Gaussian 09 GINC-KIMIK2076 CBGUSER 000181930 EM64L-G09RevD.01 19-Sep-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 186.17009999999993 0 1 AuxInfo=1/0/N:12,11,13,9,6,8,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:18SO1NN2N2C3C3C3CC3C3C3C3HHHHH/rB:;;;;s3;s1s3s4;s2s3;s1s8;s4s5s6;s6;s11;s5s12;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3676.inp" -scrdir="/scratch/" chk=000181930.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 000181930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 8 9 9 11 11 12 12 13 7 9 8 6 7 8 7 10 10 13 10 11 9 14 15 12 16 13 17 18 1.7398 1.8332 1.1998 1.4166 1.4448 1.4297 1.318 1.4353 1.3558 1.3531 1.4563 1.3932 1.5115 1.1106 1.1106 1.3942 1.0905 1.4176 1.0896 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 7 10 3 3 10 1 1 3 2 2 3 1 1 1 8 8 14 4 4 5 6 6 12 11 11 13 5 5 12 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 7 8 8 10 13 10 11 11 3 4 4 3 9 9 8 14 15 14 15 15 5 6 6 12 16 16 13 17 17 12 18 18 93.1266 105.4348 136.4412 118.124 104.8125 115.8984 105.19 134.2025 120.6075 110.246 135.3839 114.3701 123.3656 128.1296 108.5048 109.9986 109.4661 109.4671 110.4946 110.493 106.8632 127.3867 110.1927 122.4206 116.066 121.4314 122.5027 120.5711 120.216 119.2129 124.4364 115.4862 120.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 7 7 8 8 6 6 8 8 6 6 7 7 10 10 7 7 13 13 10 10 3 3 11 11 3 3 10 10 2 2 2 3 3 3 6 6 16 16 11 11 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 7 7 10 10 10 10 13 13 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 3 4 8 14 15 10 11 10 11 1 4 1 4 2 9 2 9 1 3 5 6 4 6 12 18 4 5 4 5 12 16 12 16 1 14 15 1 14 15 13 17 13 17 5 18 5 18 -0.0434 179.9558 0.062 -121.5262 121.6489 0.0101 -179.9989 179.9768 -0.0322 179.9876 -0.0118 0.0136 -179.9858 -0.0071 -179.9306 179.9565 0.0331 -179.9914 0.0077 179.9977 -0.0008 -179.9986 -0.0003 -0.0022 179.9991 -0.0062 179.9952 -179.9987 0.0027 -179.9924 0.0057 -0.0025 179.9956 -179.981 -59.0084 59.0461 -0.0623 120.9104 -121.0352 0.0002 179.9996 -179.9979 0.0015 0.0023 -179.999 -179.9971 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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= 4278 NPrTT= 22023 LenC2= 3970 LenP2D= 13925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.45D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00596 0.00890 0.01252 0.01417 0.01502 0.01617 0.01713 0.01837 0.01967 0.02042 0.02048 0.02172 0.02241 0.05323 0.06407 0.10950 0.11333 0.15835 0.16004 0.16026 0.17320 0.22105 0.23407 0.24564 0.24891 0.24943 0.24985 0.25247 0.26792 0.29948 0.31078 0.32493 0.32538 0.33709 0.33830 0.34766 0.34870 0.36061 0.37930 0.39254 0.41428 0.41809 0.44836 0.46039 0.52547 0.53316 0.59811 0.97788 RFO step: Lambda=-6.10866821D-06. 1 2 3 0.00158525 0.00000455 0.00000000 0.00000438 0.00000313 0.00000313 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.40144 3.60466 2.36662 2.66313 2.70059 2.65350 2.49265 2.71036 2.55428 2.58659 2.72754 2.64857 2.90954 2.08061 2.08062 2.67855 2.06516 2.68552 2.06720 2.06952 1.55976 1.84899 2.36659 2.06761 1.81420 2.00985 1.82873 2.33886 2.11559 1.96883 2.31546 1.99890 2.18904 2.18185 1.91229 1.91628 1.90435 1.90438 1.91329 1.91340 1.91207 2.19293 1.93396 2.15630 2.00830 2.13620 2.13868 2.10189 2.10057 2.08073 2.17445 2.01389 2.09485 0.00032 3.14155 -0.00068 -2.09791 2.09671 -0.00040 3.14133 