Gaussian 09 GINC-KIMIK2025 CBGUSER 000188540 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.12949999999995 0 1 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26980.inp" -scrdir="/scratch/" chk=000188540.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 6 6 6 8 8 8 9 9 10 10 11 11 9 10 11 19 12 20 12 7 7 8 9 10 12 13 11 14 15 16 17 18 1.8302 1.8234 1.4254 0.9843 1.3737 0.9977 1.2029 1.193 1.3444 1.4873 1.4839 1.5257 1.5364 1.131 1.5367 1.1219 1.1073 1.1085 1.1089 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 9 11 12 7 7 8 5 6 6 6 10 10 12 1 1 1 6 6 11 1 1 1 8 8 15 2 2 2 9 9 17 3 3 4 1 2 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 19 20 8 9 9 6 10 12 13 12 13 13 6 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 8 8 96.0956 110.6717 112.9956 117.8225 126.7877 115.3429 118.4821 108.4369 109.7784 109.5377 110.2275 111.003 107.8502 105.2323 107.9963 109.7004 112.9468 110.2264 110.5505 106.4524 109.5954 109.4409 113.1862 111.4675 106.6813 107.976 111.2372 103.9284 112.9706 111.0091 109.3469 120.7835 107.6236 131.5925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 10 9 9 9 19 19 19 20 20 8 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 12 12 12 13 13 13 6 6 10 10 13 13 1 1 1 6 6 6 14 14 14 1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 6 11 14 8 15 16 9 17 18 4 8 5 5 10 12 13 10 12 13 1 11 14 1 11 14 1 15 16 1 15 16 1 15 16 3 4 3 4 3 4 2 17 18 2 17 18 2 17 18 -2.0675 118.8172 -120.6286 -14.697 -137.4416 105.8937 -85.4131 39.0775 156.6305 0.3568 -179.8418 -179.1646 -1.7842 145.7785 -93.7453 24.5004 -31.9004 88.5759 -153.1784 -157.5455 84.8732 -39.338 19.8911 -97.6902 138.0986 27.3669 147.8249 -91.911 -92.83 27.628 147.892 147.738 -91.804 28.46 156.4901 -23.738 -84.1248 95.6471 37.2043 -143.0239 50.5742 -72.8714 163.8831 166.52 43.0744 -80.1711 -69.4466 167.1078 43.8623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 120 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 20 20 20 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= 21596 LenC2= 4029 LenP2D= 13865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00174 0.00295 0.00498 0.01282 0.01512 0.02016 0.03785 0.03946 0.04188 0.04555 0.04660 0.05045 0.05359 0.05950 0.05997 0.06222 0.07293 0.08080 0.10079 0.11022 0.11310 0.13837 0.13909 0.15700 0.15886 0.16830 0.19056 0.20217 0.21117 0.22847 0.23733 0.23946 0.26044 0.26780 0.28538 0.29181 0.29439 0.31126 0.31792 0.32454 0.32624 0.32777 0.32824 0.32968 0.34367 0.41807 0.44382 0.46568 0.48318 0.50128 0.50911 0.75547 1.02974 RFO step: Lambda=-2.76879550D-07. 1 2 3 0.00165172 0.00000182 0.00000000 0.00000147 0.00000054 0.00000054 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.64497 3.59716 2.76431 1.87488 2.64113 1.88094 2.35183 2.41430 2.65251 2.77189 2.78338 2.92937 2.90767 2.09050 2.92359 2.08594 2.07583 2.07864 2.08712 2.08414 1.60794 1.89923 1.91872 2.02753 2.16251 2.05669 1.99101 1.85833 1.96162 1.87871 1.96835 1.93283 1.86300 1.82471 1.92248 1.90380 1.99872 1.89657 1.91416 1.84739 1.89943 1.89258 1.96090 1.92922 1.93107 1.92221 1.96389 1.83975 1.92824 1.89852 1.90826 2.15059 1.90516 2.22696 0.03046 2.18591 -1.99551 -0.37326 -2.48444 1.69708 -1.33731 0.82241 2.90082 0.00891 -3.10186 -3.01734 -0.16954 2.18996 -1.92984 0.11667 -0.67636 1.48703 -2.74965 -2.47152 1.70623 -0.44052 0.37175 -1.73369 2.40274 0.61937 2.69023 -1.42650 -1.53984 0.53101 2.69747 2.65687 -1.55546 0.61100 -3.11902 0.05511 -1.01806 2.15607 1.10834 -2.00072 1.01225 -1.16803 3.02044 3.06268 0.88240 -1.21232 -1.08327 3.01964 0.92492 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 -0.00013 -0.00002 0.00003 -0.00004 -0.00014 0.00015 -0.00002 -0.00006 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00022 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00008 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00012 -0.00005 -0.00001 -0.00003 0.00001 -0.00005 -0.00009 0.00039 -0.00010 -0.00030 0.00031 -0.00008 -0.00004 -0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00010 0.00000 0.00022 -0.00023 -0.00005 0.00009 0.00019 0.00006 0.00013 0.00001 -0.00015 -0.00028 0.00022 0.00002 -0.00009 -0.00016 0.00021 0.00002 -0.00002 0.00013 0.00002 -0.00012 0.00007 0.00006 -0.00015 -0.00005 -0.00005 -0.00018 0.00018 0.00008 0.00001 -0.00022 0.00008 0.00015 -0.00130 -0.00108 -0.00126 0.00136 0.00119 0.00143 0.00074 0.00090 0.00077 0.00001 -0.00025 0.00068 0.00000 -0.00073 -0.00080 -0.00044 -0.00007 -0.00013 0.00022 0.00182 0.00180 0.00166 0.00107 0.00105 0.00091 -0.00103 -0.00088 -0.00099 -0.00114 -0.00099 -0.00110 -0.00113 -0.00099 -0.00109 -0.00256 -0.00282 -0.00250 -0.00276 -0.00278 -0.00305 0.00038 0.00035 0.00018 0.00048 0.00045 0.00028 0.00065 0.00062 0.00045 0.00019 -0.00001 0.00007 0.00002 -0.00007 -0.00009 -0.00006 -0.00013 0.00027 -0.00007 -0.00037 0.00043 -0.00018 -0.00009 -0.00008 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00025 -0.00003 -0.00003 0.00036 0.00004 0.00012 0.00018 -0.00035 -0.00022 0.00024 0.00007 -0.00011 -0.00003 0.00043 -0.00004 -0.00032 0.00001 0.00026 -0.00001 -0.00006 -0.00026 0.00007 -0.00019 -0.00008 0.00015 0.00017 0.00001 -0.00007 0.00025 -0.00029 0.00003 -0.00075 -0.00025 -0.00073 0.00072 0.00065 0.00041 0.00070 0.00073 0.00070 -0.00021 0.00008 0.00066 -0.00053 -0.00133 -0.00167 -0.00119 -0.00022 -0.00056 -0.00008 0.00197 0.00182 0.00196 0.00073 0.00057 0.00072 -0.00042 -0.00014 -0.00029 -0.00038 -0.00009 -0.00024 -0.00030 -0.00001 -0.00016 0.00149 0.00179 0.00137 0.00167 0.00105 0.00135 -0.00037 -0.00026 -0.00028 -0.00007 0.00004 0.00001 -0.00007 0.00005 0.00002 0.00014 0.00011 0.00002 0.00001 -0.00010 -0.00008 -0.00011 -0.00022 0.00065 -0.00017 -0.00067 0.00074 -0.00025 -0.00013 -0.00012 0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00011 -0.00001 0.00019 -0.00047 -0.00007 0.00007 0.00055 0.00009 0.00025 0.00019 -0.00050 -0.00050 0.00046 0.00009 -0.00020 -0.00019 0.00064 -0.00002 -0.00034 0.00014 0.00028 -0.00013 0.00001 -0.00020 -0.00008 -0.00024 -0.00013 -0.00002 0.00035 0.00009 -0.00006 0.00003 -0.00021 0.00018 -0.00205 -0.00134 -0.00199 0.00207 0.00183 0.00184 0.00144 0.00163 0.00147 -0.00020 -0.00017 0.00135 -0.00053 -0.00207 -0.00247 -0.00164 -0.00029 -0.00069 0.00014 0.00380 0.00361 0.00362 0.00181 0.00162 0.00162 -0.00145 -0.00102 -0.00128 -0.00152 -0.00109 -0.00134 -0.00143 -0.00100 -0.00125 -0.00107 -0.00103 -0.00113 -0.00109 -0.00174 -0.00170 0.00001 0.00010 -0.00010 0.00040 0.00049 0.00029 