 0.0000329 -0.0031147 @ -0.000223899 -0.000067038 -0.000066432 0.000173184 -0.000150784 -0.000081101 0.000059596 0.000221576 -0.000078680 0.000300941 -0.000030418 -0.000066558 0.000005782 0.000343769 -0.000065276 -0.000102983 -0.000280973 -0.000062730 -0.000426600 -0.000032733 -0.000003426 0.000191866 -0.000381444 -0.000017355 0.000156916 0.000407618 -0.000002535 -0.000136950 -0.000275458 -0.000009919 -0.000147363 0.000251788 -0.000017641 0.000272353 0.000013119 -0.000021801 0.000280412 0.000128250 0.000132980 -0.000322126 0.000128764 0.000153900 -0.000077309 -0.000274633 0.000145430 0.000058785 0.000105562 0.000017577 0.000057680 -0.000105106 0.000018176 -0.000120286 -0.000001858 0.000025392 246.31139999999988 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000058712 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H3N3S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.31139999999988 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1539.inp" -scrdir="/scratch/" chk=000058712-Freq.chk nprocshared=8 mem=31GB #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 000058712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000423 0.000175 0.052502 0.011459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.969072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.8300591452 180 408 180 63 63 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.738463 0.000000 9.739594 9.744685 0.000000 2.833190 7.421414 7.423569 0.000000 7.423980 2.833168 7.424364 4.833365 0.000000 7.422815 7.426243 2.833179 4.833554 4.834253 0.000000 4.210839 6.446411 6.447495 1.377651 3.705075 3.705045 0.000000 6.448258 4.210815 6.447619 3.705368 1.377651 3.705214 2.447724 0.000000 6.447367 6.448890 4.210851 3.705305 3.705366 1.377675 2.447551 2.447373 0.000000 5.064816 5.062541 7.048272 2.417035 2.416671 4.215100 1.418859 1.418937 2.837425 0.000000 5.063749 7.048544 5.064009 2.417109 4.215386 2.416795 1.418860 2.837735 1.418948 2.467325 0.000000 7.048910 5.065825 5.064218 4.215723 2.417419 2.417208 2.838072 1.418903 1.418937 2.467588 2.467791 0.000000 1.624935 8.370210 8.373067 1.208257 5.910593 5.910901 2.585907 4.862209 4.862197 3.510639 3.510737 5.423980 0.000000 8.373229 1.624916 8.374305 5.910430 1.208255 5.911880 4.861787 2.585906 4.862361 3.510139 5.423640 3.511120 6.925664 0.000000 8.371875 8.376560 1.624930 5.910737 5.911784 1.208250 4.861806 4.862130 2.585924 5.423348 3.510285 3.510829 6.926148 6.927623 0.000000 4.880349 4.876230 8.140970 2.664449 2.663892 5.307798 2.185408 2.185513 3.930124 1.092698 3.457056 3.457291 3.501617 3.500763 6.516046 0.000000 4.878635 8.141243 4.878920 2.664790 5.308086 2.664102 2.185547 3.930436 2.185545 3.457145 1.092700 3.457463 3.502032 6.516340 3.501037 4.360006 0.000000 8.141599 4.882588 4.879482 5.308413 2.665392 2.664919 3.930762 2.185656 2.185622 3.457403 3.457516 1.092690 6.516669 3.502832 3.502173 4.360238 4.360276 0.000000 C9H3N3S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:18S1S1S1N2N2N2C3C3C3C3C3C3C2C2C2HHH/rB:;;;;;s4;s5;s6;s7s8;s7s9;s8s9;s1s4;s2s5;s3s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.2466423 0.2463269 0.1232425 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= 5886 NPrTT= 29241 LenC2= 4804 LenP2D= 15657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.33D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 159 159 159 159 159 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1702.16642446137 -1702.02851884805 0.137905613316 -1702.20569911130 -0.177180263250 -1702.23035824143 -0.024659130133 -1702.28779750352 -0.057439262087 -1702.29128048065 -0.003482977124 -1702.29202470307 -0.000744222419 -1702.29206373870 -0.000039035634 -1702.29206589833 -0.000002159635 -1702.29208133887 -0.000015440532 -1702.29208060773 0.000000731141 -1702.29208133702 -0.000000729298 -1702.29208156910 -0.000000232074 -1702.29208157243 -0.000000003336 -1702.29208157263 -0.000000000192 -1702.29208157279 -0.000000000164 -1702.29208157281 -0.000000000020 -1702.29208157 17 1.696839099118e+03 -6.014577117152e+03 1.617615877316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773569. IVT= 118594 IEndB= 118594 NGot= 4160749568 MDV= 4027940780 LenX= 4027940780 LenY= 4027907939 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660757. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.29D-14 1.75D-09 XBig12= 1.04D+03 1.32D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.29D-14 1.75D-09 XBig12= 4.40D+02 5.78D+00. 54 vectors produced by pass 2 Test12= 1.29D-14 1.75D-09 XBig12= 2.92D+00 2.33D-01. 54 vectors produced by pass 3 Test12= 1.29D-14 1.75D-09 XBig12= 4.47D-03 1.36D-02. 53 vectors produced by pass 4 Test12= 1.29D-14 1.75D-09 XBig12= 1.04D-05 4.78D-04. 18 vectors produced by pass 5 Test12= 1.29D-14 1.75D-09 XBig12= 4.25D-09 8.51D-06. 5 vectors produced by pass 6 Test12= 1.29D-14 1.75D-09 XBig12= 6.26D-13 1.14D-07. 2 vectors produced by pass 7 Test12= 1.29D-14 1.75D-09 XBig12= 6.21D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 294 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.951 0.003 311.570 0.001 -0.013 56.957 658.978 0.018 657.982 0.006 -0.059 78.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.700S 2017-05-28T10:10:34.000+02:00 -88.10300 -88.10300 -88.10298 -14.07305 -14.07304 -14.07304 -10.02541 -10.02540 -10.02540 -10.01586 -10.01585 -10.01584 -9.95654 -9.95652 -9.95649 -7.70456 -7.70455 -7.70452 -5.72834 -5.72833 -5.72832 -5.71823 -5.71823 -5.71822 -5.71757 -5.71756 -5.71755 -0.92978 -0.92322 -0.92322 -0.83465 -0.77553 -0.77552 -0.73620 -0.72236 -0.72235 -0.65344 -0.65339 -0.64440 -0.50709 -0.50705 -0.49852 -0.49217 -0.43593 -0.41332 -0.41331 -0.40929 -0.40929 -0.40927 -0.40202 -0.40199 -0.37202 -0.37202 -0.36778 -0.35288 -0.29796 -0.29794 -0.24452 -0.24451 -0.24156 -0.23779 -0.22846 -0.22844 -0.11005 -0.11005 -0.06220 -0.05390 -0.05387 -0.04109 0.00370 0.00371 0.01006 0.02295 0.02299 0.05868 0.08033 0.10069 0.10070 0.11587 0.11588 0.15059 0.17454 0.17463 0.18612 0.20847 0.21100 0.23161 0.23164 0.23554 0.23555 0.26018 0.26020 0.29082 0.29688 0.29887 0.29897 0.31771 0.31778 0.33509 0.34046 0.34048 0.34527 0.35932 0.35934 0.38012 0.39425 0.39432 0.40519 0.40527 0.41455 0.44127 0.52784 0.52790 0.53614 0.54864 0.55897 0.55897 0.56707 0.56724 0.56732 0.57180 0.58873 0.58889 0.60838 0.64875 0.64894 0.65891 0.65895 0.68873 0.68875 0.73259 0.73271 0.80881 0.82471 0.82663 0.82669 0.83940 0.89142 0.89155 0.92123 0.92150 0.95455 1.04234 1.04243 1.16891 1.19733 1.19757 1.23480 1.23498 1.27947 1.32536 1.32546 1.39430 5.08434 5.08438 5.08442 5.08602 5.08625 5.08627 5.16344 5.16347 5.16352 7.32047 7.46086 7.46108 22.25703 22.36727 22.37138 22.37139 22.49052 22.49054 22.62142 22.62144 22.71343 31.45029 31.45854 31.45858 191.54618 191.70972 191.70997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S N N N C C C C C C C C C H H H 0.169905 0.169894 0.169932 0.303885 0.303899 0.303913 0.617957 0.617936 0.618008 -0.586971 -0.587004 -0.586825 -0.792279 -0.792322 -0.792510 0.287512 0.287541 0.287530 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 S S N N N C C C C C C C C C 0.169905 0.169894 0.169932 0.303885 0.303899 0.303913 0.617957 0.617936 0.618008 -0.299459 -0.299463 -0.299295 -0.792279 -0.792322 -0.792510 0.00000 1.10293642e-04 -8.17477107e-04 -3.11331966e-03 3.11951090e+02 3.26253501e-03 3.11569561e+02 1.13515414e-03 -1.29759339e-02 5.69569309e+01 -4.4305 -0.6732 -0.0015 0.0006 0.0018 0.5707 10.2595 14.2900 32.6173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4648 14.2661 32.5841 35.2608 75.6458 76.9793 247.9029 248.2646 249.6669 287.3563 287.7095 295.7124 387.3649 387.4156 397.6113 414.9204 415.7837 425.6205 426.7362 434.3906 559.3286 615.2790 615.5386 686.4332 711.7242 712.2991 869.2865 881.3639 882.5215 906.7441 977.0607 1042.3707 1042.7322 1204.8565 1205.5278 1271.0764 1368.7080 1369.2211 1432.9872 1433.4002 1582.6069 1582.9489 2184.2698 2184.5492 2207.4092 3182.6340 3183.3806 3186.2413 22.1408 22.3052 10.8713 15.2259 9.1611 9.1058 4.8784 4.8574 11.9176 14.6429 14.6463 22.2177 8.5232 8.5070 11.8305 12.2633 12.3071 11.7099 11.7217 12.8475 4.8907 5.0343 5.0449 1.7710 13.0678 13.0696 14.9485 1.4382 1.4356 2.0624 6.2464 2.5239 2.5179 2.2524 2.2570 1.2470 12.1776 8.8132 4.3440 4.3573 5.9795 5.9961 12.8914 12.8909 12.8986 1.0935 1.0935 1.0949 0.0012 0.0027 0.0068 0.0112 0.0309 0.0318 0.1766 0.1764 0.4377 0.7124 0.7143 1.1447 0.7535 0.7523 1.1020 1.2439 1.2535 1.2498 1.2577 1.4283 0.9015 1.1229 1.1262 0.4917 3.9001 3.9069 6.6554 0.6582 0.6588 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