3.14138 -0.00008 -3.14129 0.00060 0.00016 -3.14114 0.00094 3.14070 -3.14045 -0.00069 3.14146 -0.00050 -3.14135 0.00022 3.14158 0.00001 0.00001 3.14158 0.00012 -3.14149 -3.14158 -0.00001 3.14144 -0.00011 0.00000 -3.14155 3.14065 -1.05075 1.04875 0.00087 2.09266 -2.09103 0.00001 -3.14156 3.14156 -0.00002 -0.00002 -3.14159 3.14156 -0.00002 -0.00065 0.00049 -0.00049 0.00063 0.00031 -0.00040 -0.00001 0.00046 -0.00004 -0.00013 0.00001 -0.00037 -0.00056 -0.00001 -0.00002 -0.00018 -0.00003 -0.00015 -0.00004 0.00003 0.00018 -0.00011 -0.00013 0.00024 0.00017 -0.00004 0.00008 -0.00008 0.00000 -0.00030 0.00032 -0.00002 -0.00004 -0.00005 0.00010 -0.00022 -0.00014 -0.00013 0.00027 0.00023 -0.00001 0.00014 -0.00012 -0.00002 0.00004 -0.00009 0.00005 0.00004 -0.00003 0.00000 -0.00001 -0.00010 0.00011 -0.00001 0.00001 0.00002 -0.00009 0.00009 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00011 0.00018 -0.00003 -0.00017 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00244 0.00083 0.00065 -0.00030 -0.00207 -0.00009 0.00090 0.00020 0.00048 -0.00003 -0.00025 -0.00058 -0.00017 -0.00016 -0.00017 -0.00014 -0.00051 -0.00007 0.00010 -0.00020 0.00004 -0.00060 0.00056 -0.00059 -0.00004 -0.00036 -0.00009 0.00045 -0.00032 -0.00023 0.00055 0.00036 -0.00135 0.00099 -0.00103 -0.00107 -0.00108 0.00066 0.00068 0.00185 0.00006 0.00036 -0.00042 -0.00014 0.00024 -0.00009 0.00008 -0.00013 0.00004 0.00008 -0.00013 0.00004 0.00010 0.00000 -0.00020 0.00029 -0.00067 -0.00012 -0.00007 -0.00004 0.00001 0.00010 0.00018 0.00003 0.00011 0.00020 -0.00028 0.00029 -0.00019 -0.00005 -0.00015 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00004 0.00001 0.00002 -0.00023 -0.00177 0.00131 0.00025 -0.00129 0.00179 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00222 0.00159 -0.00066 0.00128 0.00100 -0.00005 0.00004 0.00072 -0.00025 -0.00044 -0.00003 -0.00071 -0.00144 -0.00003 -0.00007 -0.00017 0.00000 -0.00006 -0.00004 0.00000 0.00082 -0.00041 -0.00038 0.00079 0.00097 -0.00015 0.00064 -0.00037 -0.00028 -0.00094 0.00138 -0.00044 -0.00029 0.00032 -0.00002 -0.00065 -0.00143 -0.00145 0.00205 0.00152 -0.00008 0.00044 -0.00076 0.00032 0.00014 -0.00063 0.00049 0.00005 -0.00008 0.00003 -0.00009 -0.00066 0.00074 -0.00140 -0.00020 0.00293 0.00169 0.00351 0.00151 0.00091 0.00078 0.00018 -0.00129 -0.00226 -0.00071 -0.00168 -0.00416 0.00380 -0.00496 0.00300 0.00067 0.00188 -0.00089 -0.00081 0.00006 -0.00003 -0.00005 0.00002 -0.00050 -0.00042 0.00001 0.00009 0.00062 0.00045 -0.00006 -0.00023 0.00413 0.00324 0.00536 -0.00379 -0.00468 -0.00256 -0.00001 -0.00009 0.00016 0.00008 0.00007 0.00000 0.00015 0.00007 -0.00172 0.00403 0.00017 0.00193 0.00070 -0.00211 -0.00006 0.00161 -0.00004 0.00004 -0.00006 -0.00096 -0.00202 -0.00020 -0.00023 -0.00034 -0.00014 -0.00057 -0.00011 0.00009 0.00061 -0.00037 -0.00098 0.00135 0.00038 -0.00019 0.00028 -0.00045 0.00017 -0.00126 0.00114 0.00011 0.00007 -0.00104 0.00097 -0.00168 -0.00250 -0.00253 0.00270 0.00220 0.00175 0.00050 -0.00040 -0.00010 -0.00001 -0.00039 0.00040 0.00014 -0.00021 0.00007 -0.00001 -0.00078 0.00079 -0.00129 -0.00020 0.00273 0.00198 0.00285 0.00139 0.00084 0.00075 0.00020 -0.00119 -0.00207 -0.00068 -0.00156 -0.00396 0.00352 -0.00467 0.00282 0.00062 0.00172 -0.00082 -0.00075 0.00006 -0.00002 -0.00005 0.00002 -0.00046 -0.00038 0.00000 0.00008 0.00057 0.00041 -0.00005 -0.00021 0.00390 0.00146 0.00668 -0.00354 -0.00598 -0.00076 -0.00001 -0.00008 0.00014 0.00008 0.00007 0.00000 0.00013 0.00006 3.39972 3.60869 2.36679 2.66506 2.70129 2.65138 2.49260 2.71198 2.55424 2.58663 2.72748 2.64761 2.90751 2.08041 2.08039 2.67821 2.06503 2.68495 2.06709 2.06961 1.56038 1.84862 2.36561 2.06896 1.81458 2.00965 1.82901 2.33841 2.11576 1.96758 2.31660 1.99901 2.18910 2.18081 1.91326 1.91460 1.90185 1.90185 1.91599 1.91559 1.91382 2.19343 1.93356 2.15620 2.00830 2.13581 2.13908 2.10202 2.10037 2.08080 2.17444 2.01311 2.09564 -0.00097 3.14135 0.00206 -2.09592 2.09956 0.00099 -3.14101 -3.14106 0.00012 3.14071 -0.00148 -0.00052 3.14048 -0.00302 -3.13896 3.13807 0.00213 -3.14111 0.00122 3.14101 -0.00052 -3.14155 -0.00002 -0.00004 -3.14158 -0.00033 3.14131 -3.14158 0.00007 -3.14118 0.00030 -0.00005 3.14143 -3.13864 -1.04929 1.05543 -0.00267 2.08668 -2.09179 0.00000 3.14154 -3.14148 0.00006 0.00005 3.14159 -3.14149 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000652 0.000175 0.006793 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.463681e-06 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 1 1 2 3 3 3 4 4 5 5 6 6 8 9 9 11 11 12 12 13 7 9 8 6 7 8 7 10 10 13 10 11 9 14 15 12 16 13 17 18 1.8 1.9075 1.2524 1.4093 1.4291 1.4042 1.3191 1.4343 1.3517 1.3688 1.4433 1.4016 1.5397 1.101 1.101 1.4174 1.0928 1.4211 1.0939 1.0951 -DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 6 6 7 7 10 3 3 10 1 1 3 2 2 3 1 1 1 8 8 14 4 4 5 6 6 12 11 11 13 5 5 12 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 7 8 8 10 13 10 11 11 3 4 4 3 9 9 8 14 15 14 15 15 5 6 6 12 16 16 13 17 17 12 18 18 89.3679 105.9392 135.5956 118.4651 103.9462 115.1557 104.7787 134.0069 121.2143 112.8059 132.6658 114.5283 125.4225 125.011 109.5664 109.7947 109.1111 109.113 109.6233 109.6296 109.5533 125.6456 110.8075 123.5469 115.0672 122.3954 122.5374 120.4293 120.3539 119.2168 124.5867 115.3875 120.0259 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 7 7 7 7 7 8 8 6 6 8 8 6 6 7 7 10 10 7 7 13 13 10 10 3 3 11 11 3 3 10 10 2 2 2 3 3 3 6 6 16 16 11 11 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 7 7 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 7 7 10 10 10 10 13 13 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 3 4 8 14 15 10 11 10 11 1 4 1 4 2 9 2 9 1 3 5 6 4 6 12 18 4 5 4 5 12 16 12 16 1 14 15 1 14 15 13 17 13 17 5 18 5 0.0186 179.9978 -0.0387 -120.2012 120.1327 -0.0228 -180.0149 -180.0122 -0.0044 180.0176 0.0343 0.0092 180.026 0.0537 -180.0509 180.0653 -0.0394 -180.0078 -0.0288 180.0139 0.0128 -180.0009 0.0004 0.0004 -180.0006 0.0071 180.006 -179.9995 -0.0006 -180.0089 -0.0063 0.0 180.0026 -180.0542 -60.2034 60.0888 0.05 119.9007 -119.8071 0.0008 180.0017 -180.0019 -0.0009 -0.001 180.0 -180.002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.17009999999993 AuxInfo=1/0/N:12,11,13,9,6,8,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:18SO1NN2N2C3C3C3CC3C3C3C3HHHHH/rB:;;;;s3;s1s3s4;s2s3;s1s8;s4s5s6;s6;s11;s5s12;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.924326 0.000000 2.618057 2.317392 0.000000 2.833536 4.635699 2.322966 0.000000 5.218312 5.579188 3.582324 2.502273 0.000000 3.855198 3.116239 1.416630 2.371421 2.464977 0.000000 1.739838 3.585743 1.444796 1.318032 3.502291 2.276779 0.000000 2.746035 1.199802 1.429681 3.626041 4.984664 