Gaussian 09 GINC-KIMIK2074 CBGUSER 000292148 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29719.inp" -scrdir="/scratch/" chk=000292148.chk nprocshared=4 mem=3GB #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 000292148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 10 10 10 8 11 6 8 12 7 9 11 17 18 9 10 8 11 13 14 15 16 1.2087 1.2131 1.3911 1.45 1.025 1.3144 1.3804 1.3898 1.0091 1.0044 1.3884 1.4869 1.4752 1.5131 1.0928 1.1019 1.1027 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 11 11 17 3 3 9 4 4 8 1 1 3 4 4 6 6 6 6 14 14 15 2 2 5 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 12 12 9 17 18 18 9 10 10 8 11 11 3 7 7 6 13 13 14 15 16 15 16 16 5 7 7 122.3807 120.3229 117.2904 118.971 119.5617 122.6432 116.5915 118.4239 117.9357 123.6403 124.9579 117.8974 117.0595 116.8294 130.624 112.5229 122.6672 115.3354 121.9878 112.4506 112.1311 111.8601 106.4064 107.3117 106.281 122.0438 123.439 114.4998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 6 6 12 12 9 9 7 7 17 17 18 18 3 3 10 10 3 3 3 9 9 9 4 4 11 11 4 4 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 9 9 11 11 11 11 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 10 9 10 1 7 1 7 8 11 6 13 2 7 2 7 4 13 4 13 14 15 16 14 15 16 1 3 1 3 2 5 2 5 0.7727 -179.3032 179.8613 -0.2147 -176.8618 1.5563 4.0235 -177.5584 1.6952 -174.8425 1.0463 179.9376 -4.7976 176.6723 -171.8285 9.6414 -2.2438 178.9377 177.8369 -0.9817 -56.4489 -176.3143 64.3943 123.4708 3.6054 -115.686 175.2464 -2.8936 -8.1897 173.6703 102.5314 -78.9617 -74.2825 104.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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= 3240 NPrTT= 16905 LenC2= 3059 LenP2D= 11037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00709 0.00941 0.01437 0.01540 0.01724 0.01853 0.01913 0.02129 0.02357 0.02571 0.04157 0.05065 0.07308 0.07382 0.14816 0.15965 0.15986 0.16009 0.16025 0.16097 0.16224 0.18811 0.23389 0.23839 0.24396 0.24971 0.25597 0.26567 0.26978 0.30119 0.33035 0.33374 0.33402 0.33525 0.34127 0.34510 0.34881 0.43618 0.45304 0.45936 0.46324 0.47098 0.47312 0.49741 0.61833 0.89469 0.99252 RFO step: Lambda=-1.48310370D-06. 1 2 3 0.00180942 0.00000326 0.00000000 0.00000506 0.00000422 0.00000422 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.37614 2.39199 2.60524 2.74098 1.94178 2.53928 2.60104 2.61287 1.92270 1.93008 2.64019 2.84811 2.80608 2.87013 2.06242 2.09015 2.08022 2.09047 2.20608 2.10117 1.97593 2.12265 2.07326 2.07623 2.13365 2.03522 2.07295 2.17502 2.13965 2.03441 2.10912 2.06801 2.27679 1.93838 2.12437 2.04873 2.11008 1.94169 1.92749 1.94073 1.88621 1.88015 1.88544 2.15756 2.15999 1.96563 -0.00063 -3.13990 -3.14039 0.00353 -3.13586 0.00429 0.00402 -3.13902 0.00270 3.13999 0.00165 3.14153 0.00614 -3.13562 3.13793 -0.00383 -0.00266 3.14070 3.13646 -0.00337 -1.02513 -3.11965 1.07061 2.11898 0.02446 -2.06846 3.13466 -0.00527 -0.00245 3.14081 -3.13460 0.00716 0.00277 -3.13865 -0.00030 -0.00008 0.00025 -0.00025 -0.00007 0.00007 0.00014 0.00013 -0.00001 -0.00001 -0.00024 -0.00012 0.00001 -0.00017 -0.00002 0.00003 0.00003 0.00000 -0.00007 -0.00005 0.00013 -0.00005 0.00000 0.00012 -0.00012 0.00005 -0.00010 0.00005 -0.00004 0.00000 0.00004 0.00014 -0.00023 0.00010 0.00001 -0.00010 0.00009 0.00007 0.00007 0.00002 -0.00008 -0.00003 -0.00005 -0.00016 0.00015 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 0.00001 -0.00007 0.00000 -0.00003 0.00007 0.00000 0.00002 -0.00007 -0.00009 0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00011 