0.00058 0.00067 0.00047 3.64511 3.59727 2.76432 1.87489 2.64103 1.88086 2.35172 2.41408 2.65317 2.77171 2.78271 2.93011 2.90742 2.09037 2.92346 2.08598 2.07583 2.07867 2.08709 2.08414 1.60805 1.89922 1.91891 2.02706 2.16243 2.05676 1.99156 1.85842 1.96188 1.87890 1.96786 1.93233 1.86347 1.82480 1.92229 1.90361 1.99937 1.89655 1.91382 1.84753 1.89972 1.89245 1.96090 1.92902 1.93098 1.92197 1.96376 1.83972 1.92860 1.89861 1.90820 2.15062 1.90495 2.22714 0.02841 2.18458 -1.99750 -0.37119 -2.48260 1.69892 -1.33587 0.82403 2.90229 0.00871 -3.10203 -3.01599 -0.17007 2.18789 -1.93230 0.11503 -0.67665 1.48634 -2.74950 -2.46772 1.70984 -0.43691 0.37356 -1.73207 2.40437 0.61792 2.68921 -1.42777 -1.54136 0.52993 2.69613 2.65544 -1.55646 0.60975 -3.12009 0.05408 -1.01919 2.15498 1.10660 -2.00242 1.01226 -1.16793 3.02034 3.06308 0.88289 -1.21202 -1.08269 3.02031 0.92539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000039 0.007356 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.805061e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 6 6 6 8 8 8 9 9 10 10 11 11 9 10 11 19 12 20 12 7 7 8 9 10 12 13 11 14 15 16 17 18 1.9288 1.9035 1.4628 0.9921 1.3976 0.9954 1.2445 1.2776 1.4036 1.4668 1.4729 1.5502 1.5387 1.1062 1.5471 1.1038 1.0985 1.1 1.1045 1.1029 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 9 11 12 7 7 8 5 6 6 6 10 10 12 1 1 1 6 6 11 1 1 1 8 8 15 2 2 2 9 9 17 3 3 4 1 2 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 19 20 8 9 9 6 10 12 13 12 13 13 6 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 8 8 92.1283 108.818 109.9346 116.1692 123.9024 117.8397 114.0765 106.4743 112.3928 107.6419 112.7784 110.7427 106.7422 104.5482 110.1502 109.0797 114.5184 108.6653 109.673 105.8476 108.8295 108.4369 112.3511 110.5364 110.6419 110.1345 112.5227 105.4097 110.4802 108.7774 109.3351 123.2199 109.1577 127.5952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 10 9 9 9 19 19 19 20 20 8 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 12 12 12 13 13 13 6 6 10 10 13 13 1 1 1 6 6 6 14 14 1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 6 11 14 8 15 16 9 17 18 4 8 5 5 10 12 13 10 12 13 1 11 14 1 11 14 1 15 16 1 15 16 1 15 16 3 4 3 4 3 4 2 17 18 2 17 18 2 17 1.7453 125.2435 -114.3344 -21.3865 -142.3476 97.2353 -76.6221 47.1204 166.2045 0.5105 -177.7237 -172.8807 -9.7138 125.4753 -110.5714 6.6847 -38.7526 85.2007 -157.5432 -141.6075 97.7597 -25.2401 21.2997 -99.333 137.6671 35.4875 154.1387 -81.7323 -88.2265 30.4247 154.5537 152.2276 -89.1211 35.0078 -178.7067 3.1576 -58.3306 123.5338 63.503 -114.6327 57.9976 -66.9231 173.0582 175.4788 50.558 -69.4607 -62.0666 173.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.886665 0.000000 4.457737 5.921433 0.000000 3.791002 4.140409 2.241764 0.000000 4.476309 4.636015 5.363941 4.481218 0.000000 2.641767 3.719946 3.614318 2.918610 2.181789 0.000000 3.932445 4.653703 4.238726 3.668094 1.192990 1.344363 0.000000 2.688573 4.482661 2.350691 2.502237 3.519465 1.487268 2.426042 0.000000 1.830221 2.396942 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0.05434 0.04043 -0.31321 0.33558 0.07094 0.05998 -0.31084 -0.03571 0.00852 -0.01589 -0.01967 -0.01927 -0.02635 -0.05630 0.02837 0.04597 -0.01657 -0.01350 -0.00249 0.00117 0.00260 0.00473 -0.00386 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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0.41112 0.43519 0.87039 1.13229 0.85955 0.94373 0.89079 1.12079 1.12551 1.21513 0.39136 0.33221 0.41772 1.13231 0.85944 0.95030 0.87603 1.06371 1.24682 1.15609 0.26947 0.48691 0.37220 1.13246 0.85920 0.97603 0.82837 1.24725 1.03807 1.12709 0.39793 0.31152 0.26934 1.13255 0.85901 0.98226 0.89659 1.17317 1.09685 1.09782 0.29273 0.31748 0.36091 1.15940 0.83078 0.84548 0.66019 0.94002 1.00391 1.08679 0.11189 0.17653 0.27513 1.16020 0.82982 0.94776 0.79535 1.13567 0.83273 0.82133 0.15506 0.10381 0.17794 1.17434 0.81405 0.73500 0.58319 0.86106 0.84450 0.89528 0.09424 0.00521 0.11934 1.17441 0.81402 0.72638 0.73757 0.83281 0.81659 0.93712 0.10369 0.10067 0.21603 1.17424 0.81418 0.71611 0.80104 0.83096 0.88552 0.96717 0.10482 0.12341 0.32736 1.17438 0.81422 0.74658 0.58375 0.83736 0.88852 0.87622 0.11471 0.14366 0.13923 1.17461 0.81393 0.81429 0.19497 0.79771 0.76303 0.89989 0.06663 0.15158 0.12028 0.49309 0.19438 0.49903 0.17902 0.50480 0.20419 0.50780 0.19537 0.50591 0.22165 0.51231 0.24717 0.48612 0.15881 0.46715 0.14475 4.0378 -3.6204 -1.6509 5.6689 -80.0925 -80.9249 -78.2271 -1.1558 -4.4787 -3.6675 -0.3443 -1.1768 1.5211 -1.1558 -4.4787 -3.6675 127.0552 29.4157 -31.3182 29.7436 15.5711 -18.2453 34.4830 -9.8675 -21.1532 -3.0439 -1345.7650 -787.4453 -649.2103 31.8318 -103.3158 -12.9280 -104.9705 17.9599 -86.5742 -349.9742 -263.0791 -269.1261 -3.6130 29.6827 10.9314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.146569 0.000000 4.219012 5.992282 0.000000 4.053194 4.509282 2.325534 0.000000 4.456333 4.595612 5.775627 4.633569 0.000000 2.705017 3.799625 3.700834 2.881310 2.250699 0.000000 3.970127 4.759723 4.603853 3.758972 1.277593 1.403650 0.000000 2.763699 4.663452 2.394228 2.500581 3.571424 1.466820 2.436768 0.000000 1.928833 2.468065 4.498763 3.469498 2.754412 1.472903 2.538904 2.517716 0.000000 1.903535 4.711254 2.924286 3.601581 4.456158 2.417475 3.514021 1.550158 2.759810 0.000000 2.858292 1.462808 4.913142 3.268569 3.510967 2.540515 3.489834 3.477845 1.547095 3.915340 0.000000 3.508706 4.845266 1.397628 1.244536 4.545007 2.497732 3.465565 1.538673 3.304895 2.572439 3.635803 0.000000 3.719710 5.677656 2.642182 3.132418 3.693777 2.087793 2.433550 1.106243 3.397833 2.200334 4.433431 2.138211 0.000000 2.516105 2.737958 5.499684 4.500749 2.422824 2.104412 2.655985 3.329780 1.103832 3.451569 2.182148 4.321352 4.025022 0.000000 2.485933 5.295308 2.512440 3.760209 5.491336 3.356388 4.485253 2.214669 3.660198 1.098483 4.586624 2.670441 2.763752 4.447768 0.000000 2.481484 5.393869 3.740548 4.552854 4.509781 2.855654 3.623462 2.192998 3.272208 1.099967 4.648102 3.481745 2.409235 3.665373 1.807900 0.000000 3.103252 2.144143 4.206003 2.404794 4.131603 2.753258 3.828961 3.292317 2.192948 3.860159 1.104457 2.985387 4.280949 3.098280 4.319677 4.770439 0.000000 3.835395 2.052688 5.569220 3.673402 3.124266 2.867251 3.398031 4.038599 2.169866 4.729174 1.102881 4.205680 4.838487 2.456405 5.484367 5.369015 1.800769 0.000000 2.807188 0.992143 5.752103 4.539904 5.260998 4.094180 5.239677 4.679781 2.778777 