Gaussian 09 GINC-KIMIK2023 CBGUSER 000264649 EM64L-G09RevD.01 26-Feb-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 250.10149999999987 0 1 AuxInfo=1/0/N:17,18,16,11,13,15,12,14,9,10,8,4,5,6,7,2,3,1/E:(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25OO1O1O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s1s12;s10s14;s13s15;s11;s1;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14436.inp" -scrdir="/scratch/" chk=000264649.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 000264649 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 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 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 R21 R22 R23 R24 R25 1 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 15 16 17 17 17 18 18 18 14 18 8 8 9 9 10 10 12 13 15 12 13 17 14 16 15 16 19 20 21 22 23 24 25 1.363 1.4651 1.2121 1.2151 1.2183 1.2156 1.2145 1.2146 1.4882 1.4831 1.482 1.4158 1.4174 1.4762 1.4101 1.4048 1.4142 1.3969 1.1081 1.1104 1.1097 1.1042 1.0969 1.0971 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 14 2 2 3 4 4 5 6 6 7 12 12 13 8 8 11 9 9 11 1 1 12 10 10 14 13 13 15 11 11 11 20 20 21 1 1 1 23 23 24 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 3 12 12 5 13 13 7 15 15 13 17 17 11 14 14 11 16 16 12 15 15 14 16 16 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 117.2577 126.1979 117.3943 116.3944 125.0271 115.9078 119.0626 126.0287 116.2004 117.7416 117.018 119.2669 123.6929 119.7571 118.136 122.1068 123.2284 115.4418 121.3292 118.4882 121.5895 119.3162 122.5959 117.9511 119.4357 120.74 119.6083 119.6517 112.2693 114.6886 112.2644 104.5853 106.399 105.9401 110.0102 108.8263 100.7373 113.3547 111.3649 111.788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 2 2 3 3 4 4 5 5 6 6 7 7 13 13 17 17 12 12 17 17 12 12 12 13 13 13 8 8 11 11 9 9 11 11 1 1 12 12 10 10 14 14 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 12 15 23 24 25 11 14 11 14 11 16 11 16 14 16 14 16 8 14 8 14 9 16 9 16 20 21 22 20 21 22 1 15 1 15 15 19 15 19 10 16 10 16 13 19 13 19 99.0273 -89.9625 60.0308 -64.7124 177.6555 -58.7682 121.064 119.9858 -60.182 -159.7824 19.9577 20.7596 -159.5003 -143.6536 34.8258 38.197 -143.3235 -178.5179 1.6567 -0.171 -179.9963 179.2076 -0.5176 0.9409 -178.7844 49.5958 168.7883 -70.2264 -132.1742 -12.9817 108.0036 -11.3102 177.4706 168.5179 -2.7013 -179.2844 0.7119 0.4611 -179.5426 10.0729 -168.3848 -178.9895 2.5528 179.9943 -0.0021 -1.4767 178.5269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 7503 NPrTT= 39739 LenC2= 6714 LenP2D= 22644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00151 0.00503 0.00704 0.00806 0.01439 0.01557 0.01645 0.01731 0.01802 0.01913 0.02071 0.02155 0.02804 0.03138 0.07110 0.07483 0.09050 0.10192 0.10274 0.10685 0.10901 0.14720 0.15874 0.15918 0.16037 0.16076 0.16334 0.17270 0.21616 0.23612 0.24099 0.24717 0.24779 0.24974 0.25029 0.25103 0.25373 0.25604 0.26039 0.28292 0.29378 0.30963 0.32562 0.32726 0.32892 0.33364 0.33685 0.33784 0.33922 0.34111 0.34408 0.35657 0.36893 0.38728 0.41173 0.43828 0.44397 0.46082 0.47345 0.52022 0.60439 0.64881 0.68295 0.94369 0.96804 0.97766 0.97892 0.99578 RFO step: Lambda=-2.44168993D-07. 1 2 3 0.00155000 0.00000193 0.00000000 0.00000229 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A35 A36 A37 A38 A39 A40 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 2.60180 2.82862 2.42615 2.43399 2.43728 2.43667 2.43647 2.43423 2.81618 2.81450 2.80324 2.67479 2.69777 2.85877 2.69174 2.65395 2.69914 2.65289 2.06613 2.08634 2.08069 2.07873 2.07801 2.08388 2.07569 2.10918 2.18678 2.05219 2.04410 2.16754 2.04795 2.06749 2.16963 2.04547 2.06806 1.99462 2.11689 2.17115 2.07211 2.01427 2.19680 2.12543 2.01447 2.14317 2.05539 2.18938 2.02599 2.14155 2.03398 2.10680 2.09882 2.09432 2.08995 1.92455 1.94098 1.95082 1.85410 1.88594 1.90412 1.92105 1.89020 1.81444 1.96599 1.92987 1.93587 1.81441 -1.50308 0.98193 -1.17426 3.04919 -1.12965 2.01431 1.99691 -1.14231 -2.76089 0.39684 0.40183 -2.72363 -2.72600 0.37129 0.42214 -2.76375 3.13670 -0.00754 -0.03814 3.10081 -3.12989 -0.00564 0.04613 -3.11280 1.80446 -2.42661 -0.29375 -1.37385 0.67826 2.81112 -0.14280 -3.12500 3.00135 0.01916 3.13132 0.00476 0.00604 -3.12051 0.10915 -2.98634 3.07749 -0.01801 -3.09167 0.03492 