0.00002 0.00001 -0.00008 -0.00006 -0.00005 0.00003 0.00005 -0.00005 -0.00006 -0.00004 0.00013 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00003 -0.00007 -0.00003 0.00008 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00013 0.00011 -0.00026 -0.00028 -0.00098 -0.00053 -0.00062 -0.00016 -0.00041 -0.00028 -0.00006 0.00003 0.00012 0.00067 -0.00100 -0.00044 0.00020 0.00010 0.00022 0.00012 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00118 0.00066 0.00105 0.00053 0.00029 -0.00026 0.00041 -0.00014 0.00007 0.00023 0.00065 -0.00119 -0.00016 0.00011 0.00047 0.00002 -0.00001 -0.00005 -0.00060 -0.00029 0.00016 -0.00087 -0.00004 0.00006 0.00008 -0.00002 -0.00047 -0.00035 0.00082 -0.00043 0.00008 0.00095 -0.00097 0.00028 -0.00049 0.00021 -0.00008 -0.00040 0.00050 0.00051 -0.00108 0.00057 0.00015 -0.00066 0.00052 0.00035 0.00031 0.00009 -0.00045 -0.00007 -0.00027 -0.00055 0.00038 0.00018 0.00000 -0.00021 -0.00065 -0.00086 -0.00315 -0.00220 -0.00254 -0.00159 -0.00177 0.00282 -0.00082 0.00057 -0.00454 -0.00416 0.00271 0.00309 0.00168 0.00024 0.00190 0.00046 -0.00177 -0.00164 -0.00156 -0.00200 -0.00187 -0.00179 0.00416 0.00306 -0.00062 -0.00172 -0.00360 -0.00398 0.00090 0.00052 0.00002 0.00017 0.00061 -0.00106 -0.00016 0.00009 0.00044 0.00005 -0.00001 -0.00005 -0.00057 -0.00029 0.00014 -0.00080 -0.00004 0.00006 0.00008 -0.00002 -0.00045 -0.00034 0.00078 -0.00041 0.00006 0.00095 -0.00097 0.00027 -0.00046 0.00019 -0.00004 -0.00038 0.00043 0.00049 -0.00100 0.00051 0.00013 -0.00064 0.00050 0.00035 0.00032 0.00010 -0.00046 -0.00008 -0.00028 -0.00054 0.00041 0.00013 0.00013 -0.00009 -0.00091 -0.00114 -0.00413 -0.00273 -0.00315 -0.00175 -0.00218 0.00253 -0.00088 0.00061 -0.00442 -0.00349 0.00171 0.00264 0.00188 0.00034 0.00212 0.00059 -0.00181 -0.00168 -0.00161 -0.00206 -0.00193 -0.00185 0.00534 0.00372 0.00043 -0.00119 -0.00331 -0.00424 0.00131 0.00038 2.37615 2.39216 2.60585 2.73992 1.94162 2.53937 2.60148 2.61292 1.92269 1.93003 2.63963 2.84781 2.80622 2.86934 2.06238 2.09021 2.08030 2.09045 2.20563 2.10084 1.97671 2.12224 2.07332 2.07718 2.13268 2.03549 2.07249 2.17520 2.13961 2.03403 2.10954 2.06850 2.27579 1.93889 2.12451 2.04809 2.11058 1.94204 1.92781 1.94083 1.88575 1.88007 1.88516 2.15702 2.16040 1.96577 -0.00049 -3.13999 -3.14130 0.00238 -3.13999 0.00157 0.00087 -3.14077 0.00052 -3.14067 0.00077 -3.14105 0.00172 -3.13911 3.13964 -0.00119 -0.00078 3.14104 3.13858 -0.00278 -1.02694 -3.12133 1.06900 2.11693 0.02254 -2.07032 3.14000 -0.00155 -0.00202 3.13961 -3.13791 0.00292 0.00409 -3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000092 0.006545 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541440e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 10 10 10 8 11 6 8 12 7 9 11 17 18 9 10 8 11 13 14 15 16 1.2574 1.2658 1.3786 1.4505 1.0275 1.3437 1.3764 1.3827 1.0175 1.0214 1.3971 1.5072 1.4849 1.5188 1.0914 1.1061 1.1008 1.1062 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 7 11 11 17 3 3 9 4 4 8 1 1 3 4 4 6 6 6 6 14 14 15 2 2 5 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 12 12 9 17 18 18 9 10 10 8 11 11 3 7 7 6 13 13 14 15 16 15 16 16 5 7 7 126.3991 120.3884 113.2125 121.6187 118.7889 118.9594 122.2492 116.6097 118.771 124.6192 122.5931 116.5629 120.8435 118.4884 130.4505 111.061 121.7177 117.3837 120.8986 111.2505 110.4371 111.1958 108.0717 107.7246 108.0275 123.619 123.7585 112.6225 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 8 8 12 12 6 6 12 12 9 9 7 7 17 17 18 18 3 3 10 10 3 3 3 9 9 9 4 4 11 