2.643143 2.465521 0.000000 1.833250 2.442043 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2.296390 2.463549 1.421116 0.000000 2.495197 2.824271 3.139571 4.638853 6.541920 4.488574 3.355536 2.172874 1.101012 5.209221 5.419151 6.730395 7.159758 0.000000 2.495226 2.823718 3.139018 4.638260 6.540945 4.487663 3.354978 2.172958 1.101015 5.208355 5.418117 6.729275 7.158660 1.798858 0.000000 5.650750 2.937510 2.967538 4.559587 4.010376 2.190869 4.266981 3.312909 4.845036 3.483381 1.092838 2.206731 3.468953 5.354626 5.353647 0.000000 7.311151 5.445527 4.724461 5.265969 3.434706 3.387320 5.603867 5.563103 7.004944 3.842305 2.184682 1.093913 2.175740 7.580946 7.579791 2.558105 0.000000 7.235470 6.774821 5.184166 4.553794 2.087632 3.826468 5.440564 6.427536 7.581539 3.273927 3.454047 2.185509 1.095143 8.240886 8.239751 4.378147 2.503080 0.000000 1.4999442 0.5623599 0.4100951 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= 144 144 144 145 146 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 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= 4278 NPrTT= 22023 LenC2= 3967 LenP2D= 13882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.45D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 144 144 145 145 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -944.342262123395 -943.732411527735 0.609850595660 -944.196655453867 -0.464243926132 -944.569680308266 -0.373024854400 -944.583098239698 -0.013417931432 -944.599719738741 -0.016621499042 -944.601140206400 -0.001420467659 -944.601376015950 -0.000235809550 -944.601403414062 -0.000027398111 -944.601405372606 -0.000001958545 -944.601367173446 0.000038199161 -944.601367115569 0.000000057876 -944.601367342408 -0.000000226839 -944.601367496223 -0.000000153815 -944.601367506544 -0.000000010321 -944.601367507857 -0.000000001313 -944.601367507926 -0.000000000069 -944.601367507919 0.000000000007 -944.601367507945 -0.000000000026 -944.601367508 19 9.415375574907e+02 -3.882012593037e+03 1.164535226197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.65231744e-01 -1.34431751e+00 -1.75878599e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.023732936 0.039039056 0.000004421 -0.001869385 -0.078936865 0.000034055 0.005446346 0.007962565 0.000005200 0.003000540 0.004578628 -0.000012596 -0.011958837 0.013130446 -0.000003278 -0.007699159 0.013219347 0.000021880 0.023152098 -0.024730849 0.000023808 0.021357071 0.068104148 -0.000125172 -0.022150468 -0.013236489 0.000029471 -0.005453435 -0.010962345 0.000005479 -0.014997554 -0.010025171 0.000004380 0.015421588 0.001151603 -0.000004884 0.010127820 -0.004664593 0.000001437 0.004748762 0.000040146 0.003030471 0.004735945 0.000055948 -0.003015555 0.000001086 -0.002140689 0.000000119 0.002377129 -0.001828380 -0.000000575 -0.002506610 -0.000756506 0.000001337 0.078936865 0.017651265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.611042321193 -944.611067760052 -0.000025438859 -944.611058867567 0.000008892485 -944.611094739396 -0.000035871829 -944.611096435332 -0.000001695936 -944.611096507647 -0.000000072315 -944.611096528124 -0.000000020477 -944.611096529934 -0.000000001810 -944.611096530059 -0.000000000125 -944.611096530102 -0.000000000043 -944.611096530105 -0.000000000004 -944.611096530 11 9.411624025448e+02 -3.869510356736e+03 1.158500864061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 