0.00656 3.13316 -0.00014 -0.00001 0.00019 0.00004 -0.00008 0.00005 0.00004 -0.00007 -0.00013 -0.00001 0.00001 -0.00001 0.00003 0.00008 0.00003 0.00005 0.00008 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00013 -0.00012 0.00008 0.00000 -0.00005 0.00010 0.00004 -0.00002 -0.00010 0.00000 0.00014 -0.00007 0.00001 0.00001 0.00004 -0.00002 0.00008 0.00010 -0.00003 -0.00005 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00015 0.00003 0.00012 -0.00002 0.00016 -0.00015 -0.00003 0.00002 0.00001 -0.00006 0.00000 0.00007 -0.00024 0.00023 0.00004 0.00015 -0.00007 -0.00007 -0.00002 0.00008 -0.00006 0.00007 -0.00009 -0.00012 0.00014 0.00002 0.00000 0.00010 -0.00003 0.00006 -0.00003 -0.00009 0.00001 0.00116 0.00142 0.00008 0.00009 0.00006 0.00070 0.00086 0.00070 0.00086 0.00131 0.00133 0.00120 0.00123 -0.00352 -0.00332 -0.00344 -0.00324 0.00041 0.00022 0.00016 -0.00002 0.00002 -0.00002 0.00027 0.00023 -0.00153 -0.00137 -0.00152 -0.00180 -0.00164 -0.00179 -0.00012 -0.00037 0.00006 -0.00019 -0.00024 -0.00027 -0.00021 -0.00024 -0.00008 -0.00029 0.00016 -0.00005 0.00004 0.00007 0.00024 0.00028 -0.00013 0.00003 0.00015 0.00002 -0.00007 0.00005 0.00003 -0.00008 -0.00027 -0.00012 -0.00008 0.00007 -0.00001 0.00016 0.00012 0.00004 0.00007 -0.00002 0.00001 -0.00002 0.00006 -0.00009 0.00004 -0.00004 0.00000 -0.00015 -0.00010 -0.00004 0.00015 0.00006 0.00006 -0.00013 0.00018 -0.00007 -0.00011 0.00018 0.00011 -0.00029 0.00009 0.00008 -0.00017 0.00000 0.00010 -0.00010 0.00049 -0.00047 0.00003 -0.00012 0.00009 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00011 0.00016 -0.00028 0.00030 -0.00011 -0.00020 0.00016 0.00015 0.00002 -0.00011 -0.00001 -0.00186 -0.00152 0.00262 0.00261 0.00248 0.00049 0.00053 0.00039 0.00044 0.00060 0.00061 0.00097 0.00099 0.00007 0.00012 0.00042 0.00047 -0.00026 -0.00031 -0.00027 -0.00032 0.00044 0.00042 0.00044 0.00042 0.00312 0.00273 0.00262 0.00313 0.00273 0.00262 0.00014 -0.00012 0.00019 -0.00007 -0.00016 -0.00017 -0.00015 -0.00015 0.00004 -0.00001 0.00042 0.00037 -0.00032 -0.00032 -0.00028 -0.00027 -0.00026 -0.00009 0.00023 0.00001 -0.00012 0.00015 0.00007 -0.00011 -0.00037 -0.00012 0.00006 0.00000 0.00001 0.00017 0.00016 0.00002 0.00014 0.00008 -0.00002 -0.00008 0.00008 -0.00005 0.00006 -0.00003 -0.00001 -0.00010 -0.00010 -0.00007 0.00017 0.00006 0.00009 -0.00016 0.00003 -0.00005 0.00001 0.00016 0.00027 -0.00044 0.00006 0.00011 -0.00017 -0.00006 0.00009 -0.00003 0.00025 -0.00024 0.00007 0.00003 0.00002 -0.00004 0.00001 0.00005 -0.00006 0.00010 -0.00020 0.00004 -0.00014 0.00031 -0.00011 -0.00010 0.00013 0.00021 -0.00001 -0.00020 0.00000 -0.00070 -0.00010 0.00270 0.00270 0.00254 0.00118 0.00139 0.00109 0.00130 0.00190 0.00195 0.00217 0.00222 -0.00345 -0.00320 -0.00302 -0.00277 0.00015 -0.00009 -0.00011 -0.00035 0.00045 0.00040 0.00070 0.00065 0.00160 0.00136 0.00110 0.00133 0.00109 0.00083 0.00002 -0.00049 0.00025 -0.00026 -0.00040 -0.00044 -0.00036 -0.00039 -0.00003 -0.00029 0.00058 0.00032 -0.00028 -0.00024 -0.00003 0.00000 2.60155 2.82853 2.42637 2.43401 2.43716 2.43681 2.43654 2.43412 2.81581 2.81437 2.80330 2.67479 2.69777 2.85893 2.69190 2.65397 2.69929 2.65297 2.06611 2.08627 2.08077 2.07868 2.07807 2.08385 2.07568 2.10908 2.18668 2.05213 2.04427 2.16760 2.04804 2.06733 2.16966 2.04542 2.06807 1.99478 2.11716 2.17072 2.07217 2.01438 2.19663 2.12536 2.01456 2.14314 2.05564 2.18914 2.02607 2.14158 2.03399 2.10676 2.09883 2.09437 2.08989 1.92465 1.94078 1.95087 1.85397 1.88625 1.90400 1.92095 1.89033 1.81465 1.96597 1.92967 1.93587 1.81370 -1.50318 0.98463 -1.17156 3.05172 -1.12847 2.01570 1.99800 -1.14101 -2.75899 0.39879 0.40401 -2.72141 -2.72945 0.36809 0.41912 -2.76652 3.13685 -0.00762 -0.03825 3.10047 -3.12944 -0.00523 0.04683 -3.11215 1.80606 -2.42524 -0.29265 -1.37253 0.67935 2.81195 -0.14278 -3.12549 3.00161 0.01890 3.13091 0.00432 0.00568 -3.12091 0.10912 -2.98664 3.07807 -0.01769 -3.09195 0.03468 0.00653 3.13316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000036 0.007853 0.001550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543197e-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 R21 R22 R23 R24 R25 1 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 15 16 17 17 17 18 18 18 14 18 8 8 9 9 10 10 12 13 15 12 13 17 14 16 15 