11 4 4 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 9 9 11 11 11 11 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 9 10 9 10 1 7 1 7 8 11 6 13 2 7 2 7 4 13 4 13 14 15 16 14 15 16 1 3 1 3 2 5 2 -0.0359 -179.903 -179.9309 0.202 -179.6713 0.246 0.2302 -179.8526 0.1544 -180.092 0.0944 -180.0036 0.3518 -179.6578 179.7901 -0.2195 -0.1527 179.9487 179.7058 -0.1928 -58.7354 -178.7426 61.3415 121.4089 1.4017 -118.5142 179.6028 -0.3017 -0.1406 179.955 -179.5993 0.4103 0.1589 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.410020 0.000000 2.268311 4.467343 0.000000 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-0.03030 0.01239 0.03453 0.00087 0.00487 -0.00468 -0.00075 0.00577 0.00018 -0.00181 -0.00391 -0.00119 -0.00142 0.00271 -0.00019 0.00000 0.00001 -0.00002 0.00070 0.00117 -0.00019 0.00036 0.00235 0.00051 0.00038 0.00131 0.00644 -0.00818 -0.00379 -0.00004 0.00856 -0.02094 -0.00775 0.01873 -0.04679 0.02884 0.01295 0.07988 0.07458 0.05958 0.01477 -0.01252 0.04166 -0.00445 0.00613 0.06255 -0.07412 0.01962 -0.03042 -0.02598 -0.00191 0.01900 -0.05066 0.03078 -0.07076 -0.05535 -0.02770 0.14950 -0.51263 0.40976 -0.80755 0.41727 1.40394 0.49788 0.42054 0.15228 0.19809 -0.57915 -0.62917 -0.46719 0.11094 -0.31726 0.24237 -0.31850 -0.28014 -0.35865 0.56501 0.07194 0.03921 -0.14399 0.10609 -0.00145 -0.37474 0.10215 0.35306 0.05994 0.11185 0.32710 -0.18474 -0.01906 0.05714 -0.33895 -0.14585 -0.04661 -0.20212 -0.20943 -0.27334 0.10238 -0.74217 -0.17362 0.09815 -0.17515 -0.16205 -0.52125 -0.44929 0.99297 -0.64546 1.40455 0.01190 -0.83766 0.71822 0.45707 1.17811 -0.98950 1.00616 0.05714 -0.02719 0.00627 0.14361 0.04012 0.47663 0.19014 0.36660 -0.61967 0.08210 -0.13733 0.26665 -0.07519 -0.05406 0.04697 0.00374 -0.06831 0.01809 -0.02645 -0.02167 0.00320 -0.01105 0.02002 0.00004 -0.00004 0.00000 0.00007 0.00000 -0.00016 -0.00023 -0.00003 -0.00033 -0.00002 -0.00004 0.00380 0.01831 0.00282 0.01380 0.12689 0.01032 -0.02195 -0.00800 0.02963 -0.06037 0.16128 -0.02652 -0.18963 -0.05972 -0.04230 -0.00042 0.01027 -0.01880 -0.00205 0.00810 -0.05483 0.06495 -0.00137 0.00341 0.01709 -0.02120 0.02985 0.01832 0.03537 0.01033 0.00096 0.02087 0.00231 -0.01613 0.06932 -0.09095 -0.01121 -0.06698 -0.04647 -0.02740 -0.01305 -0.01480 0.02854 -0.02424 -0.00506 -0.00138 -0.01352 0.06945 0.02078 0.04547 -0.02499 0.03526 -0.09320 -0.00179 -0.03876 -0.03367 0.06225 -0.02560 -0.10825 0.05625 -0.06092 0.03355 0.02534 0.02135 0.04563 0.03645 -0.20394 -0.15251 -0.19240 0.03702 -0.07952 -0.04674 0.04725 0.10594 -0.07691 0.14354 0.01600 0.06129 0.08284 -0.05529 -0.03468 -0.18871 0.43924 -0.00349 -0.29854 0.05969 -0.48638 -0.57474 -0.28364 -0.40151 0.16306 0.16085 -0.43241 0.12626 -0.54314 -0.10113 -0.07333 -0.29610 0.42822 -0.11228 0.12030 -0.16852 0.01469 0.01402 0.00516 0.00019 0.00777 -0.00051 0.00149 -0.00163 -0.00534 0.00503 -0.00685 0.00003 0.00042 -0.00016 -0.00046 0.00101 0.00100 -0.00086 -0.00007 0.00062 -0.00028 -0.00002 -0.00345 -0.01270 0.00820 0.00685 0.00862 -0.00147 -0.00096 -0.00455 0.00788 -0.02137 0.08323 -0.01548 -0.10232 -0.03543 -0.02041 0.00036 0.00702 -0.00512 -0.00388 0.01022 -0.05176 0.07409 0.01797 -0.00618 0.02632 -0.02303 0.06316 0.02828 0.03304 0.03456 -0.01067 0.05714 0.00982 -0.23637 0.81870 -0.96525 -0.36828 -1.35990 -0.73665 -0.37916 -0.14118 -0.19095 0.10797 -0.09647 -0.72964 -0.09368 -0.24067 0.19718 0.08393 0.04983 -0.28426 0.50273 -0.17550 0.00516 0.01847 0.46817 0.17826 -0.28660 -0.50861 0.21194 -0.06674 0.12227 -0.16271 -0.29211 0.14357 