Gaussian 09 GINC-KIMIK2080 CBGUSER 000263415 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 206.0952999999999 0 1 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15751.inp" -scrdir="/scratch/" chk=000263415.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 000263415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 11 14 15 15 15 12 13 9 9 10 12 14 12 13 15 8 10 16 14 11 11 13 17 18 19 20 1.2051 1.2026 1.2394 1.2063 1.4131 1.4723 1.4362 1.3938 1.4812 1.493 1.3806 1.3881 1.0344 1.3362 1.4425 1.3963 1.4527 1.0888 1.1034 1.1034 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 12 13 8 8 10 7 3 3 4 5 5 7 9 9 10 1 1 5 2 2 6 5 5 8 6 6 6 18 18 19 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 14 14 13 15 15 10 16 16 14 4 11 11 7 11 11 10 13 13 5 6 6 6 11 11 8 17 17 18 19 20 19 20 20 122.915 106.517 130.568 127.5371 114.9515 117.5113 110.9497 122.6857 126.3647 107.7038 124.4488 114.6863 120.8649 105.552 121.9441 132.504 118.7858 121.2849 119.9293 118.284 129.0586 112.6573 115.7265 129.2562 115.0173 109.2777 122.5757 128.1467 110.6458 110.6709 109.7867 108.9758 108.3321 108.3646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 12 12 15 15 12 12 12 13 13 13 10 16 8 8 16 16 7 7 3 3 4 4 5 5 7 7 9 9 10 10 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 8 8 10 10 10 10 14 14 11 11 11 11 11 11 11 11 13 13 13 13 7 11 7 11 1 6 1 6 8 17 8 17 1 5 1 5 2 11 2 11 18 19 20 18 19 20 14 14 5 11 5 11 5 17 10 13 10 13 9 13 9 13 2 6 2 6 179.9948 -0.0049 -0.0137 179.9866 179.9357 0.0109 -0.0536 -179.9783 0.0093 -179.9987 179.9999 -0.0081 -179.9444 -0.0297 0.1449 -179.9404 -179.9535 0.0398 -0.0447 179.9485 61.8274 -59.0733 -178.6509 -118.0928 121.0066 1.4289 -0.0082 -179.9982 0.0138 -179.9865 -179.9967 0.003 -0.0009 -179.9923 -0.0407 179.9657 179.9671 -0.0264 -179.9786 0.0151 0.0217 -179.9846 -0.0439 179.964 179.9626 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26895 LenC2= 4662 LenP2D= 16391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.30D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00903 0.01014 0.01127 0.01130 0.01206 0.01322 0.01527 0.01623 0.01731 0.01778 0.01791 0.01950 0.03933 0.07265 0.07562 0.09919 0.14670 0.15060 0.16000 0.16050 0.16075 0.17764 0.20869 0.24468 0.24610 0.24909 0.25001 0.25002 0.25020 0.25487 0.27975 0.30871 0.31810 0.32785 0.33303 0.33308 0.33681 0.34962 0.35639 0.36710 0.37499 0.40861 0.41878 0.42334 0.45137 0.45822 0.50470 0.55914 0.66089 0.69428 0.83338 1.02108 1.03863 RFO step: Lambda=-2.33189224D-06. 1 2 3 0.00101030 0.00000230 0.00000000 0.00000154 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.36952 2.36819 2.50119 2.42037 2.63570 2.72233 2.65512 2.62663 2.79968 2.80580 2.66486 2.59136 1.93507 2.52243 2.72227 2.65374 2.76861 2.05032 2.08283 2.08254 2.07656 2.16740 1.88309 2.23270 2.22543 2.01562 2.04213 1.96611 2.16685 2.15022 1.81682 2.14494 2.02195 2.11630 1.82025 2.12499 2.33794 2.05501 2.14683 2.08135 2.10575 2.20763 1.96978 2.06716 2.21861 1.99741 1.93850 2.14929 2.19539 1.91882 1.91784 1.87419 1.89862 1.92622 1.92821 -3.14035 0.00074 0.00139 -3.14071 -3.13763 -0.00228 0.00379 3.13913 -0.00147 3.14137 3.14027 -0.00007 3.13635 0.00145 -0.00362 -3.13853 3.13728 0.00083 -0.00595 3.14078 