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 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 -88.145675 -18.797535 -14.104945 -14.025744 -14.017621 -10.064787 -10.024738 -9.986241 -9.982673 -9.981431 -9.953355 -9.949903 -9.935386 -7.746317 -5.769346 -5.765093 -5.755098 -1.016686 -0.976347 -0.890933 -0.855830 -0.799546 -0.751127 -0.703089 -0.687162 -0.637273 -0.591726 -0.582850 -0.541171 -0.500446 -0.478357 -0.471604 -0.460884 -0.430103 -0.428073 -0.410954 -0.399769 -0.387862 -0.376812 -0.365289 -0.356187 -0.352379 -0.312296 -0.274101 -0.271861 -0.255057 -0.250408 -0.225133 -0.220815 -0.107106 -0.086149 -0.058389 -0.040908 -0.014490 -0.011067 0.063745 0.079910 0.092685 0.094674 0.117000 0.121897 0.136527 0.141983 0.149650 0.159931 0.176361 0.199810 0.210240 0.219932 0.229448 0.241573 0.246422 0.247339 0.253377 0.276982 0.285518 0.296533 0.299607 0.302578 0.318803 0.331449 0.339325 0.359491 0.360818 0.365458 0.374167 0.386038 0.408430 0.410072 0.431380 0.436196 0.462993 0.471339 0.502338 0.521260 0.538322 0.549569 0.555957 0.570662 0.578838 0.604015 0.620495 0.631069 0.638818 0.647378 0.667060 0.669374 0.721590 0.750000 0.758672 0.783422 0.812826 0.820346 0.868988 0.897488 0.918177 0.956355 0.966525 0.973019 1.023470 1.048487 1.049412 1.078950 1.126615 1.188693 1.213054 1.334950 1.378956 1.422522 1.476789 1.626446 5.070127 5.084833 5.159228 7.401809 22.307419 22.377780 22.421500 22.486534 22.544308 22.567264 22.604596 22.694901 31.449019 31.498952 31.536941 41.495387 191.660518 121.096034 29.117000 22.042732 22.046319 22.046088 15.957638 15.954237 15.953543 15.953490 15.955108 15.955976 15.955194 15.955567 18.393270 17.454375 17.459903 17.474344 2.303071 2.129008 1.936541 2.045303 1.817005 1.802980 1.753230 2.119338 1.632401 1.697433 1.964286 1.561911 1.639923 1.111045 1.556907 1.620009 1.109075 1.508510 2.118172 1.833557 1.436563 1.484897 1.650238 1.873534 1.357292 1.585898 1.485879 2.193474 1.652459 2.210706 1.717568 1.902168 1.980039 1.711418 2.159974 1.763800 2.117124 2.491691 1.514474 2.075035 1.554538 1.507010 1.795574 1.400893 1.972954 2.069367 1.452903 2.142348 1.396177 1.854021 1.225764 1.316212 1.348999 1.453998 1.613404 1.198393 2.169613 1.207801 1.763498 1.150728 1.304395 1.914979 2.246596 1.869498 1.363692 2.586106 1.360675 2.559569 1.724828 2.150304 1.514982 2.664999 1.512488 2.673286 2.891721 3.230309 2.309904 2.254283 2.560156 2.462026 2.603524 2.236754 2.855283 2.155411 2.160637 3.128315 1.795320 2.239349 2.030920 2.162109 2.368903 2.610496 2.585067 2.558593 2.612383 2.702100 3.018340 2.838014 2.923254 2.904366 2.818181 2.585271 2.808292 3.070314 2.587556 3.004886 2.600746 2.641893 2.662738 3.395327 3.965197 3.707544 4.068637 5.138923 13.836232 13.884612 13.870997 29.785249 57.405045 57.406323 57.408738 57.405252 57.387029 57.401392 57.393899 57.385426 80.074951 80.069136 80.067565 105.844771 495.269276 9.411624025448D+02 PT515.299S 2017-09-19T00:06:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C C C H H H H H 0.370182 -0.140752 -0.329900 0.050799 0.055551 0.341394 -0.190761 0.257763 -0.807690 -0.188879 -0.295722 -0.137960 -0.371697 0.312182 0.312103 0.281195 0.235996 0.246196 0.00000 -10.06479 -10.02474 -9.98624 -9.98267 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1.42252 1.47679 1.62645 5.07013 5.08483 