0.12065 -0.60362 -0.30601 -0.46380 0.17883 -0.29355 -0.06890 0.00353 0.57870 0.22907 0.37202 -0.17650 0.33973 0.28421 0.59628 -1.07906 0.97272 -1.29461 0.38212 0.73350 0.01883 1.37012 0.97372 0.11117 0.66591 -0.03768 -0.28691 0.00233 -0.23063 -0.41037 -0.08753 0.06854 0.11948 -0.29185 0.17391 -0.10424 0.06884 -0.00726 -0.03147 0.05054 -0.00397 -0.00609 -0.00472 -0.05191 -0.02190 0.02114 -0.00600 0.00623 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13242 0.85924 0.97270 0.82812 1.28313 1.09710 1.03692 0.40161 0.21351 0.35803 1.13246 0.85923 0.97536 0.83459 1.24493 1.03131 1.13055 0.36410 0.35863 0.26307 1.15926 0.83099 0.83569 0.75439 0.99120 0.98823 1.11296 0.13443 0.15500 0.45568 1.15975 0.83029 0.89134 0.73912 1.00562 1.12550 0.79804 -0.04400 0.15759 0.26543 1.15916 0.83128 0.83335 0.70653 0.98990 1.16789 0.98533 0.20477 0.53104 0.18435 1.17445 0.81417 0.77693 0.26097 0.92234 0.85936 0.76628 -0.14579 -0.09132 0.18405 1.17432 0.81404 0.76740 0.42144 0.92016 0.87491 0.80451 0.01199 0.10841 0.25851 1.17448 0.81402 0.79303 0.18747 0.82565 0.92303 0.77550 0.13171 0.10692 0.15775 1.17427 0.81429 0.75439 0.48308 0.84877 0.94808 0.84115 0.15454 0.21586 0.24881 1.17414 0.81434 0.72265 0.72911 0.87026 0.95063 0.93746 0.12629 0.26648 0.21621 1.17448 0.81399 0.79505 0.22042 0.91220 0.74888 0.84952 0.14558 0.13795 0.02571 0.48667 0.17681 0.51441 0.23316 0.50654 0.24875 0.50682 0.23461 0.50530 0.24306 0.49438 0.17353 0.49894 0.17866 -5.8154 -1.4654 3.2414 6.8171 -48.0283 -70.2712 -62.6848 -6.2559 11.0943 -1.9433 12.2998 -9.9431 -2.3567 -6.2559 11.0943 -1.9433 -13.0083 -17.6551 0.0917 -15.4637 -8.2047 28.1506 8.8442 -3.4812 -4.8859 -3.9500 -1436.3081 -517.6485 -153.5009 -53.7730 92.5151 -20.8615 14.9586 10.8258 8.3384 -330.1132 -299.7977 -108.3963 -10.8000 -8.6518 -19.2243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.942062 0.000000 2.329108 4.412948 0.000000 3.675794 3.612675 2.738959 0.000000 4.450362 2.334956 4.827098 2.652613 0.000000 3.623888 5.185068 1.378636 2.422495 4.975905 0.000000 2.491741 2.458785 2.420087 1.343731 2.415396 2.815748 0.000000 1.257397 2.991797 1.450466 2.481982 3.796809 2.525414 1.484915 0.000000 4.118446 4.820164 2.361796 1.376412 4.022899 1.397130 2.374743 2.866304 0.000000 4.804931 6.667207 2.484410 3.830943 6.445594 1.507153 4.322295 3.870765 2.572168 0.000000 3.098897 1.265787 3.849423 2.436733 1.382672 4.331961 1.518809 2.612339 3.733122 5.839057 0.000000 2.460481 5.042556 1.027545 3.765801 5.751161 2.095160 3.337217 2.081964 3.306376 2.659608 4.668832 0.000000 5.209756 5.718352 3.366906 2.113644 4.561287 2.170053 3.337279 3.956838 1.091385 2.830178 4.549033 4.238655 0.000000 4.979792 7.058765 2.800542 4.474093 7.016066 2.168703 4.825208 4.195674 3.304476 1.106058 6.323033 2.715215 3.607276 0.000000 5.721016 7.274809 3.397833 4.060316 6.710622 2.154510 4.839348 4.675274 2.688002 1.100806 6.315129 3.723043 2.494565 1.786205 0.000000 5.001577 7.061806 2.817258 4.460127 7.001506 2.168148 4.821524 4.207544 3.288243 1.106229 6.318384 2.747662 3.581676 1.786647 1.785843 0.000000 5.150929 2.578611 5.781055 3.667711 1.017452 5.988275 3.361106 4.658067 5.034551 7.461910 2.074121 6.672037 5.530497 8.020076 7.722497 8.006831 0.000000 4.876541 3.231070 4.759103 2.198387 1.021356 4.620735 2.513363 3.996588 3.470711 6.011228 2.079061 5.752660 3.811222 6.641775 6.124610 6.621557 1.785328 0.000000 2.2107935 0.7821285 0.5798724 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 3240 NPrTT= 16905 LenC2= 3064 LenP2D= 