16 19 20 21 22 23 24 25 1.3768 1.4968 1.2839 1.288 1.2898 1.2894 1.2893 1.2881 1.4903 1.4894 1.4834 1.4154 1.4276 1.5128 1.4244 1.4044 1.4283 1.4038 1.0933 1.104 1.1011 1.1 1.0996 1.1027 1.0984 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 A35 A36 A37 A38 A39 A40 14 2 2 3 4 4 5 6 6 7 12 12 13 8 8 11 9 9 11 1 1 12 10 10 14 13 13 15 11 11 11 20 20 21 1 1 1 23 23 24 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 3 12 12 5 13 13 7 15 15 13 17 17 11 14 14 11 16 16 12 15 15 14 16 16 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 120.8469 125.2931 117.5821 117.1186 124.1908 117.3387 118.4584 124.3109 117.1967 118.4912 114.2834 121.2887 124.398 118.7233 115.4094 125.8672 121.778 115.4207 122.7945 117.7651 125.4422 116.0809 122.7016 116.5383 120.7109 120.2535 119.9956 119.7453 110.2684 111.21 111.7738 106.2324 108.0564 109.0978 110.068 108.3005 103.9596 112.6428 110.5735 110.9173 -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 = 0.0|-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 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 18 18 14 14 14 2 2 3 3 4 4 5 5 6 6 7 7 13 13 17 17 12 12 17 17 12 12 12 13 13 13 8 8 11 11 9 9 11 11 1 1 12 12 10 10 14 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 12 15 23 24 25 11 14 11 14 11 16 11 16 14 16 14 16 8 14 8 14 9 16 9 16 20 21 22 20 21 22 1 15 1 15 15 19 15 19 10 16 10 16 13 19 13 103.9578 -86.1201 56.2604 -67.2799 174.7056 -64.7244 115.4114 114.4148 -65.4494 -158.1872 22.7373 23.0232 -156.0523 -156.1884 21.2735 24.1867 -158.3514 179.7195 -0.4318 -2.1851 177.6636 -179.3296 -0.3229 2.643 -178.3503 103.3882 -139.0344 -16.8306 -78.7159 38.8615 161.0652 -8.1821 -179.0492 171.9649 1.0977 179.4112 0.2728 0.3462 -178.7923 6.254 -171.1049 176.3269 -1.032 -177.1398 2.0008 0.3761 -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 0 0 0 0 0 250.10149999999987 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1.5337 79.8034 6.9659 15.2353 -25.5986 -46.2972 -2.2204 -0.9204 6.2659 -2.8395 -6.3366 -2975.0651 -2524.4530 -226.5247 26.4551 60.3721 25.4353 -21.1350 67.8263 -9.4259 -916.6896 -490.7280 -432.3224 22.9575 18.6195 7.1769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.10149999999987 AuxInfo=1/0/N:17,18,16,11,13,15,12,14,9,10,8,4,5,6,7,2,3,1/E:(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25OO1O1O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s1s12;s10s14;s13s15;s11;s1;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.538107 0.000000 2.937652 2.284311 0.000000 6.366407 6.659359 6.842285 0.000000 6.428981 5.484444 6.212660 2.279296 0.000000 4.243547 6.801233 6.619092 4.766616 6.110008 0.000000 2.829993 6.162982 5.442834 6.143298 7.138973 2.279039 0.000000 2.714415 1.283861 1.288013 6.102821 5.291611 6.068912 5.258774 0.000000 5.693441 5.487206 5.884134 1.289755 1.289428 4.951000 6.034417 5.045222 0.000000 3.033540 5.851760 5.448348 4.963399 6.019935 1.289324 1.288138 5.017906 4.894740 0.000000 3.734842 3.045387 3.411129 3.660038 2.894843 5.031207 5.157647 2.500356 2.548666 4.364978 0.000000 2.398282 2.375067 2.372713 4.745936 4.280392 4.756963 4.316901 1.490259 3.786970 3.813017 1.415438 0.000000 4.206841 4.359246 4.599768 2.376141 2.389788 4.124863 4.796412 3.767490 1.489367 3.760994 1.427596 2.388201 0.000000 1.376815 3.387438 2.995387 5.004822 5.113446 3.656800 2.911720 2.464037 4.327221 2.555392 2.528830 1.424409 2.840931 0.000000 2.493281 4.607671 4.331629 4.121884 4.788009 2.368788 2.383869 3.762563 3.756386 1.483410 2.884969 2.420323 2.435122 1.428325 0.000000 3.749035 4.994268 4.976652 2.729053 3.584457 2.738210 3.595624 4.262081 2.446700 2.456049 2.486414 2.772542 1.404411 2.461500 1.403847 0.000000 4.941311 3.076772 3.761494 4.298686 2.776197 6.514981 6.640363 2.917752 3.067175 5.877666 1.512794 2.552675 2.601293 3.898860 4.396895 3.893229 0.000000 1.496841 4.513913 3.163734 7.255961 7.511130 4.912334 2.957277 3.525220 6.698964 3.633113 4.771319 3.450456 5.232758 2.499911 3.411654 4.701579 5.903055 0.000000 4.647418 6.060988 6.048568 2.386715 3.850829 2.405616 3.871498 5.355284 2.620783 2.636594 3.468497 3.865762 2.168661 3.449673 2.165470 1.093349 4.768672 5.518420 0.000000 5.461818 3.225170 4.486372 4.569919 2.671067 6.875976 7.193615 3.461371 3.285314 6.353655 2.159776 