Gaussian 09 GINC-KIMIK2072 CBGUSER 000094494 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.59899999999993 0 1 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22006.inp" -scrdir="/scratch/" chk=000094494.chk nprocshared=4 mem=3GB #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 000094494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 7 8 8 10 10 11 7 6 9 9 5 9 12 6 7 8 10 11 13 11 14 15 1.7191 1.772 1.7808 1.2217 1.3987 1.386 1.0141 1.3925 1.3848 1.3841 1.3961 1.3977 1.085 1.4045 1.0875 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 9 4 4 6 2 2 5 1 1 5 6 6 11 2 2 3 7 7 11 8 8 10 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 9 12 12 6 7 7 5 8 8 5 10 10 11 13 13 3 4 4 11 14 14 10 15 15 91.6006 115.4812 121.507 123.0117 113.352 124.9966 121.6514 110.3717 128.7731 120.8552 122.1279 119.9431 117.929 118.2457 121.5015 120.2528 123.1717 109.1945 127.6338 120.6139 120.6161 118.77 120.7048 119.7224 119.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 9 9 12 12 5 5 12 12 4 4 7 7 4 4 6 6 2 2 5 5 1 1 5 5 6 6 13 13 7 7 14 14 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 9 9 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 8 3 4 6 7 6 7 2 3 2 3 2 8 2 8 1 10 1 10 11 13 11 13 11 14 11 14 10 15 10 15 8 15 8 15 -0.0008 179.9911 179.9983 0.0036 0.0053 -179.9895 179.9986 0.0038 -0.0057 179.9998 -179.9988 0.0067 -0.0023 -179.9949 179.9927 0.0001 -0.0184 179.9804 179.9872 -0.014 -179.9772 0.0041 0.0138 179.9952 -179.9874 -0.0006 0.0139 -179.9993 -0.0138 179.9884 -179.9954 0.0068 -0.0001 179.9977 -179.9871 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3133 LenP2D= 10823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.72D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01312 0.01456 0.01790 0.01922 0.01940 0.02062 0.02069 0.02096 0.02117 0.02211 0.02216 0.02227 0.12612 0.16000 0.16003 0.16055 0.16225 0.22156 0.23721 0.23785 0.24993 0.25085 0.25374 0.25610 0.28445 0.31912 0.35115 0.35203 0.35426 0.40511 0.42848 0.44362 0.45185 0.45306 0.46145 0.47384 0.47442 0.50208 0.93830 RFO step: Lambda=-1.41877304D-05. 1 2 3 0.00116750 0.00000206 0.00000000 0.00000183 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.44704 3.43943 3.57934 2.35305 2.64665 2.64391 1.93291 2.68976 2.66109 2.65724 2.65703 2.67543 2.06689 2.67711 2.06673 2.06799 1.57371 2.06169 2.13770 2.08380 1.98253 2.21973 2.08093 1.93607 2.23348 2.11363 2.06797 2.10952 2.10570 2.06922 2.10886 2.10510 2.19283 1.87078 2.21957 2.08304 2.09158 2.10857 2.11385 2.08904 2.08030 0.00006 -3.14152 -3.14149 -0.00009 -0.00005 3.14152 3.14158 -0.00003 0.00009 3.14149 -3.14153 -0.00013 -0.00002 3.14156 3.14159 -0.00002 0.00007 -3.14154 -3.14155 0.00003 3.14157 -0.00001 -0.00001 -3.14159 3.14156 -0.00001 -0.00002 -3.14159 0.00002 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14156 -0.00003 0.00001 -0.00087 0.00072 -0.00226 -0.00009 -0.00075 -0.00006 -0.00043 -0.00047 -0.00029 -0.00041 -0.00030 -0.00008 0.00019 -0.00014 -0.00011 -0.00009 -0.00004 -0.00041 0.00044 0.00016 -0.00019 0.00003 0.00010 -0.00007 -0.00003 0.00017 -0.00035 0.00018 0.00010 -0.00002 -0.00007 -0.00059 -0.00014 0.00073 -0.00015 0.00022 -0.00007 -0.00013 0.00003 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00355 0.00036 0.00457 -0.00072 -0.00113 -0.00099 -0.00001 -0.00034 -0.00061 -0.00019 -0.00071 -0.00029 -0.00019 0.00005 -0.00030 -0.00006 -0.00076 0.00073 0.00004 -0.00077 0.00068 0.00082 -0.00150 0.00015 -0.00055 0.00040 -0.00163 -0.00038 0.00201 0.00033 -0.00028 -0.00005 -0.00010 -0.00081 0.00091 -0.00105 0.00030 0.00075 -0.00018 -0.00003 0.00021 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00113 -0.00310 0.00136 -0.00205 0.00040 -0.00105 -0.00004 -0.00062 -0.00059 -0.00039 -0.00050 -0.00035 -0.00006 0.00060 -0.00020 -0.00025 0.00008 -0.00054 -0.00269 0.00323 0.00026 -0.00098 0.00072 0.00045 0.00005 -0.00051 0.00144 -0.00122 -0.00022 0.00035 -0.00001 -0.00034 -0.00234 -0.00026 0.00260 -0.00009 0.00100 -0.00091 -0.00024 -0.00004 0.00029 -0.00021 -0.00015 -0.00041 0.00028 0.00016 0.00016 0.00011 0.00011 -0.00031 0.00040 -0.00026 0.00045 0.00008 0.00003 0.00008 0.00003 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00004 0.00001 0.00242 -0.00275 0.00594 -0.00277 -0.00073 -0.00204 -0.00005 -0.00097 -0.00120 -0.00059 -0.00121 -0.00065 -0.00025 0.00065 -0.00049 -0.00032 -0.00068 0.00020 -0.00266 0.00246 0.00094 -0.00016 -0.00078 0.00061 -0.00050 -0.00011 -0.00019 -0.00159 0.00178 0.00068 -0.00029 -0.00039 -0.00244 -0.00107 0.00351 -0.00115 0.00130 -0.00016 -0.00043 -0.00007 0.00050 -0.00019 -0.00014 -0.00039 0.00026 0.00015 0.00014 0.00010 0.00010 -0.00029 0.00038 -0.00024 0.00042 0.00008 0.00002 0.00008 0.00003 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00004 0.00002 3.44946 3.43668 3.58528 2.35028 2.64592 2.64188 1.93286 2.68879 2.65989 2.65665 2.65582 2.67479 2.06664 2.67776 2.06624 2.06768 1.57304 2.06188 2.13504 2.08626 1.98347 2.21957 2.08015 1.93668 2.23298 2.11353 2.06778 2.10792 2.10748 2.06990 2.10858 2.10471 2.19040 1.86971 2.22308 2.08189 2.09288 2.10841 2.11342 2.08897 2.08080 -0.00013 3.14153 3.14131 0.00018 0.00010 -3.14152 -3.14150 0.00007 -0.00019 -3.14131 3.14141 0.00029 0.00005 3.14158 -3.14152 0.00001 0.00002 -3.14159 3.14159 -0.00003 3.14153 -0.00006 0.00001 -3.14158 3.14159 -0.00001 0.00002 -3.14158 -0.00002 -3.14159 3.14157 0.00000 0.00000 3.14158 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002261 0.000350 0.006396 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239885e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 6 7 8 8 10 10 11 7 6 9 9 5 9 12 6 7 8 10 11 13 11 14 15 1.8241 1.8201 1.8941 1.2452 1.4005 1.3991 1.0229 1.4234 1.4082 1.4061 1.406 1.4158 1.0937 1.4167 1.0937 1.0943 -DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0023|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A22 A23 A24 A25 6 5 5 9 4 4 6 2 2 5 1 1 5 6 6 11 2 2 3 7 7 11 8 8 10 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 9 12 12 6 7 7 5 8 8 5 10 10 11 13 13 3 4 4 11 14 14 10 15 15 90.1671 118.126 122.4809 119.393 113.5904 127.1812 119.2284 110.9286 127.9691 121.1023 118.4859 120.8665 120.6476 118.5578 120.8289 120.6133 125.6401 107.188 127.1719 119.3494 119.8386 120.812 121.1144 119.6932 119.1924 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 6 6 9 9 12 12 5 5 12 12 4 4 7 7 4 4 6 6 2 2 5 5 1 1 5 5 6 6 13 13 7 7 14 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 9 9 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 8 3 4 6 7 6 7 2 3 2 3 2 8 2 8 1 10 1 10 11 13 11 13 11 14 11 14 10 15 10 15 8 15 8 0.0036 180.0042 180.0058 -0.0049 -0.0029 -180.004 -180.0007 -0.0019 0.0054 -180.0056 180.0033 -0.0077 -0.0014 179.998 -180.0003 -0.0009 0.0038 -179.9969 180.0025 0.0019 179.9988 -0.0004 -0.0005 -179.9998 179.9979 -0.0003 -0.0014 -179.9996 0.001 -179.9993 180.0003 0.0 0.0 180.0003 -180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.59899999999993 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 5.291090 0.000000 5.371818 2.654168 0.000000 3.116723 2.591394 2.341281 0.000000 2.721255 2.607167 3.528023 1.398684 0.000000 4.019445 1.772046 3.748339 2.332283 1.392537 0.000000 1.719098 3.943629 4.780514 2.468989 1.384843 2.425046 0.000000 4.548163 2.850975 5.113815 3.629232 2.414979 1.384149 2.829137 0.000000 4.500637 1.780799 1.221712 1.386030 2.354876 2.547092 3.670296 3.924760 0.000000 2.701937 4.524562 5.910429 3.705682 2.382883 2.769912 1.396136 2.435317 4.725435 0.000000 4.012312 4.096689 6.047104 4.152259 2.760033 2.387576 2.432870 1.397687 4.825566 1.404474 0.000000 2.767286 3.575290 2.687079 1.014120 2.113601 3.278166 2.736250 4.499477 2.116858 4.109610 4.818634 0.000000 5.633052 3.094637 5.634145 4.491515 3.405896 2.159255 3.914069 1.084956 4.522394 3.418098 2.158393 5.424883 0.000000 2.862131 5.611351 6.892602 4.618405 3.378763 3.857078 2.162953 3.409095 5.733571 1.087507 2.150688 4.868560 4.300461 0.000000 4.860639 4.996573 7.091958 5.238660 3.846682 3.375637 3.411774 2.154203 5.872966 2.158703 1.086713 5.896130 2.483104 2.464223 0.000000 1.3387371 0.7189744 0.4677612 -9.98400 -9.98307 -9.96192 -9.93286 -9.93231 -9.92857 -9.21794 -7.73176 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97448 1.00967 1.08894 0.92522 1.80304 1.78310 1.80269 0.22683 0.22824 0.22741 0.93203 0.68113 0.92194 0.93868 0.51588 0.95753 0.74107 1.22730 0.97831 1.00630 1.09441 0.84710 1.79148 1.79675 1.80854 0.21128 0.20997 0.20883 0.62036 0.69160 0.83450 0.28969 0.47725 0.86853 1.13248 0.85920 0.97729 0.82782 1.07319 1.26543 1.05828 0.20420 0.38057 0.36650 1.15909 0.83113 0.82516 0.71686 0.96498 1.00306 1.17606 0.06338 0.22227 0.45796 1.17424 0.81394 0.76402 0.19093 0.86273 0.91280 0.85669 -0.22155 -0.27792 0.17164 1.17424 0.81396 0.73821 0.67617 0.88693 0.91884 0.85067 0.00865 0.03966 0.27714 1.17425 0.81397 0.73897 0.65651 0.95855 0.79912 0.87914 0.09699 -0.04180 0.26193 1.17432 0.81411 0.75200 0.51633 0.90834 0.95548 0.77930 -0.01942 0.17016 0.21721 1.17439 0.81419 0.78649 0.35023 0.88223 0.87916 0.79870 0.08417 0.19887 0.19765 1.17435 0.81410 0.75368 0.50457 0.93232 0.91912 0.77768 0.09628 0.01216 0.22918 1.17437 0.81418 0.75522 0.51106 0.93559 0.91840 0.77157 0.09171 0.01882 0.24273 0.48332 0.17011 0.51672 0.22644 0.51447 0.22877 0.51741 0.23931 4.1070 -0.4108 0.0002 4.1275 -86.4424 -70.4534 -79.2533 -2.8806 0.0020 0.0001 -7.7260 8.2629 -0.5369 -2.8806 0.0020 0.0001 88.7996 -24.6491 0.0051 2.3031 -19.5509 0.0029 -4.8688 -3.6948 0.0020 -0.0005 -1783.5114 -1034.3582 -86.2036 -100.9061 0.0346 -164.7978 0.0063 -0.0039 0.0052 -448.3933 -297.6338 -209.2918 -0.0054 0.0011 -40.9238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 5.427992 0.000000 5.407561 2.808325 0.000000 3.162367 2.666709 2.369215 0.000000 2.785774 2.681294 3.587012 1.400545 0.000000 4.115356 1.820066 3.861445 2.362844 1.423358 0.000000 1.824096 4.025178 4.863847 2.515613 1.408188 2.442615 0.000000 4.661280 2.905000 5.253821 3.678724 2.463936 