11007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.600480478189 -546.571160489593 0.029319988596 -546.626814718563 -0.055654228971 -545.784543277386 0.842271441177 -546.824486702509 -1.039943425123 -546.836063241027 -0.011576538517 -546.865552825207 -0.029489584180 -546.869258932218 -0.003706107011 -546.869841840922 -0.000582908704 -546.869883230170 -0.000041389248 -546.869885762334 -0.000002532164 -546.869837708506 0.000048053828 -546.869836556700 0.000001151806 -546.869837966348 -0.000001409647 -546.869837953874 0.000000012474 -546.869837982127 -0.000000028253 -546.869837984317 -0.000000002190 -546.869837984409 -0.000000000092 -546.869837984456 -0.000000000047 -546.869837984447 0.000000000009 -546.869837984 20 5.449776354560e+02 -2.456845089198e+03 7.759429506446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080504. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28794030e+00 -5.76549202e-01 1.27528427e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044418422 0.069331017 0.000518033 0.030377261 0.012546629 -0.065080737 0.002027908 -0.026177787 -0.000784595 -0.006315326 -0.013393668 0.002711206 -0.005130856 -0.002222302 -0.004227025 0.001057161 0.004603852 0.000764620 0.011400941 0.013819037 -0.000626900 -0.046697337 -0.047423852 -0.001221841 -0.001530559 -0.007276711 -0.000497834 -0.015074434 -0.003646139 -0.000788863 -0.018404447 -0.008358336 0.062752156 0.002680161 0.001822352 0.000585009 -0.002772684 0.002315994 -0.000336306 0.000096417 0.003114446 0.002264281 0.003137102 -0.000653979 0.000134768 0.000211080 0.002207345 -0.002352465 0.010676090 0.001413555 -0.003666807 -0.010156900 -0.002021453 0.009853300 0.069331017 0.020581080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -546.886112471734 -546.886675279767 -0.000562808033 -546.886627969834 0.000047309932 -546.886682674004 -0.000054704170 -546.886682924277 -0.000000250273 -546.886705502163 -0.000022577886 -546.886705538785 -0.000000036622 -546.886705536771 0.000000002014 -546.886705574946 -0.000000038174 -546.886705582182 -0.000000007237 -546.886705582583 -0.000000000401 -546.886705582612 -0.000000000029 -546.886705582621 -0.000000000009 -546.886705582626 -0.000000000004 -546.886705583 14 5.444568090645e+02 -2.448442157972e+03 7.721234712353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079720. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.747623 -18.725145 -14.080566 -14.038910 -14.006624 -10.023738 -10.002212 -10.001011 -9.970096 -9.956485 -9.941280 -0.972298 -0.936834 -0.915930 -0.870010 -0.815171 -0.747938 -0.688067 -0.635516 -0.609114 -0.564762 -0.509930 -0.507370 -0.481269 -0.438956 -0.429058 -0.419514 -0.402019 -0.401275 -0.393584 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105.844139 5.444568090645D+02 PT902.300S 2018-04-10T08:55:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.182797 -0.194217 -0.417819 0.071320 -0.593594 0.478561 -0.155686 0.110450 -0.483237 -0.807567 0.176225 0.336522 0.252431 0.244711 0.258561 0.251641 0.332089 0.322406 0.00000 -10.02374 -10.00221 -10.00101 -9.97010 -9.95648 -9.94128 -0.97230 -0.93683 -0.91593 -0.87001 -0.81517 -0.74794 -0.68807 -0.63552 -0.60911 -0.56476 -0.50993 -0.50737 -0.48127 -0.43896 -0.42906 -0.41951 -0.40202 -0.40127 -0.39358 -0.36628 -0.35901 -0.33712 -0.33247 -0.30310 -0.25683 -0.22326 -0.21967 -0.21634 -0.18420 -0.11955 -0.05605 -0.00757 0.03300 0.06512 0.07845 0.08425 0.09756 0.11007 0.11728 0.13396 0.13811 0.13940 0.15290 0.17578 0.20726 0.21101 0.22133 0.23607 0.25185 0.25436 