4.479826 2.015052 4.770909 5.755783 3.220165 4.894666 5.226382 2.341979 2.874215 0.000000 4.949617 6.388970 0.995350 2.421127 6.476041 4.455014 5.343638 3.276014 5.179386 3.849026 5.342699 1.972991 3.539984 6.228218 3.360685 4.714917 4.483417 5.963332 6.120954 0.000000 0.9106847 0.6847624 0.5796502 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 21596 LenC2= 4018 LenP2D= 13755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.70D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1002.62240667919 -1002.38687018961 0.235536489579 -1002.78464256099 -0.397772371381 -1002.78408636178 0.000556199215 -1002.87762489836 -0.093538536584 -1002.88694873126 -0.009323832895 -1002.88941489507 -0.002466163809 -1002.88962613131 -0.000211236248 -1002.88964654934 -0.000020418027 -1002.88964747200 -0.000000922656 -1002.88971992361 -0.000072451614 -1002.88972004535 -0.000000121738 -1002.88971991635 0.000000128993 -1002.88972014899 -0.000000232638 -1002.88972018029 -0.000000031302 -1002.88972018121 -0.000000000919 -1002.88972018128 -0.000000000070 -1002.88972018130 -0.000000000020 -1002.88972018132 -0.000000000013 -1002.88972018 19 1.000154246866e+03 -4.107755125429e+03 1.233100017288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58857815e+00 -1.42436095e+00 -6.49496469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026364943 -0.032991376 -0.011425326 -0.027340478 -0.007427403 -0.011179343 0.026563365 -0.012233235 0.003243676 -0.038073684 0.036748417 -0.045222974 -0.097493380 0.070147154 0.032242791 -0.005567868 -0.039150119 -0.019663822 0.110697865 -0.042279464 -0.008574429 0.012228618 0.021124843 0.010172445 -0.002178103 0.023077282 0.013121216 0.016980960 -0.016911883 0.011169355 0.001411041 0.020051223 -0.002955300 0.030910793 -0.026814755 0.038783788 -0.013359277 0.001815772 -0.012018277 0.008578235 0.000883485 -0.007997343 -0.001055921 0.005077567 0.001147430 0.000080381 0.004784989 -0.002006890 0.001069025 -0.000289021 0.007772655 0.006011296 -0.002093759 0.002765533 0.001598469 -0.003695024 -0.001382016 -0.004696395 0.000175307 0.002006830 0.110697865 0.027825767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.91762293571 -1002.91765765723 -0.000034721523 -1002.91765734129 0.000000315939 -1002.91765772358 -0.000000382282 -1002.91765794813 -0.000000224552 -1002.91765822769 -0.000000279558 -1002.91765823134 -0.000000003656 -1002.91765823160 -0.000000000262 -1002.91765823167 -0.000000000066 -1002.91765823167 0.000000000001 -1002.91765823 10 9.993128465085e+02 -4.069967485776e+03 1.214739807963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -88.108966 -18.846296 -18.804538 -18.801415 -18.771608 -14.134592 -14.092677 -10.074561 -10.005857 -9.989673 -9.966412 -9.958407 -7.709510 -5.732993 -5.728728 -5.717944 -1.066272 -1.053913 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22730 0.97825 1.00822 1.07915 0.86990 1.79205 1.79249 1.80971 0.21228 0.21240 0.20934 0.61300 0.61580 0.84203 0.46460 0.48446 0.87264 1.13237 0.85947 0.94893 0.90638 1.08315 1.09609 1.25243 0.38206 0.31418 0.45421 1.13236 0.85939 0.95341 0.88843 1.10527 1.21078 1.13174 0.33720 0.44575 0.35010 1.13256 0.85912 0.98025 0.85377 1.17441 1.04713 1.14918 0.40120 0.28128 