1.406150 2.837447 0.000000 4.561460 1.894108 1.245182 1.399099 2.401347 2.630663 3.744934 4.031831 0.000000 2.817076 4.626678 6.032098 3.773161 2.445109 2.820130 1.406042 2.466624 4.835372 0.000000 4.130604 4.175056 6.183146 4.211876 2.818327 2.425917 2.436488 1.415779 4.938234 1.416663 0.000000 2.808968 3.653697 2.655385 1.022852 2.132221 3.323351 2.812816 4.565456 2.099628 4.198938 4.898079 0.000000 5.755020 3.125982 5.784923 4.542231 3.457914 2.179425 3.931189 1.093749 4.631080 3.457814 2.185828 5.491008 0.000000 2.951267 5.718539 6.998407 4.675433 3.432895 3.913794 2.168709 3.458947 5.833731 1.093667 2.188670 4.944379 4.363940 0.000000 4.988781 5.074756 7.239135 5.305831 3.912614 3.419734 3.423988 2.176452 5.994396 2.171821 1.094335 5.983949 2.514863 2.510671 0.000000 1.2483222 0.6984799 0.4478771 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3115 LenP2D= 10707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.28D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1256.31378137831 -1256.00212965820 0.311651720112 -1256.46739830915 -0.465268650955 -1256.52378656054 -0.056388251388 -1256.57710969536 -0.053323134822 -1256.58110030025 -0.003990604885 -1256.58179697097 -0.000696670726 -1256.58187340763 -0.000076436660 -1256.58188092288 -0.000007515244 -1256.58198351069 -0.000102587817 -1256.58198277147 0.000000739226 -1256.58198380698 -0.000001035517 -1256.58198385337 -0.000000046382 -1256.58198390873 -0.000000055364 -1256.58198391146 -0.000000002734 -1256.58198391169 -0.000000000224 -1256.58198391167 0.000000000015 -1256.58198391169 -0.000000000017 -1256.58198391 18 1.253219863554e+03 -4.454123096332e+03 1.201267579081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61583622e+00 -1.61638380e-01 8.97423616e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 7 6 6 6 6 6 6 6 1 1 1 1 0.000503386 0.045839356 -0.000001073 -0.004538329 -0.042309494 -0.000005269 -0.040563403 0.017398984 0.000008810 0.011161565 -0.002091102 -0.000000389 -0.013540619 0.023974404 0.000001155 0.001401240 -0.008354589 -0.000001859 0.014467813 -0.034088996 0.000009769 0.003373086 -0.013769048 0.000022053 0.006804430 0.014456811 -0.000011730 0.012111091 -0.002118103 -0.000015359 0.007306597 -0.000677330 -0.000005205 -0.004895251 0.005874551 0.000000148 -0.001295657 -0.006018327 -0.000005490 0.003288158 0.004176278 0.000005553 0.004415893 -0.002293394 -0.000001116 0.045839356 0.014143062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.59570843274 -1256.59579495959 -0.000086526848 -1256.59577888640 0.000016073182 -1256.59582245885 -0.000043572448 -1256.59583301369 -0.000010554840 -1256.59583304163 -0.000000027937 -1256.59583310667 -0.000000065045 -1256.59583310781 -0.000000001136 -1256.59583310813 -0.000000000319 -1256.59583310816 -0.000000000026 -1256.59583310817 -0.000000000019 -1256.59583311 11 1.252359612146e+03 -4.419357311360e+03 1.184440176962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00081 -0.02655 0.04043 0.15645 0.00050 0.07774 -0.00001 0.00339 0.01911 -0.10471 -0.00021 -0.19818 -0.01479 0.00000 0.00000 -0.04184 0.00000 0.01781 0.00000 0.00000 0.00000 0.00000 -0.03815 0.00004 -0.02179 0.03019 0.02448 0.00000 -0.02857 -0.04653 -0.02097 0.06796 0.02119 -0.11807 0.06345 0.00229 0.00001 -0.10879 0.00002 0.02793 -0.02848 0.00001 -0.02999 -0.10100 