0.26629 0.27372 0.30300 0.31205 0.31271 0.32147 0.33235 0.35513 0.37324 0.38705 0.39750 0.42307 0.42983 0.44608 0.46285 0.47230 0.48313 0.51427 0.53522 0.55008 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0.00017 0.05169 -0.00574 0.01164 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13255 0.85912 0.97944 0.85497 1.28798 1.04564 1.03502 0.41471 0.23219 0.35493 1.13255 0.85915 0.97801 0.85446 1.23299 1.10153 1.03317 0.36766 0.29204 0.37025 1.15926 0.83098 0.83571 0.76017 0.99541 1.00684 1.09217 0.15087 0.15839 0.41761 1.15972 0.83034 0.88359 0.74879 1.01994 1.06463 0.84623 0.02460 0.16275 0.28038 1.15912 0.83129 0.82603 0.72890 0.99570 0.99905 1.14878 0.21117 0.22318 0.49865 1.17448 0.81416 0.77848 0.28277 0.92422 0.84190 0.77051 -0.13288 -0.05173 0.15565 1.17440 0.81406 0.76805 0.44204 0.91499 0.84995 0.79850 0.01508 0.05309 0.21366 1.17453 0.81408 0.79043 0.21211 0.81752 0.88899 0.78522 0.13930 0.08915 0.16318 1.17428 0.81430 0.75541 0.48408 0.84665 0.93936 0.84752 0.14648 0.21630 0.23903 1.17416 0.81435 0.72317 0.73096 0.85774 0.94989 0.93884 0.12258 0.24968 0.21865 1.17455 0.81408 0.79214 0.23357 0.88984 0.83894 0.75787 0.14791 0.03842 0.15332 0.48579 0.17314 0.51509 0.23165 0.50403 0.24654 0.50725 0.23753 0.50381 0.24522 0.48910 0.18082 0.48007 0.17136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.196539 -0.221813 -0.407390 -0.020994 -0.621869 0.442429 -0.043821 0.125488 -0.463388 -0.780033 0.159353 0.341065 0.253257 0.249428 0.255215 0.250968 0.330076 0.348567 0.00000 -2.72369597e+00 -1.82886467e+00 3.68580496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9229 -4.6485 0.9368 8.3913 -50.5895 -70.6515 -63.8573 -13.3126 4.5837 -0.2180 11.1099 -8.9521 -2.1578 -13.3126 4.5837 -0.2180 -32.9478 -65.9750 -30.9668 -15.4450 -41.5791 -0.1072 4.9184 -11.7947 1.1949 0.2204 -1489.5858 -610.4701 -149.6457 -167.5831 -6.3397 -81.1613 77.0250 -57.8043 77.4976 -354.0983 -292.7516 -117.5240 -2.6661 -9.5994 -21.5846 0 -546.8867056 3.222E-9 1.8E-4 8.2599554,-6.6556655,-1.6042899,-9.8976282,3.4078583,-0.1620585 C01 [X(C6H7N3O2)] -2.723696 -1.8288647 0.3685805 @ 0.000067971 -0.000360292 -0.000015592 0.000062159 -0.000129493 0.000058114 0.000331310 0.000414517 -0.000218018 0.000128988 -0.000132620 -0.000028070 -0.000032270 0.000067832 0.000141539 0.000007454 -0.000454578 0.000143125 0.000299324 0.000181467 0.000211741 -0.000436090 0.000197702 0.000058502 -0.000401357 0.000188469 -0.000187745 0.000285157 0.000121652 0.000008956 -0.000289304 0.000225578 -0.000220714 -0.000035460 -0.000105381 0.000035980 0.000086774 -0.000009570 0.000030448 -0.000067982 -0.000028385 0.000027807 -0.000073996 -0.000011925 -0.000007071 -0.000028851 -0.000006249 0.000008793 -0.000003492 -0.000089408 -0.000066370 0.000099663 -0.000069318 0.000018575 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292148 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30330.inp" -scrdir="/scratch/" chk=000292148-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 000292148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000489 0.000177 0.047163 0.012103 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.150228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.9751496370 124 292 124 40 40 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 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.942062 0.000000 2.329108 4.412948 0.000000 3.675795 3.612675 2.738959 0.000000 4.450363 2.334957 4.827098 2.652613 0.000000 3.623888 5.185068 1.378636 2.422495 4.975905 