3.167755 3.046684 4.467067 4.910014 4.339491 1.104045 6.586751 5.141197 0.000000 5.757911 4.133603 4.512854 3.940250 2.406090 6.905321 7.180086 3.855643 2.829255 6.359856 2.169355 3.375563 2.818473 4.617751 4.908673 4.179836 1.101053 6.606512 4.904155 1.763759 0.000000 4.910339 2.572997 3.112308 5.314032 3.856734 7.153148 6.948616 2.468093 4.119097 6.359758 2.175584 2.682402 3.485105 4.097211 4.888704 4.645844 1.100019 5.724437 5.607819 1.783764 1.793018 0.000000 2.139933 5.397949 3.999520 7.061998 7.649500 4.373226 2.267855 4.327934 6.695007 3.136149 5.104610 3.937144 5.292439 2.786549 3.250784 4.539254 6.359683 1.099634 5.193054 7.095932 6.944601 6.311130 0.000000 2.119710 4.247258 2.444865 7.378732 7.467764 5.698077 3.874015 3.165239 6.746954 4.410065 4.657899 3.377924 5.317616 2.834627 3.912402 5.031347 5.586804 1.102742 5.927477 6.367376 6.236561 5.245676 1.832733 0.000000 2.059198 4.921338 3.763952 8.225277 8.414402 5.508758 3.446516 4.132178 7.640792 4.286274 5.648176 4.269257 6.158547 3.336579 4.251904 5.598700 6.733833 1.098410 6.391117 7.329991 7.516772 6.493538 1.806820 1.813129 0.000000 0.4803599 0.3957514 0.2291537 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 39739 LenC2= 6692 LenP2D= 22484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.01D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -997.741804082043 -997.962219843650 -0.220415761607 -998.287480228070 -0.325260384420 -997.351238125166 0.936242102905 -998.273059029078 -0.921820903912 -998.365571552903 -0.092512523825 -998.367674694619 -0.002103141717 -998.368062744965 -0.000388050345 -998.368312811509 -0.000250066544 -998.368321016702 -0.000008205193 -998.368323374863 -0.000002358162 -998.368338332338 -0.000014957475 -998.368337318390 0.000001013948 -998.368338559169 -0.000001240779 -998.368338603279 -0.000000044110 -998.368338694857 -0.000000091578 -998.368338697293 -0.000000002436 -998.368338698311 -0.000000001019 -998.368338698479 -0.000000000168 -998.368338698457 0.000000000022 -998.368338698483 -0.000000000026 -998.368338698 21 9.960359448001e+02 -5.105168353752e+03 1.727928187852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73493881e-01 -6.29002979e-01 -6.09179598e-01 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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002599402 -0.001864259 0.008704537 -0.030083232 -0.059257793 0.076042971 0.056916852 -0.027899485 -0.077938836 -0.013853545 0.092301662 -0.031119750 -0.074532019 -0.056640013 0.031035508 -0.026134613 0.082935806 0.051411954 0.084833415 -0.011298015 -0.050990736 -0.021831140 0.075421931 0.003678113 0.067668521 -0.021715118 -0.000281783 -0.052224108 -0.057200358 0.002917140 0.001243928 0.000215520 0.001156122 -0.011700166 0.022104840 0.000743156 0.021084537 -0.003511828 0.000879617 0.000994583 -0.001062914 0.000955233 -0.017605708 -0.010972930 -0.000140414 -0.003080689 0.017612753 -0.001031615 -0.030494563 -0.025192331 0.006551367 0.017383037 -0.004761583 -0.000333037 0.002085154 -0.008894977 0.000226009 0.003735927 0.003149138 -0.003797182 0.011343558 0.001341874 -0.003072871 0.003785278 -0.001076841 -0.002533719 0.001636397 -0.000878801 -0.002048118 0.001729750 -0.001873969 -0.003232081 0.004499444 -0.000982310 -0.007781585 0.092301662 0.032926770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.415682930382 -998.416553216526 -0.000870286143 -998.416524995117 0.000028221409 -998.416548503005 -0.000023507888 -998.416557099567 -0.000008596563 -998.416564235318 -0.000007135751 -998.416566484776 -0.000002249458 -998.416501635883 0.000064848894 -998.416501800538 -0.000000164655 -998.416501312692 0.000000487846 -998.416501831119 -0.000000518427 -998.416501849398 -0.000000018279 -998.416501849435 -0.000000000037 -998.416501849916 -0.000000000481 -998.416501849953 -0.000000000037 -998.416501849955 -0.000000000002 -998.416501849984 -0.000000000030 -998.416501850 17 9.943648401601e+02 -5.053973320319e+03 1.703676955145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844785 -18.844022 -18.836532 -18.833768 -18.832932 -18.832704 -18.831783 -14.252290 -14.246672 -14.244781 -10.055049 -10.024276 -10.022605 -10.022559 -10.013351 -9.989390 -9.972939 -9.938056 -1.153672 -1.144958 -1.143378 -1.019041 -0.998245 -0.988627 -0.987788 -0.880151 -0.813392 -0.801724 -0.732604 -0.708237 -0.701150 -0.662362 -0.639233 -0.577595 -0.570137 -0.541934 -0.533303 -0.513532 -0.509106 -0.505549 -0.497080 -0.494417 -0.488002 -0.476821 -0.471196 -0.458660 -0.449661 -0.439469 -0.422458 -0.419889 -0.404826 -0.386913 -0.382893 -0.348689 -0.314594 -0.309004 -0.302057 -0.298780 -0.297098 -0.294685 -0.289427 -0.285744 -0.276948 -0.270472 -0.266963 -0.264274 -0.171916 -0.170936 -0.167473 -0.102596 -0.090387 -0.022786 0.010969 0.023569 0.041293 0.043435 0.065922 0.080549 0.103693 0.110419 0.116183 0.119864 0.125996 0.128088 0.139273 0.145308 0.157668 0.165737 0.170627 0.181666 0.190277 0.193771 0.207085 0.213140 0.215670 0.238618 0.243428 0.250641 0.256387 0.263924 0.277290 0.282833 0.288918 0.298484 0.317792 0.329043 0.329905 0.338553 0.346395 0.356477 0.365903 0.381072 0.401858 0.416882 0.420124 0.451799 0.468374 0.489671 0.496965 0.501932 0.511305 0.518147 0.526376 0.533837 0.538066 0.550769 0.571668 0.580898 0.582495 0.608481 0.620599 0.626469 0.637564 0.646465 0.671947 0.680667 0.690449 0.716740 0.725144 0.743697 0.757163 0.770078 0.783681 0.787709 0.796965 0.824700 0.857978 0.877005 0.885379 0.903739 0.911116 0.926119 0.947765 0.982014 0.986397 1.032070 1.063556 1.076807 1.089766 1.093571 1.119442 1.130348 1.152430 1.184381 1.229503 1.280201 1.328362 1.333461 1.356701 1.527767 1.531236 1.605562 1.642254 1.689591 1.717913 1.733632 22.185630 22.492696 22.507881 22.524600 22.583986 22.602084 22.632843 22.731542 31.259838 31.311132 31.317449 41.417105 41.420596 41.437972 41.479523 41.506283 41.523146 41.527432 29.116342 29.116428 29.116766 29.116432 29.116479 29.116565 29.116581 22.047129 22.046934 22.046911 15.955796 15.953135 15.952255 15.953479 15.955224 15.952247 15.958212 15.955066 2.503054 2.497448 2.497483 2.525043 2.834635 2.823897 2.818029 1.663104 1.847547 1.949583 1.748984 2.116301 1.888399 1.736287 1.868063 2.247469 2.196967 1.699834 2.396317 2.057863 2.004253 1.827083 1.804029 2.044293 2.284948 2.155748 2.408792 2.250533 1.524452 1.553604 1.214387 1.320060 1.382882 1.217053 1.206266 1.606244 1.615583 2.467516 2.401998 2.453595 2.286817 2.016853 2.364467 2.407447 2.373073 2.494825 2.532672 2.454663 2.508789 2.586936 2.690047 1.937811 2.102294 2.683147 2.621531 2.218246 3.256504 3.348319 1.809466 2.123956 1.498008 1.701105 2.178560 1.919829 1.917629 1.753485 1.419750 2.208420 1.461246 2.207747 2.506391 2.508973 1.596777 2.802198 2.774526 1.722544 1.676531 2.163029 1.782208 1.660945 1.847283 2.069688 1.788597 1.830327 1.834752 1.882838 1.885318 1.879689 2.449719 2.129995 2.340714 2.273949 1.807785 2.274369 1.706416 2.095332 2.135823 2.150031 2.205024 2.170448 2.705345 1.909339 2.837594 2.764743 2.265416 2.184728 2.934989 2.334985 2.332731 2.305776 2.252573 2.388038 2.472105 2.556359 2.473620 2.471780 2.430622 2.407731 2.410895 2.308537 2.375778 2.383215 2.293066 2.447552 2.486617 2.432626 2.530292 2.572116 2.457884 2.424091 2.935331 2.514501 2.896492 2.748044 2.697363 2.845037 2.837387 2.901318 3.020890 2.941421 2.867081 2.660561 2.691838 2.772338 2.896513 2.727805 3.313705 3.154359 3.211564 3.736552 3.915674 4.910318 4.902950 5.059178 5.263948 5.328908 5.351366 5.448580 57.410710 57.394407 57.411093 57.411451 57.397601 57.394664 57.395855 57.387817 80.067671 80.067048 80.067013 105.851816 105.851162 105.847986 105.842167 105.839802 105.838805 105.838506 9.943648401601D+02 PT5516.500S 2018-02-26T16:29:46.000+01:00 Mulliken charges: 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 O O O O O O O N N N C C C C C C C C H H H H H H H -0.253111 -0.133697 -0.146126 -0.154212 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85948 0.93747 0.90394 0.99270 1.34118 1.10953 0.17843 0.42534 0.36934 1.13280 0.85874 0.99753 0.93334 1.07985 1.20518 0.98734 0.35573 0.35294 0.24650 1.13279 0.85877 0.99504 0.93262 0.99523 1.30423 0.97717 0.31247 0.41615 0.24586 1.13278 0.85879 0.99408 0.93093 1.35233 0.89774 1.03093 0.43466 0.19890 0.34596 1.13277 0.85880 0.99310 0.93508 1.12426 1.14018 1.01856 0.31294 0.31685 0.34553 1.13278 0.85879 0.99469 0.93059 1.28673 0.97538 1.01778 0.40357 0.23890 0.33638 1.13277 0.85881 0.99228 0.93386 0.91492 1.33440 1.03561 0.20049 0.42930 0.35048 1.15966 0.83053 0.89068 0.67009 0.96915 0.99511 0.94427 