0.00000 -0.01181 0.06813 -0.03150 -0.00002 0.01212 0.04670 0.00000 -0.14510 -0.01099 0.07538 -0.00001 0.02661 -0.11985 0.06264 0.00001 -0.03582 0.00002 0.01565 0.11891 0.05166 0.05346 -0.00003 -0.02860 -0.06414 -0.00799 -0.00002 -0.05831 0.01914 -0.00585 -0.06020 0.23691 0.04849 0.00205 -0.06670 0.08292 0.00979 -0.48922 0.95565 -0.58940 0.12064 0.72840 -0.59904 -0.02299 0.00000 -0.01152 -0.00238 0.00000 0.00326 0.00770 0.00822 0.00583 0.02047 -0.00051 0.01467 0.00341 -0.00173 -0.00115 0.01369 0.00173 0.00068 0.00173 0.00130 0.00007 0.00019 0.00011 0.00093 0.00040 -0.00161 0.00023 -0.00072 0.00192 0.00183 0.00134 0.00204 0.00245 0.00032 -0.00003 0.00000 -0.00058 -0.00076 0.00000 -0.00719 0.00205 0.01109 -0.00544 0.01553 0.00937 -0.00089 -0.00542 -0.00055 0.01110 -0.00162 0.10281 -0.00855 0.06004 -0.00001 -0.00881 0.00891 -0.08715 -0.00018 -0.16065 -0.00827 0.00000 0.00000 -0.04742 0.00000 0.01242 0.00000 0.00000 0.00001 0.00000 -0.06354 0.00012 -0.07119 0.11180 0.03131 0.00000 -0.88784 -0.56458 -0.06733 0.57101 0.17386 -0.75539 0.67119 0.11740 0.00007 -0.49099 0.00021 0.63472 -0.36975 0.00031 -0.66902 -2.33536 -0.00008 -0.65004 0.11632 0.52210 -0.00023 -0.01511 1.12951 -0.00010 -1.10386 0.04325 0.26363 0.00007 0.26715 -2.03780 0.29221 0.00000 0.09684 -0.00006 -2.46658 1.40271 1.22604 0.65876 -0.00020 -0.20812 -1.28900 0.01073 -0.00026 -0.27599 -0.53035 -0.46973 -0.12431 -0.50502 -0.92382 -0.42069 -0.38860 -1.02429 -0.24972 0.59515 -2.95141 2.57134 -0.56859 -1.82373 2.38648 0.11295 -0.00001 0.08885 0.10062 0.00001 -0.05892 0.00395 -0.18785 -0.13323 -0.04068 -0.01433 -0.13488 -0.04449 -0.04220 -0.04747 -0.03125 -0.05568 -0.00434 -0.03981 -0.03003 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97476 1.01014 1.08881 0.93169 1.80289 1.78166 1.80280 0.22722 0.22894 0.22775 0.92555 0.65500 0.91923 0.96225 0.55958 0.97729 0.74111 1.22724 0.97918 1.00610 1.09519 0.87562 1.79042 1.79501 1.80866 0.21174 0.21094 0.20926 0.60139 0.65955 0.82970 0.31966 0.52560 0.89350 1.13256 0.85913 0.98266 0.84030 1.06976 1.23567 1.06335 0.21934 0.37570 0.37618 1.15911 0.83114 0.82540 0.72267 0.95800 1.00047 1.17123 0.06067 0.22578 0.45716 1.17428 0.81403 0.76212 0.23288 0.85624 0.90043 0.85022 -0.23535 -0.26998 0.17977 1.17435 0.81399 0.73676 0.70185 0.86720 0.89806 0.83501 0.03016 0.03397 0.27932 1.17442 0.81398 0.73713 0.69768 0.93916 0.74807 0.86855 0.04321 -0.02647 0.26095 1.17436 0.81414 0.75242 0.53212 0.89578 0.94856 0.77459 -0.01330 0.16337 0.22339 1.17455 0.81421 0.78142 0.39931 0.86045 0.84842 0.77254 0.07102 0.17662 0.19672 1.17438 0.81413 0.75431 0.52087 0.92857 0.91136 0.77644 0.10126 0.01820 0.23193 1.17440 0.81420 0.75520 0.52391 0.92924 0.90924 0.76837 0.08803 0.02006 0.24609 0.47898 0.16954 0.51227 0.23506 0.51010 0.23184 0.51347 0.24640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N C C C C C C C H H H H -0.043375 0.220149 -0.154651 -0.411623 0.735364 -0.370663 -0.256673 -0.265443 -0.095237 -0.231447 -0.228746 0.351483 0.252668 0.258062 0.240131 0.00000 1.55276659e+00 -2.69845616e-01 1.93945578e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9467 -0.6859 0.0000 4.0059 -85.3903 -71.4610 -80.0375 -3.5972 -0.0002 -0.0001 -6.4274 7.5019 -1.0745 -3.5972 -0.0002 -0.0001 91.4878 -28.5092 -0.0123 2.2564 -21.5245 -0.0012 -4.1272 -3.8108 -0.0035 -0.0005 -1823.1495 -1103.4086 -87.7853 -96.7613 -0.0381 -170.4105 -0.0205 -0.0363 -0.0206 -469.9238 -308.3886 -222.3470 -0.0051 -0.0126 -41.4620 0 -1256.5958331 6.132E-9 6.49E-4 -4.7785862,5.5774797,-0.7988935,-2.6744535,-0.0001417,-0.0000768 C01 [X(C7H4Cl1N1O1S1)] 1.5527666 -0.2698456 0.0000194 @ 0.000147711 0.000002716 -0.000001018 0.000922326 -0.000558176 -0.000004943 0.001956904 -0.001268060 -0.000008327 -0.000908037 -0.000568144 -0.000005031 0.000343069 -0.000251094 -0.000001654 -0.000602679 0.000054746 -0.000000257 -0.000468277 -0.000638341 -0.000000188 -0.000028016 0.000348320 -0.000000920 -0.001482980 0.002527909 0.000019990 -0.000116521 0.000900752 0.000002708 -0.000059111 -0.000465154 0.000000150 0.000440296 -0.000026665 -0.000000034 0.000035512 0.000082875 0.000000048 -0.000068143 -0.000181015 -0.000000692 -0.000112055 0.000039331 0.000000166 181.59899999999993 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000094494 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.59899999999993 0 1 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22336.inp" -scrdir="/scratch/" chk=000094494-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.002559 0.000658 0.010746 0.002547 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.114096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.9616770485 134 304 134 47 47 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 5.427992 0.000000 5.407561 2.808326 0.000000 3.162367 2.666709 2.369216 0.000000 2.785774 2.681294 3.587013 1.400546 0.000000 4.115356 1.820065 3.861445 2.362844 1.423358 0.000000 1.824095 4.025178 4.863848 2.515613 1.408188 2.442615 0.000000 4.661280 2.904999 5.253821 3.678724 2.463935 1.406149 2.837447 0.000000 4.561460 1.894109 1.245182 1.399099 2.401348 2.630664 3.744935 4.031831 0.000000 2.817076 4.626677 6.032099 3.773161 2.445108 2.820130 1.406042 2.466623 4.835372 0.000000 4.130603 4.175056 6.183146 4.211876 2.818326 2.425917 2.436488 1.415779 4.938235 1.416663 0.000000 2.808968 3.653697 2.655385 1.022852 2.132222 3.323351 2.812816 4.565455 2.099628 4.198938 4.898078 0.000000 5.755020 3.125982 5.784924 4.542232 3.457914 2.179425 3.931190 1.093750 4.631081 3.457813 2.185828 5.491008 0.000000 2.951267 5.718539 6.998408 4.675433 3.432895 3.913795 2.168709 3.458947 5.833731 1.093668 2.188670 4.944379 4.363940 0.000000 4.988781 5.074756 7.239135 5.305831 3.912613 3.419734 3.423988 2.176452 5.994397 2.171820 1.094335 5.983949 2.514863 2.510670 0.000000 C7H4ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s1s5;s6;s2s3s4;s7;s8s10;s4;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 1.2483222 0.6984799 0.4478770 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= 3403 NPrTT= 16894 LenC2= 3115 LenP2D= 10707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.28D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1256.34478169648 -1255.91357920771 0.431202488769 -1256.34622810422 -0.432648896511 -1256.56409848949 -0.217870385269 -1256.58417335155 -0.020074862060 -1256.59320869393 -0.009035342388 -1256.59549758172 -0.002288887783 -1256.59571277734 -0.000215195627 -1256.59573030029 -0.000017522950 -1256.59573582612 -0.000005525822 -1256.59573684902 -0.000001022906 -1256.59580468566 -0.000067836633 -1256.59580488837 -0.000000202712 -1256.59580470870 0.000000179666 -1256.59580493719 -0.000000228488 -1256.59580494969 -0.000000012499 -1256.59580494981 -0.000000000120 -1256.59580494991 -0.000000000106 -1256.59580494991 0.000000000000 -1256.59580494991 0.000000000002 -1256.59580495 20 1.252359849752e+03 -4.419358054111e+03 1.184440722361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 402653184 MDV= 361668378 LenX= 361668378 LenY= 361649981 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145423. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.52D-15 2.08D-09 XBig12= 3.60D+02 1.09D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.52D-15 2.08D-09 XBig12= 1.11D+02 2.09D+00. 45 vectors produced by pass 2 Test12= 8.52D-15 2.08D-09 XBig12= 1.48D+00 1.76D-01. 45 vectors produced by pass 3 Test12= 8.52D-15 2.08D-09 XBig12= 1.61D-03 6.09D-03. 43 vectors produced by pass 4 Test12= 8.52D-15 2.08D-09 XBig12= 8.42D-07 1.27D-04. 13 vectors produced by pass 5 Test12= 8.52D-15 2.08D-09 XBig12= 1.29D-10 2.43D-06. 2 vectors produced by pass 6 Test12= 8.52D-15 2.08D-09 XBig12= 3.47D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.543 10.728 134.599 -0.004 0.000 40.423 309.483 32.406 308.075 -0.009 -0.001 57.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.900S 2017-06-21T07:20:37.000+02:00 -100.73149 -88.13012 -18.77927 -14.08085 -10.05073 -9.99377 -9.99343 -9.97123 -9.94101 -9.94067 -9.93684 -9.21034 -7.73126 -7.03611 -7.02229 -7.02211 -5.75344 -5.74951 -5.74151 -0.99397 -0.91997 -0.82824 -0.79526 -0.74791 -0.70427 -0.68376 -0.59538 -0.58721 -0.56285 -0.51998 -0.46806 -0.44756 -0.43331 -0.42810 -0.42050 -0.38890 -0.37213 -0.37166 -0.36034 -0.33412 -0.32282 -0.30623 -0.29756 -0.27870 -0.25030 -0.23211 -0.21794 -0.07150 -0.06423 -0.05492 -0.03291 -0.02741 0.01332 0.06193 0.07474 0.10569 0.11169 0.12618 0.14033 0.16210 0.18709 0.20312 0.22765 0.24091 0.24434 0.27042 0.27661 0.29915 0.31419 0.32319 0.32728 0.33083 0.34621 0.35580 0.36047 0.37727 0.38032 0.38343 0.39910 0.41590 0.42925 0.47976 0.48510 0.49771 0.50179 0.52831 0.53953 0.55907 0.56952 0.58079 0.61496 0.64162 0.66111 0.67750 0.68127 0.71503 0.72045 0.73694 0.80076 0.82148 0.82637 0.85486 0.89956 0.91718 0.94062 0.97395 1.01321 1.07754 1.09249 1.11931 1.16402 1.21706 1.37588 1.42908 1.61588 5.07875 5.10175 5.19455 5.85091 5.88470 5.88905 7.44214 8.79724 22.22303 22.38751 22.51346 22.54383 22.61994 22.63208 22.74673 31.45451 41.50063 191.70536 217.69959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N C C C C C C C H H H H -0.043419 0.220082 -0.154718 -0.411746 0.735388 -0.370482 -0.256686 -0.265371 -0.095088 -0.231568 -0.228728 0.351464 0.252649 0.258092 0.240130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S O N C C C C C C C -0.043419 0.220082 -0.154718 -0.060282 0.735388 -0.370482 -0.256686 -0.012722 -0.095088 0.026524 0.011402 0.00000 1.31802713e+00 8.64244663e-01 -1.91969414e-05 1.49542614e+02 1.07276665e+01 1.34599441e+02 -4.26540800e-03 -8.68665332e-05 4.04225361e+01 -1.8891 -0.0017 -0.0007 0.0009 1.6830 8.5070 101.1042 139.2808 160.0594 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 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 101.1034 139.2742 160.0588 211.4020 302.7881 319.3039 360.2874 407.8177 476.5662 500.7517 505.8678 537.1010 570.3890 587.4898 654.2316 673.7842 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