5.15923 7.40181 22.30742 22.37778 22.42150 22.48653 22.54431 22.56726 22.60460 22.69490 31.44902 31.49895 31.53694 41.49539 191.66052 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 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 -88.14568 -18.79753 -14.10495 -14.02574 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-0.03154 -0.01031 -0.19026 -0.08738 0.00604 -0.09028 -0.05325 -0.02166 0.05774 -0.05561 0.02116 -0.02462 -0.06576 0.02626 -0.01305 -0.03851 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 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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1.13256 0.85911 0.98106 0.85766 1.31931 1.04111 1.00521 0.42907 0.20159 0.35649 1.15921 0.83092 0.83335 0.70695 0.98797 0.98772 1.12271 0.13753 0.06562 0.43127 1.15984 0.83021 0.89234 0.77743 0.89134 1.12618 0.88240 -0.13674 0.25460 0.27163 1.15978 0.83029 0.89371 0.75127 0.95241 1.13717 0.82698 -0.08081 0.20777 0.27111 1.17429 0.81404 0.76075 0.28327 0.79602 0.96158 0.85192 -0.09421 -0.11280 0.21221 1.17440 0.81413 0.77590 0.47332 0.91534 0.79926 0.83895 -0.01167 0.17434 0.23463 1.17455 0.81414 0.79517 0.21185 0.87107 0.87194 0.73594 0.13011 0.01982 0.14214 1.17430 0.81414 0.71850 0.84139 0.92034 0.76660 0.97782 0.16432 0.08327 0.30544 1.17434 0.81401 0.76915 0.40439 0.89212 0.85908 0.82359 0.01385 0.22674 0.22051 1.17438 0.81409 0.75398 0.54731 0.91605 0.94708 0.75144 0.02290 0.15365 0.21607 1.17440 0.81415 0.75649 0.51724 0.91744 0.92977 0.76211 -0.01610 0.03100 0.25032 1.17443 0.81416 0.76806 0.50607 0.94584 0.87776 0.75268 0.16640 0.13355 0.22497 0.50145 0.18906 0.50144 0.18898 0.50891 0.20692 0.51211 0.25310 0.51522 0.23534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C C C H H H H H 0.321892 -0.183169 -0.263249 0.050757 0.050318 0.352944 -0.188603 0.233271 -0.766126 -0.197782 -0.296947 -0.136832 -0.363931 0.309490 0.309578 0.284167 0.234782 0.249441 0.00000 -7.64741654e-01 -1.24884612e+00 -9.24534654e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9438 -3.1742 0.0000 3.7221 -65.4517 -96.0078 -81.8528 -10.5015 0.0048 0.0005 15.6524 -14.9037 -0.7487 -10.5015 0.0048 0.0005 44.2137 -44.5150 0.0968 35.7967 -29.1061 0.0370 12.7587 -11.2683 0.0427 -0.0027 -2060.9900 -1008.3197 -92.9719 56.6973 -0.1815 7.2177 0.0450 -0.2889 0.0643 -609.3138 -423.7115 -176.5598 0.0098 -0.0956 46.8686 0 -944.6110965 5.273E-9 3.722E-4 11.6371746,-11.0805432,-0.5566314,-7.8075831,0.0035813,0.0003453 C01 [X(C8H5N3O1S1)] -0.7647417 -1.2488461 -0.0000092 @ 0.000746769 0.000071682 -0.000001630 -0.000018579 0.000487795 -0.000084825 -0.001191644 -0.000485067 -0.000007036 -0.000335951 0.000026212 0.000048616 0.000082286 -0.000124639 -0.000000310 0.000777776 -0.000330175 -0.000030622 -0.000493420 0.000904033 -0.000067816 0.000077799 0.000220709 0.000228901 0.000224363 -0.001516702 -0.000078817 0.000539201 -0.000153833 -0.000005878 0.000026615 0.000262298 -0.000005491 -0.000155214 0.000134367 0.000003003 -0.000118502 -0.000192190 -0.000001520 -0.000054493 0.000269158 -0.000015489 -0.000028420 0.000254014 0.000017312 -0.000050585 0.000053251 0.000000113 -0.000036603 0.000016482 0.000001818 0.000008601 0.000102606 -0.000000329 186.17009999999993 AuxInfo=1/0/N:12,11,13,9,6,8,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:18SO1NN2N2C3C3C3CC3C3C3C3HHHHH/rB:;;;;s3;s1s3s4;s2s3;s1s8;s4s5s6;s6;s11;s5s12;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000181930 