0.25819 0.18443 0.08880 1.15966 0.83048 0.89329 0.65114 0.99235 0.95412 0.96270 0.17614 0.09996 0.27386 1.15965 0.83050 0.89373 0.64272 0.96920 0.97678 0.96654 0.12875 0.14738 0.26548 1.17444 0.81383 0.76426 0.41554 0.91404 0.92063 0.72671 -0.03728 -0.11965 0.17628 1.17433 0.81380 0.75876 0.42485 0.93172 0.77842 0.87575 -0.17167 -0.03476 0.23405 1.17433 0.81387 0.75697 0.43507 0.79127 0.93115 0.86300 -0.05999 -0.26407 0.22389 1.17442 0.81386 0.77388 0.31073 0.81735 0.92379 0.79195 -0.00293 0.18694 0.17027 1.17432 0.81389 0.75857 0.40286 0.87996 0.84535 0.86587 -0.19424 -0.16553 0.23328 1.17436 0.81391 0.75683 0.61520 0.90969 0.98703 0.72550 0.27084 0.16091 0.18330 1.17415 0.81430 0.72425 0.73397 0.91058 0.88745 0.94833 0.16395 0.16147 0.23230 1.17441 0.81424 0.75438 0.70676 0.83016 1.00000 0.78379 0.13396 0.18141 0.12465 0.49501 0.17263 0.49971 0.21585 0.50348 0.24173 0.50976 0.25168 0.50842 0.23130 0.50919 0.23638 0.51177 0.23789 Mulliken charges: 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 O O O O O O O N N N C C C C C C C C H H H H H H H -0.249692 -0.149962 -0.170320 -0.177104 -0.178064 -0.175589 -0.182904 0.009094 0.006294 0.019268 0.251212 0.214742 0.334508 0.039744 0.385662 -0.597556 -0.750763 -0.503774 0.332367 0.284435 0.254792 0.238564 0.260281 0.254433 0.250334 0.00000 2.84423559e-01 -7.40262358e-01 -7.62016700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7229 -1.8816 -1.9369 2.7954 -111.4589 -122.4922 -102.0443 3.2404 -3.1783 1.3078 0.5396 -10.4938 9.9542 3.2404 -3.1783 1.3078 92.4875 1.0102 9.7665 -27.7879 -54.6563 -15.2750 3.3154 9.2081 -5.2239 -5.3717 -3052.1208 -2610.7534 -242.5455 26.3475 65.3745 32.9709 -44.0499 80.7602 -34.1379 -944.2344 -494.5180 -446.5890 10.3858 17.6585 12.4519 0 -998.4165018 4.041E-9 6.983E-5 0.4011712,-7.8018575,7.4006863,2.409175,-2.3629827,0.9722983 C01 [X(C8H7N3O7)] 0.2844236 -0.7402624 -0.7620167 @ -0.000094366 0.000136050 -0.000011633 -0.000055593 -0.000097470 0.000156287 0.000029827 -0.000013117 -0.000025177 0.000009526 -0.000070840 0.000028497 -0.000023973 -0.000020317 0.000040215 -0.000024435 0.000040012 -0.000023064 -0.000064699 0.000009430 0.000004287 0.000002247 0.000235790 -0.000134485 0.000032625 0.000105542 -0.000075654 0.000108540 -0.000056529 0.000010416 0.000130527 0.000092597 -0.000004203 -0.000019768 -0.000181336 0.000005418 -0.000142708 0.000001375 -0.000001576 0.000132867 -0.000169847 0.000017581 0.000033350 0.000122351 0.000004969 0.000028984 -0.000008770 0.000008083 -0.000031342 -0.000108366 0.000054130 -0.000059399 -0.000090224 0.000032155 0.000002018 -0.000013410 -0.000005425 -0.000024503 0.000033189 -0.000026900 -0.000011997 0.000000180 0.000002381 0.000006334 0.000019532 -0.000021337 0.000020718 0.000018041 0.000003695 0.000002444 0.000009277 -0.000010946 0.000012777 0.000006859 -0.000027714 250.10149999999987 AuxInfo=1/0/N:17,18,16,11,13,15,12,14,9,10,8,4,5,6,7,2,3,1/E:(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25OO1O1O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s1s12;s10s14;s13s15;s11;s1;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000264649 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H7N3O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.10149999999987 0 1 AuxInfo=1/0/N:17,18,16,11,13,15,12,14,9,10,8,4,5,6,7,2,3,1/E:(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25OO1O1O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s1s12;s10s14;s13s15;s11;s1;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23378.inp" -scrdir="/scratch/" chk=000264649-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 000264649 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 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 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| 0.000239 0.000077 0.034007 0.010749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.605097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.5149944717 194 460 194 66 66 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 25 25 25 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 0 0 0 0 0 250.10149999999987 AuxInfo=1/0/N:17,18,16,11,13,15,12,14,9,10,8,4,5,6,7,2,3,1/E:(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25OO1O1O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s1s12;s10s14;s13s15;s11;s1;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.538107 