0.32748 1.13273 0.85890 0.99094 0.92906 1.06606 1.06152 1.16916 0.27034 0.36050 0.40481 1.15943 0.83077 0.84562 0.68876 0.94757 1.03291 1.02783 0.08993 0.23833 0.20908 1.16055 0.82954 0.96867 0.84499 1.06072 0.80092 0.80919 0.13615 0.14938 0.17063 1.17432 0.81406 0.73650 0.57924 0.85087 0.85272 0.90944 0.07863 0.01383 0.12320 1.17447 0.81404 0.72764 0.74005 0.83364 0.78119 0.93838 0.09868 0.11548 0.19738 1.17434 0.81419 0.71877 0.80331 0.80864 0.87096 0.95881 0.13550 0.11826 0.29987 1.17442 0.81423 0.74818 0.58575 0.79617 0.90574 0.88156 0.08272 0.15144 0.14565 1.17469 0.81397 0.81324 0.22215 0.76878 0.78047 0.87126 0.10860 0.11540 0.12916 0.50248 0.18774 0.50373 0.17741 0.50586 0.19110 0.51002 0.19823 0.51016 0.24134 0.51270 0.24232 0.48564 0.16509 0.46894 0.13745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N C C C C C H H H H H H H H 0.175290 -0.429277 -0.414433 -0.206370 -0.244030 -0.070231 0.069246 -0.132808 -0.420953 -0.702642 -0.285867 0.202275 0.309774 0.318861 0.303033 0.291756 0.248504 0.244976 0.349279 0.393618 0.00000 1.67936876e+00 -1.46487894e+00 -6.94805784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2685 -3.7234 -1.7660 5.9332 -79.6747 -82.0571 -79.3596 -0.0788 -2.3551 -2.5588 0.6891 -1.6933 1.0042 -0.0788 -2.3551 -2.5588 126.7813 41.4804 -39.8203 26.2579 7.3180 -17.9296 40.1865 -13.1322 -14.3592 0.2311 -1387.6273 -782.3967 -734.8508 77.7271 -75.4865 9.8098 -93.1175 23.9825 -93.1783 -358.7603 -284.8575 -283.4142 10.4789 37.2975 20.6038 0 -1002.9176582 8.75E-9 7.053E-5 0.512317,-1.2589412,0.7466242,-0.058605,-1.750979,-1.902442 C01 [X(C5H8N2O4S1)] 1.6793688 -1.4648789 -0.6948058 @ 0.000002982 0.000019073 0.000009505 -0.000005170 -0.000041794 0.000002614 -0.000014863 0.000056008 -0.000017724 0.000042721 -0.000092948 0.000079987 0.000063694 0.000043603 0.000050486 -0.000038573 -0.000117362 -0.000054583 -0.000141485 0.000013394 -0.000040439 0.000107623 0.000312766 0.000064619 0.000150748 0.000054554 0.000013434 -0.000070999 -0.000206796 -0.000064074 0.000019882 0.000001296 0.000016064 -0.000083139 -0.000004444 -0.000123633 -0.000056976 -0.000046914 -0.000014990 0.000000151 0.000022374 -0.000003958 0.000017035 0.000010977 0.000028370 0.000011492 0.000021494 0.000030636 -0.000012974 0.000001965 -0.000023674 0.000004334 -0.000012451 -0.000009781 0.000002750 0.000000571 0.000022876 0.000000766 -0.000035366 0.000034266 184.12949999999995 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000188540 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.12949999999995 0 1 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27641.inp" -scrdir="/scratch/" chk=000188540-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000103 0.039558 0.017106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.613815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.9971908696 144 332 144 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.146569 0.000000 4.219012 5.992281 0.000000 4.053194 4.509282 2.325533 0.000000 4.456333 4.595611 5.775627 4.633570 0.000000 2.705018 3.799625 3.700834 2.881311 2.250699 0.000000 3.970126 4.759722 4.603852 3.758972 1.277593 1.403649 0.000000 2.763699 4.663452 2.394228 2.500581 3.571424 1.466820 2.436767 