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.17009999999993 0 1 AuxInfo=1/0/N:12,11,13,9,6,8,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:18SO1NN2N2C3C3C3CC3C3C3C3HHHHH/rB:;;;;s3;s1s3s4;s2s3;s1s8;s4s5s6;s6;s11;s5s12;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32392.inp" -scrdir="/scratch/" chk=000181930-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 000181930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001595 0.000382 0.006638 0.001649 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.450369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.2359942703 148 344 148 49 49 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 0 186.17009999999993 AuxInfo=1/0/N:12,11,13,9,6,8,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:18SO1NN2N2C3C3C3CC3C3C3C3HHHHH/rB:;;;;s3;s1s3s4;s2s3;s1s8;s4s5s6;s6;s11;s5s12;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.048402 0.000000 2.697459 2.361905 0.000000 2.863203 4.670450 2.312431 0.000000 5.242298 5.598211 3.563342 2.478643 0.000000 3.924964 3.137038 1.409269 2.368779 2.463025 0.000000 1.799964 3.617581 1.429092 1.319054 3.479748 2.265941 0.000000 2.828128 1.252363 1.404169 3.595484 4.939628 2.604840 2.434516 0.000000 1.907505 2.480227 2.406305 3.927234 5.848448 3.808310 2.608195 1.539659 0.000000 3.961695 4.444307 2.259873 1.434261 1.351665 1.443350 2.170008 3.658864 4.498688 0.000000 5.250060 3.412890 2.587455 3.691413 2.917545 1.401565 3.657619 3.386263 4.820926 2.478789 0.000000 6.278221 4.829791 3.763797 4.172200 2.470112 2.378415 4.542836 4.746780 6.115100 2.750550 1.417424 0.000000 6.230930 5.706787 4.094810 3.667532 1.368766 2.731358 4.430966 5.332705 6.496280 2.296390 2.463548 1.421115 0.000000 2.495197 2.824271 3.139571 4.638853 6.541920 4.488575 3.355537 2.172875 1.101012 5.209221 5.419152 6.730395 7.159758 0.000000 2.495227 2.823718 3.139018 4.638260 6.540946 4.487663 3.354978 2.172958 1.101016 5.208355 5.418117 6.729275 7.158660 1.798858 0.000000 5.650750 2.937511 2.967539 4.559587 4.010377 2.190869 4.266982 3.312910 4.845035 3.483381 1.092838 2.206731 3.468953 5.354626 5.353647 0.000000 7.311151 5.445528 4.724461 5.265969 3.434706 3.387320 5.603867 5.563103 7.004944 3.842305 2.184682 1.093913 2.175739 7.580947 7.579791 2.558105 0.000000 7.235469 6.774822 5.184167 4.553794 2.087632 3.826468 5.440564 6.427537 7.581538 3.273928 3.454046 2.185509 1.095143 8.240887 8.239752 4.378147 2.503080 0.000000 C8H5N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.17009999999993 AuxInfo=1/0/N:12,11,13,9,6,8,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:18SO1NN2N2C3C3C3CC3C3C3C3HHHHH/rB:;;;;s3;s1s3s4;s2s3;s1s8;s4s5s6;s6;s11;s5s12;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 1.4999439 0.5623600 0.4100951 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= 4278 NPrTT= 22023 LenC2= 3967 LenP2D= 13882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.45D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -944.350290242992 -943.429203381491 0.921086861501 -944.023429480256 -0.594226098765 -944.560207573787 -0.536778093532 -944.583456229902 -0.023248656115 -944.606834761870 -0.023378531968 -944.610403005541 -0.003568243671 -944.611042578350 -0.000639572809 -944.611095049034 -0.000052470684 -944.611100226898 -0.000005177864 -944.611141211571 -0.000040984673 -944.611140845195 0.000000366376 -944.611141413506 -0.000000568311 -944.611141498807 -0.000000085301 -944.611141523134 -0.000000024327 -944.611141526740 -0.000000003606 -944.611141526855 -0.000000000114 -944.611141526875 -0.000000000020 -944.611141526870 0.000000000005 -944.611141527 19 9.411622178651e+02 -3.869510031812e+03 1.158500678150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 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= 8.51D-15 1.75D-09 XBig12= 4.85D+02 1.40D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.51D-15 1.75D-09 XBig12= 1.26D+02 2.09D+00. 54 vectors produced by pass 2 Test12= 8.51D-15 1.75D-09 XBig12= 1.73D+00 1.91D-01. 54 vectors produced by pass 3 Test12= 8.51D-15 1.75D-09 XBig12= 2.58D-03 9.39D-03. 52 vectors produced by pass 4 Test12= 8.51D-15 1.75D-09 XBig12= 1.29D-06 2.24D-04. 15 vectors produced by pass 5 Test12= 8.51D-15 1.75D-09 XBig12= 1.74D-10 1.39D-06. 2 vectors produced by pass 6 Test12= 8.51D-15 1.75D-09 XBig12= 4.05D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.759 -0.104 127.186 -0.001 0.004 50.652 381.765 9.755 315.506 0.000 0.023 77.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.100S 2017-09-19T00:09:49.000+02:00 -88.14567 -18.79754 -14.10494 -14.02574 -14.01763 -10.06479 -10.02474 -9.98625 -9.98267 -9.98144 -9.95336 -9.94991 -9.93539 -7.74632 -5.76935 -5.76509 -5.75510 -1.01669 -0.97635 -0.89094 -0.85583 -0.79955 -0.75113 -0.70309 -0.68716 -0.63727 -0.59173 -0.58285 -0.54117 -0.50045 -0.47836 -0.47161 -0.46089 -0.43010 -0.42807 -0.41096 -0.39977 -0.38786 -0.37682 -0.36529 -0.35619 -0.35239 -0.31229 -0.27410 -0.27187 -0.25505 -0.25041 -0.22513 -0.22082 -0.10711 -0.08615 -0.05840 -0.04091 -0.01450 -0.01107 0.06374 0.07991 0.09266 0.09463 0.11694 0.12190 0.13654 0.14198 0.14964 0.15993 0.17632 0.19975 0.21019 0.21995 0.22943 0.24156 0.24641 0.24729 0.25337 0.27692 0.28541 0.29654 0.29960 0.30255 0.31876 0.33143 0.33935 0.35949 0.36080 0.36543 0.37416 0.38604 0.40842 0.41007 0.43140 0.43619 0.46300 0.47133 0.50234 0.52129 0.53831 0.54957 0.55594 0.57071 0.57885 0.60400 0.62048 0.63109 0.63885 0.64737 0.66705 0.66938 0.72165 0.74999 0.75870 0.78346 0.81285 0.82036 0.86894 0.89749 0.91817 0.95634 0.96651 0.97306 1.02337 1.04847 1.04941 1.07889 1.12660 1.18866 1.21307 1.33495 1.37891 1.42251 1.47678 1.62642 5.07011 5.08484 5.15920 7.40181 22.30741 22.37777 22.42150 22.48653 22.54430 22.56726 22.60459 22.69490 31.44902 31.49894 31.53694 41.49538 191.66052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C C C H H H H H 0.321948 -0.183083 -0.263133 0.050712 0.050426 0.352882 -0.188654 0.233153 -0.766133 -0.198018 -0.296862 -0.136781 -0.363950 0.309490 0.309579 0.284193 0.234789 0.249441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N C C C C C C C C 0.321948 -0.183083 -0.263133 0.050712 0.050426 0.352882 -0.188654 0.233153 -0.147064 -0.198018 -0.012669 0.098008 -0.114509 0.00000 6.19277910e-01 1.32695519e+00 7.51231182e-05 1.94759140e+02 -1.04159232e-01 1.27185623e+02 -5.77362318e-04 4.06925363e-03 5.06518783e+01 -0.0022 -0.0015 -0.0003 0.4603 10.0135 11.3192 101.8910 107.9061 120.2470 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 101.8908 107.9033 120.2469 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