0.000000 2.491742 2.458786 2.420087 1.343731 2.415396 2.815747 0.000000 1.257397 2.991797 1.450466 2.481982 3.796810 2.525414 1.484916 0.000000 4.118446 4.820164 2.361795 1.376412 4.022899 1.397130 2.374742 2.866303 0.000000 4.804931 6.667207 2.484410 3.830944 6.445595 1.507153 4.322295 3.870766 2.572168 0.000000 3.098898 1.265787 3.849423 2.436733 1.382673 4.331961 1.518809 2.612339 3.733122 5.839057 0.000000 2.460480 5.042555 1.027546 3.765801 5.751161 2.095160 3.337217 2.081963 3.306376 2.659608 4.668832 0.000000 5.209756 5.718352 3.366906 2.113643 4.561287 2.170054 3.337279 3.956839 1.091385 2.830178 4.549033 4.238656 0.000000 4.979791 7.058765 2.800542 4.474094 7.016066 2.168703 4.825208 4.195674 3.304476 1.106058 6.323033 2.715215 3.607277 0.000000 5.721016 7.274809 3.397833 4.060317 6.710623 2.154511 4.839348 4.675275 2.688002 1.100806 6.315129 3.723044 2.494565 1.786205 0.000000 5.001577 7.061806 2.817259 4.460127 7.001507 2.168149 4.821524 4.207544 3.288242 1.106229 6.318384 2.747663 3.581676 1.786647 1.785842 0.000000 5.150929 2.578611 5.781055 3.667711 1.017451 5.988276 3.361106 4.658067 5.034551 7.461910 2.074121 6.672036 5.530497 8.020076 7.722498 8.006831 0.000000 4.876542 3.231070 4.759103 2.198387 1.021356 4.620735 2.513363 3.996588 3.470711 6.011228 2.079061 5.752660 3.811221 6.641775 6.124610 6.621558 1.785328 0.000000 C6H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1NN2NC3C3C3C3CC3HHHHHHH/rB:;;;;s3;s4;s1s3s7;s4s6;s6;s2s5s7;s3;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 2.2107930 0.7821284 0.5798724 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= 3240 NPrTT= 16905 LenC2= 3064 LenP2D= 11007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.601173068576 -546.545443302085 0.055729766491 -546.642831546215 -0.097388244131 -544.774300169727 1.868531376488 -546.741268425066 -1.966968255339 -546.807105837239 -0.065837412172 -546.803631937468 0.003473899771 -546.882131632037 -0.078499694569 -546.885711633626 -0.003580001589 -546.886678097913 -0.000966464286 -546.886767052004 -0.000088954091 -546.886775050848 -0.000007998843 -546.886776790559 -0.000001739711 -546.886710048302 0.000066742256 -546.886709208142 0.000000840161 -546.886710275029 -0.000001066887 -546.886710275958 -0.000000000929 -546.886710294175 -0.000000018218 -546.886710296268 -0.000000002093 -546.886710296453 -0.000000000185 -546.886710296482 -0.000000000029 -546.886710296494 -0.000000000012 -546.886710296 22 5.444567803463e+02 -2.448442054672e+03 7.721234143921e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31079924. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31071385. 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= 7750 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= 5.89D-15 1.75D-09 XBig12= 4.45D+02 1.30D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 1.77D+02 3.73D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 6.99D-01 8.37D-02. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 2.82D-04 2.11D-03. 41 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 8.40D-08 3.27D-05. 8 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.14D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.64D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.82D-15 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.017 -6.839 104.678 0.039 0.014 42.436 280.073 -52.656 263.591 0.082 -0.005 63.