0.000000 1.928833 2.468065 4.498763 3.469498 2.754413 1.472904 2.538904 2.517717 0.000000 1.903535 4.711254 2.924285 3.601580 4.456158 2.417476 3.514021 1.550158 2.759810 0.000000 2.858292 1.462808 4.913141 3.268569 3.510968 2.540516 3.489834 3.477845 1.547095 3.915340 0.000000 3.508706 4.845266 1.397628 1.244535 4.545008 2.497733 3.465565 1.538673 3.304896 2.572439 3.635803 0.000000 3.719710 5.677656 2.642182 3.132418 3.693777 2.087793 2.433550 1.106242 3.397834 2.200334 4.433431 2.138211 0.000000 2.516105 2.737958 5.499683 4.500750 2.422824 2.104412 2.655984 3.329780 1.103832 3.451569 2.182149 4.321352 4.025022 0.000000 2.485933 5.295308 2.512440 3.760209 5.491336 3.356388 4.485252 2.214668 3.660198 1.098483 4.586623 2.670441 2.763752 4.447767 0.000000 2.481484 5.393869 3.740548 4.552854 4.509781 2.855654 3.623461 2.192997 3.272208 1.099967 4.648102 3.481744 2.409234 3.665373 1.807900 0.000000 3.103252 2.144143 4.206002 2.404794 4.131603 2.753258 3.828961 3.292317 2.192948 3.860159 1.104457 2.985386 4.280949 3.098281 4.319677 4.770438 0.000000 3.835395 2.052688 5.569219 3.673403 3.124266 2.867252 3.398030 4.038599 2.169865 4.729173 1.102881 4.205681 4.838487 2.456405 5.484367 5.369015 1.800769 0.000000 2.807188 0.992143 5.752102 4.539905 5.260998 4.094180 5.239677 4.679782 2.778777 4.479825 2.015052 4.770909 5.755783 3.220165 4.894665 5.226382 2.341980 2.874215 0.000000 4.949617 6.388970 0.995350 2.421127 6.476041 4.455013 5.343638 3.276014 5.179386 3.849025 5.342698 1.972990 3.539983 6.228218 3.360685 4.714917 4.483416 5.963332 6.120954 0.000000 C5H8N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:11,10,8,9,12,7,6,2,3,4,5,1/CRV:5.3,6.2,10.1,11.1/rA:20SOOO1O1NN2CCCCC3HHHHHHHH/rB:;;;;;s5s6;s6;s1s6;s1s8;s2s9;s3s4s8;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.9106846 0.6847624 0.5796502 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= 21596 LenC2= 4018 LenP2D= 13755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.70D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1002.62732921406 -1002.65458846533 -0.027259251267 -1002.66944712211 -0.014858656777 -1002.11607912565 0.553367996461 -1002.88021133854 -0.764132212898 -1002.89861872855 -0.018407390003 -1002.91552228430 -0.016903555749 -1002.91745317431 -0.001930890015 -1002.91771816647 -0.000264992159 -1002.91773722977 -0.000019063299 -1002.91764904128 0.000088188491 -1002.91764832516 0.000000716121 -1002.91764921270 -0.000000887540 -1002.91764938958 -0.000000176883 -1002.91764946654 -0.000000076958 -1002.91764947500 -0.000000008457 -1002.91764947532 -0.000000000322 -1002.91764947540 -0.000000000080 -1002.91764947542 -0.000000000020 -1002.91764948 19 9.993128866958e+02 -4.069968053761e+03 1.214740326721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.46D-15 1.59D-09 XBig12= 1.95D+02 6.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.46D-15 1.59D-09 XBig12= 1.72D+02 3.10D+00. 60 vectors produced by pass 2 Test12= 7.46D-15 1.59D-09 XBig12= 8.93D-01 1.39D-01. 60 vectors produced by pass 3 Test12= 7.46D-15 1.59D-09 XBig12= 8.57D-04 4.09D-03. 49 vectors produced by pass 4 Test12= 7.46D-15 1.59D-09 XBig12= 1.63D-07 7.90D-05. 8 vectors produced by pass 5 Test12= 7.46D-15 1.59D-09 XBig12= 7.36D-12 2.88D-07. 