0.000000 2.937652 2.284311 0.000000 6.366407 6.659360 6.842285 0.000000 6.428981 5.484444 6.212660 2.279296 0.000000 4.243547 6.801234 6.619093 4.766617 6.110009 0.000000 2.829992 6.162982 5.442834 6.143299 7.138973 2.279039 0.000000 2.714416 1.283861 1.288013 6.102821 5.291611 6.068912 5.258774 0.000000 5.693441 5.487206 5.884134 1.289755 1.289428 4.951000 6.034417 5.045222 0.000000 3.033540 5.851760 5.448347 4.963399 6.019934 1.289325 1.288139 5.017906 4.894740 0.000000 3.734842 3.045387 3.411129 3.660039 2.894844 5.031207 5.157647 2.500355 2.548666 4.364977 0.000000 2.398282 2.375067 2.372712 4.745937 4.280393 4.756964 4.316901 1.490258 3.786971 3.813017 1.415438 0.000000 4.206842 4.359246 4.599768 2.376141 2.389787 4.124865 4.796413 3.767490 1.489367 3.760994 1.427596 2.388201 0.000000 1.376815 3.387438 2.995387 5.004823 5.113446 3.656800 2.911720 2.464037 4.327221 2.555391 2.528829 1.424409 2.840931 0.000000 2.493282 4.607671 4.331629 4.121885 4.788009 2.368788 2.383869 3.762563 3.756386 1.483409 2.884968 2.420324 2.435123 1.428325 0.000000 3.749035 4.994268 4.976652 2.729053 3.584456 2.738210 3.595625 4.262082 2.446700 2.456049 2.486414 2.772542 1.404411 2.461500 1.403847 0.000000 4.941311 3.076772 3.761493 4.298686 2.776198 6.514981 6.640364 2.917752 3.067176 5.877665 1.512795 2.552675 2.601293 3.898860 4.396895 3.893230 0.000000 1.496840 4.513914 3.163734 7.255961 7.511130 4.912333 2.957276 3.525221 6.698964 3.633112 4.771319 3.450455 5.232758 2.499911 3.411655 4.701579 5.903054 0.000000 4.647418 6.060988 6.048568 2.386716 3.850829 2.405616 3.871498 5.355284 2.620783 2.636593 3.468497 3.865762 2.168662 3.449673 2.165469 1.093349 4.768673 5.518420 0.000000 5.461818 3.225170 4.486372 4.569920 2.671068 6.875977 7.193616 3.461371 3.285315 6.353656 2.159777 3.167756 3.046684 4.467067 4.910015 4.339492 1.104045 6.586752 5.141198 0.000000 5.757912 4.133604 4.512854 3.940250 2.406090 6.905321 7.180087 3.855643 2.829256 6.359856 2.169356 3.375563 2.818473 4.617751 4.908673 4.179836 1.101054 6.606512 4.904155 1.763759 0.000000 4.910339 2.572997 3.112308 5.314032 3.856734 7.153148 6.948616 2.468093 4.119097 6.359757 2.175584 2.682401 3.485104 4.097211 4.888704 4.645844 1.100018 5.724437 5.607819 1.783764 1.793018 0.000000 2.139933 5.397949 3.999520 7.061998 7.649500 4.373226 2.267855 4.327934 6.695007 3.136149 5.104610 3.937144 5.292439 2.786549 3.250784 4.539255 6.359683 1.099634 5.193053 7.095932 6.944602 6.311130 0.000000 2.119709 4.247258 2.444866 7.378733 7.467764 5.698077 3.874015 3.165239 6.746954 4.410065 4.657898 3.377924 5.317616 2.834627 3.912402 5.031347 5.586804 1.102742 5.927476 6.367376 6.236561 5.245677 1.832733 0.000000 2.059198 4.921338 3.763952 8.225278 8.414402 5.508758 3.446516 4.132178 7.640793 4.286274 5.648176 4.269257 6.158548 3.336579 4.251904 5.598700 6.733833 1.098411 6.391117 7.329992 7.516772 6.493539 1.806820 1.813129 0.000000 C8H7N3O7 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 0 0 0 0 0 250.10149999999987 AuxInfo=1/0/N:17,18,16,11,13,15,12,14,9,10,8,4,5,6,7,2,3,1/E:(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25OO1O1O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s1s12;s10s14;s13s15;s11;s1;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4803599 0.3957514 0.2291537 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= 7503 NPrTT= 39739 LenC2= 6692 LenP2D= 22484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.01D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -997.718546688600 -997.938243325099 -0.219696636499 -998.275932286204 -0.337688961105 -993.974489784262 4.301442501942 -997.909009813264 -3.934520029003 -998.357224315571 -0.448214502307 -998.161245069394 0.195979246178 -998.403747140155 -0.242502070761 -998.414000251903 -0.010253111748 -998.416046104046 -0.002045852143 -998.416306123296 -0.000260019251 -998.416370864967 -0.000064741671 -998.416393454122 -0.000022589155 -998.416447775759 -0.000054321637 -998.416446349224 0.000001426536 -998.416447874609 -0.000001525385 -998.416448051911 -0.000000177302 -998.416448135557 -0.000000083646 -998.416448145337 -0.000000009780 -998.416448145839 -0.000000000502 -998.416448146086 -0.000000000247 -998.416448146076 0.000000000011 -998.416448146108 -0.000000000032 -998.416448146 23 9.943652711869e+02 -5.053974276265e+03 1.703677562460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613082. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 6.47D+02 8.61D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 8.88D+02 6.97D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 1.56D+00 1.09D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 1.75D-03 4.70D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 8.25D-07 9.28D-05. 23 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 8.94D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 2.36D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.539 1.676 171.809 -7.119 -3.506 77.276 446.180 -8.216 408.017 -58.759 -30.823 198.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1446.400S 2018-02-26T16:35:55.000+01:00 -18.84478 -18.84402 -18.83653 -18.83376 -18.83293 -18.83270 -18.83178 -14.25229 -14.24667 -14.24478 -10.05503 -10.02426 -10.02259 -10.02254 -10.01334 -9.98937 -9.97294 -9.93805 -1.15367 -1.14495 -1.14338 -1.01904 -0.99824 -0.98862 -0.98779 -0.88014 -0.81339 -0.80172 -0.73260 -0.70823 -0.70114 -0.66236 -0.63923 -0.57759 -0.57013 -0.54193 -0.53330 -0.51353 -0.50910 -0.50554 -0.49708 -0.49441 -0.48800 -0.47682 -0.47119 -0.45866 -0.44966 -0.43946 -0.42245 -0.41988 -0.40482 -0.38691 -0.38288 -0.34868 -0.31459 -0.30900 -0.30205 -0.29878 -0.29709 -0.29468 -0.28942 -0.28574 -0.27694 -0.27047 -0.26696 -0.26427 -0.17191 -0.17093 -0.16747 -0.10259 -0.09038 -0.02276 0.01099 0.02358 0.04130 0.04344 0.06594 0.08056 0.10370 0.11043 0.11620 0.11988 0.12601 0.12809 0.13930 0.14531 0.15767 0.16574 0.17063 0.18168 0.19035 0.19378 0.20710 0.21317 0.21570 0.23864 0.24350 0.25066 0.25639 0.26393 0.27730 0.28284 0.28894 0.29852 0.31783 0.32910 0.33002 0.33858 0.34648 0.35651 0.36592 0.38108 0.40189 0.41687 0.42012 0.45181 0.46839 0.48968 0.49700 0.50194 0.51132 0.51816 0.52639 0.53385 0.53806 0.55077 0.57167 0.58090 0.58250 0.60848 0.62060 0.62647 0.63754 0.64646 0.67197 0.68069 0.69044 0.71673 0.72515 0.74371 0.75718 0.77009 0.78370 0.78771 0.79699 0.82470 0.85798 0.87703 0.88538 0.90375 0.91111 0.92613 0.94775 0.98204 0.98643 1.03207 1.06358 1.07681 1.08977 1.09357 1.11945 1.13036 1.15244 1.18437 1.22961 1.28022 1.32836 1.33345 1.35668 1.52778 1.53123 1.60556 1.64224 1.68958 1.71790 1.73362 22.18565 22.49270 22.50790 22.52462 22.58399 22.60210 22.63286 22.73156 31.25984 31.31114 31.31745 41.41711 41.42060 41.43798 41.47953 41.50629 41.52315 41.52744 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 21 22 23 24 25 O O O O O O O N N N C C C C C C C C H H H H H H H -0.249705 -0.149969 -0.170319 -0.177107 -0.178078 -0.175612 -0.182910 0.009091 0.006253 0.019238 0.251378 0.214899 0.334580 0.039577 0.385720 -0.597606 -0.750806 -0.503847 0.332337 0.284427 0.254775 0.238584 0.260287 0.254450 0.250362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O O N N N C C C C C C C C -0.249705 -0.149969 -0.170319 -0.177107 -0.178078 -0.175612 -0.182910 0.009091 0.006253 0.019238 0.251378 0.214899 0.334580 0.039577 0.385720 -0.265269 0.026981 0.261252 0.00000 4.04060763e-01 -7.26532184e-01 -7.19913096e-01 1.95539465e+02 1.67637316e+00 1.71808936e+02 -7.11862814e+00 -3.50637976e+00 7.72760913e+01 -6.7709 -2.5065 -0.0006 0.0001 0.0004 4.4299 33.0608 40.0191 49.5398 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0529 39.9959 49.5330 68.4184 80.0445 114.8082 119.6465 141.1233 150.7463 168.9583 179.6435 194.4965 242.1416 260.6195 299.2912 311.2992 325.7866 331.8488 367.3300 381.9472 433.1943 491.3047 511.1405 578.2250 597.7700 637.9879 661.7489 673.0697 701.4171 723.6044 728.9078 743.5882 785.5792 812.6050 861.0606 895.6471 948.4275 1020.7830 1033.7030 1061.9064 1099.4736 1135.1894 1147.0712 1198.5515 1199.3357 1211.9367 1236.4884 1254.3157 1334.7492 1362.6960 1375.9455 1384.9143 1396.0330 1409.7251 1424.3739 1449.9201 1453.4343 1461.0357 1469.8037 1480.3766 1553.3234 1600.2126 3012.8900 3014.5119 3097.3412 3128.7644 3132.8554 3160.3450 3183.5254 13.2506 9.3384 6.5948 8.6276 4.5128 4.6016 1.1611 1.4751 3.7155 7.9317 4.6499 4.2473 6.1785 6.6025 8.1074 9.1044 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