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447.100S 2018-04-10T08:57:04.000+02:00 -18.74762 -18.72514 -14.08056 -14.03891 -14.00663 -10.02374 -10.00222 -10.00101 -9.97010 -9.95649 -9.94128 -0.97230 -0.93683 -0.91593 -0.87001 -0.81517 -0.74794 -0.68807 -0.63552 -0.60911 -0.56476 -0.50993 -0.50737 -0.48127 -0.43896 -0.42906 -0.41951 -0.40202 -0.40128 -0.39358 -0.36628 -0.35900 -0.33712 -0.33247 -0.30310 -0.25683 -0.22326 -0.21967 -0.21635 -0.18420 -0.11956 -0.05605 -0.00757 0.03299 0.06512 0.07844 0.08425 0.09756 0.11006 0.11728 0.13395 0.13810 0.13938 0.15292 0.17578 0.20727 0.21096 0.22131 0.23608 0.25187 0.25434 0.26626 0.27373 0.30302 0.31207 0.31276 0.32153 0.33235 0.35512 0.37326 0.38705 0.39750 0.42304 0.42980 0.44606 0.46290 0.47230 0.48315 0.51428 0.53520 0.55010 0.55875 0.56346 0.59799 0.65787 0.68905 0.70472 0.73328 0.75921 0.77452 0.78062 0.80796 0.82101 0.82217 0.85423 0.88882 0.92909 0.93508 0.95502 0.98050 1.02264 1.03740 1.04673 1.05584 1.08808 1.14533 1.20789 1.24710 1.29238 1.40854 1.49541 1.67095 1.71274 22.28781 22.35018 22.53146 22.56791 22.60038 22.62266 31.41885 31.47141 31.52284 41.54518 41.57123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.196559 -0.221828 -0.407409 -0.021024 -0.621862 0.442370 -0.043830 0.125589 -0.463333 -0.780028 0.159320 0.341065 0.253238 0.249441 0.255226 0.250981 0.330084 0.348558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.196559 -0.221828 -0.066344 -0.021024 0.056780 0.442370 -0.043830 0.125589 -0.210095 -0.024379 0.159320 0.00000 2.80131258e+00 -1.74673570e+00 4.32419509e-03 1.40017119e+02 -6.83931098e+00 1.04678003e+02 3.92741421e-02 1.41233765e-02 4.24362992e+01 -3.2021 -0.0009 0.0004 0.0007 3.3204 5.2935 35.5023 78.3464 118.7905 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 35.4798 78.3379 118.7799 158.7372 185.6516 285.0794 286.1046 339.8128 378.8028 446.7018 520.3777 526.6560 551.2710 584.5805 593.0822 660.0603 670.2007 692.3473 704.1853 777.8880 808.1308 842.0894 961.5335 1017.1927 1030.4906 1047.0845 1056.9834 1165.8558 1209.6857 1238.2814 1347.1605 1361.4389 1403.0585 1416.9465 1465.5056 1466.0814 1499.3538 1541.8416 1575.3702 1609.0461 1661.6664 2984.6227 3063.1162 3114.7043 3179.6744 3481.7682 3499.9566 3676.3159 8.8655 3.1861 1.1648 4.3930 5.4637 3.9271 4.2046 4.4519 6.6927 4.2574 5.8402 3.9393 1.3743 6.7781 3.0806 1.0990 4.8002 3.7040 6.9842 1.5554 5.7745 1.3025 2.5602 3.2206 2.6193 1.5363 2.1914 5.0175 4.7146 1.6930 3.0411 1.7226 1.2736 3.0977 1.1483 1.2309 4.1053 1.3998 3.8135 4.7103 7.4093 1.0385 1.0981 1.0976 1.0933 1.0776 1.0454 1.1034 0.0066 0.0115 0.0097 0.0652 0.1110 0.1880 0.2028 0.3029 0.5658 0.5005 0.9318 0.6438 0.2461 1.3647 0.6384 0.2821 1.2703 1.0461 2.0405 0.5545 2.2219 0.5442 1.3946 1.9634 1.6388 0.9924 1.4425 4.0182 4.0648 1.5295 3.2518 1.8812 1.4772 3.6643 1.4531 1.5588 5.4376 1.9607 5.5762 7.1852 12.0535 5.4506 6.0704 6.2736 6.5125 7.6964 7.5450 8.7863 0.6642 8.2329 0.2141 0.6518 9.1327 1.5867 0.6786 4.2663 12.3429 12.4306 10.3854 3.0636 138.5714 5.7751 32.2850 106.3425 3.3245 41.0512 4.2618 50.8918 44.0856 24.1994 8.5176 4.1857 3.4555 16.3458 1.8846 46.9689 37.4213 12.5027 87.9960 25.5706 51.4090 79.4705 19.3031 20.2809 11.0818 175.9364 129.0380 35.3413 507.3136 16.7346 9.9504 9.0287 12.4368 44.8564 34.7847 67.5923 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.28 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.02 0.08 0.06 0.26 0.00 0.00 0.16 -0.08 -0.06 0.25 0.00 0.00 -0.17 0.00 0.00 -0.49 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.29 0.12 0.29 0.41 0.00 0.01 -0.11 -0.13 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