3 vectors produced by pass 6 Test12= 7.46D-15 1.59D-09 XBig12= 1.53D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.682 8.122 102.768 9.600 2.984 80.769 206.188 35.212 212.976 33.032 11.047 144.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707.100S 2017-10-25T12:11:03.000+02:00 -88.10897 -18.84628 -18.80453 -18.80141 -18.77160 -14.13459 -14.09267 -10.07454 -10.00585 -9.98967 -9.96641 -9.95840 -7.70951 -5.73300 -5.72873 -5.71795 -1.06627 -1.05390 -0.97565 -0.94081 -0.91631 -0.77130 -0.74722 -0.68021 -0.63332 -0.61626 -0.58634 -0.53179 -0.50633 -0.47867 -0.47105 -0.45350 -0.44791 -0.43620 -0.41197 -0.40759 -0.40366 -0.39441 -0.37523 -0.37189 -0.35154 -0.34442 -0.31627 -0.31284 -0.28800 -0.27325 -0.25799 -0.23540 -0.21903 -0.20773 -0.11685 -0.08971 -0.04280 -0.01662 0.00765 0.04172 0.06827 0.08034 0.08670 0.09307 0.10188 0.11661 0.12562 0.14265 0.15381 0.16093 0.17339 0.18077 0.19063 0.19957 0.23738 0.24671 0.25140 0.25791 0.27254 0.30612 0.30889 0.32395 0.33513 0.35118 0.35999 0.36771 0.38380 0.39428 0.40647 0.43345 0.44379 0.45218 0.49192 0.52421 0.53659 0.54296 0.57742 0.58731 0.61589 0.61802 0.63187 0.65146 0.67021 0.68931 0.69684 0.72889 0.73428 0.77314 0.77931 0.82413 0.83113 0.85091 0.87631 0.87870 0.90372 0.93832 0.96910 0.98071 1.02110 1.05011 1.08354 1.09176 1.14943 1.16174 1.21219 1.24239 1.36407 1.37087 1.53172 1.60111 1.64966 1.66578 5.12840 5.13626 5.20154 7.36350 22.32794 22.45463 22.51724 22.57543 22.60027 31.28604 31.43142 41.41295 41.45952 41.47062 41.49962 191.59969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N C C C C C H H H H H H H H 0.175258 -0.429305 -0.414488 -0.206454 -0.244014 -0.070333 0.069205 -0.132992 -0.420851 -0.702466 -0.285744 0.202554 0.309744 0.318835 0.303010 0.291739 0.248490 0.244947 0.349270 0.393596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O N N C C C C C 0.175258 -0.080035 -0.020893 -0.206454 -0.244014 -0.070333 0.069205 0.176752 -0.102016 -0.107717 0.207693 0.202554 0.00000 -2.04728190e+00 -9.97970557e-01 -5.11742114e-01 1.07682468e+02 8.12249311e+00 1.02768058e+02 9.59998313e+00 2.98424505e+00 8.07685417e+01 -12.0860 0.0011 0.0014 0.0018 6.1705 8.6909 36.2080 48.9734 62.2274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0141 48.8751 62.1972 83.9983 117.4583 164.2424 201.7444 235.4952 283.1271 309.9201 355.0741 359.3872 400.2291 448.1229 483.7565 490.7909 567.9544 602.6441 613.3965 649.2475 682.7337 788.8352 811.2331 872.4942 947.7001 952.7708 987.1054 997.6216 1012.8549 1039.6358 1049.7937 1125.6402 1143.1045 1187.8499 1218.4181 1251.6055 1260.3304 1277.9525 1312.7153 1329.5340 1337.7374 1371.2145 1373.7109 1456.7508 1459.3533 1674.6535 3025.9473 3027.8106 3053.9882 3061.9462 3101.6042 3147.2061 3522.5504 3540.9161 9.0413 9.3459 6.2957 3.8792 7.5809 4.9463 8.5070 4.0437 4.4558 7.2522 1.7271 2.5290 4.4909 5.9685 6.4639 4.1792 4.2809 4.5608 1.7706 3.5631 3.5851 3.1477 4.5997 4.4877 1.7559 1.9545 3.8836 2.3862 3.7625 3.3777 2.7139 1.1606 1.3401 1.6175 1.5525 1.7186 1.5343 1.5490 1.3930 1.8387 1.3137 1.2027 4.5865 1.0885 1.0806 9.7280 1.0585 1.0815 1.0836 1.0597 1.1077 1.1087 1.0644 1.0661 0.0069 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