1.05710 -1.03205 -3.12999 -2.08305 2.11099 0.01304 0.00005 3.14113 -0.00092 3.14128 3.14118 0.00019 0.00086 3.14116 0.00048 -3.14153 3.14141 -0.00061 -3.14017 0.00183 0.00074 -3.14045 0.00363 3.13955 -3.13839 -0.00247 0.00001 0.00034 0.00046 -0.00002 -0.00019 -0.00012 -0.00002 0.00009 -0.00006 0.00007 -0.00003 0.00009 0.00002 -0.00001 0.00006 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00006 0.00007 0.00009 -0.00001 -0.00007 -0.00015 0.00007 -0.00006 -0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00005 0.00000 0.00017 -0.00011 -0.00006 0.00009 -0.00004 -0.00005 -0.00006 0.00003 0.00001 0.00000 0.00005 -0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00014 0.00012 -0.00014 0.00012 0.00008 0.00000 0.00007 0.00000 0.00020 -0.00008 0.00019 -0.00009 0.00018 -0.00004 0.00019 -0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00005 0.00003 -0.00005 -0.00003 0.00002 0.00004 -0.00008 -0.00009 -0.00004 -0.00006 -0.00013 0.00011 -0.00011 0.00013 0.00031 0.00007 -0.00028 0.00047 0.00018 0.00002 0.00015 -0.00031 0.00090 -0.00016 0.00022 0.00004 0.00008 0.00015 0.00005 0.00008 -0.00050 0.00004 0.00009 0.00005 -0.00005 -0.00008 0.00018 -0.00010 -0.00022 0.00000 0.00023 0.00001 -0.00015 0.00015 0.00010 0.00010 -0.00002 -0.00009 -0.00009 -0.00009 0.00018 -0.00038 0.00015 0.00023 -0.00028 0.00007 0.00022 -0.00021 0.00028 -0.00006 -0.00020 0.00023 -0.00003 -0.00015 -0.00012 -0.00013 0.00000 0.00020 0.00019 -0.00136 -0.00086 -0.00116 -0.00067 -0.00308 0.00246 -0.00332 0.00223 0.00121 0.00013 0.00141 0.00034 0.00395 -0.00198 0.00340 -0.00253 0.00414 -0.00006 0.00470 0.00050 0.00153 0.00170 0.00161 0.00104 0.00121 0.00112 -0.00008 0.00033 0.00079 0.00021 0.00038 -0.00020 -0.00068 0.00042 -0.00028 -0.00003 -0.00005 0.00020 -0.00121 -0.00146 -0.00055 -0.00079 -0.00305 0.00159 -0.00280 0.00184 -0.00037 0.00007 0.00076 -0.00057 -0.00043 -0.00027 -0.00028 0.00053 -0.00143 0.00032 -0.00024 -0.00003 -0.00007 -0.00018 -0.00024 -0.00017 0.00076 -0.00006 -0.00012 -0.00008 0.00004 0.00012 -0.00026 0.00014 0.00026 -0.00007 -0.00019 0.00014 0.00027 -0.00040 -0.00041 -0.00006 -0.00015 0.00022 0.00007 0.00014 -0.00021 0.00043 -0.00011 -0.00032 0.00048 -0.00022 -0.00026 0.00058 -0.00062 0.00005 0.00047 -0.00037 -0.00010 0.00005 0.00020 0.00023 -0.00005 -0.00007 -0.00037 -0.00021 -0.00009 -0.00022 -0.00011 -0.00003 0.00022 -0.00001 0.00024 0.00029 0.00003 0.00028 0.00002 0.00039 0.00013 0.00016 -0.00011 0.00092 -0.00056 0.00116 -0.00032 -0.00224 -0.00234 -0.00215 -0.00245 -0.00255 -0.00236 0.00008 0.00014 0.00009 -0.00005 0.00003 -0.00010 -0.00022 0.00004 -0.00008 -0.00007 0.00016 0.00017 -0.00037 -0.00038 -0.00022 -0.00023 -0.00099 0.00064 -0.00098 0.00065 -0.00007 0.00015 0.00048 -0.00011 -0.00025 -0.00025 -0.00013 0.00022 -0.00054 0.00016 -0.00002 0.00001 0.00001 -0.00004 -0.00019 -0.00010 0.00025 -0.00002 -0.00004 -0.00003 -0.00001 0.00004 -0.00009 0.00004 0.00004 -0.00007 0.00004 0.00014 0.00011 -0.00026 -0.00031 0.00004 -0.00017 0.00013 -0.00002 0.00005 -0.00003 0.00005 0.00004 -0.00009 0.00020 -0.00015 -0.00003 0.00036 -0.00034 -0.00001 0.00027 -0.00013 -0.00013 -0.00009 0.00008 0.00010 -0.00005 0.00014 -0.00018 -0.00157 -0.00096 -0.00138 -0.00077 -0.00311 0.00269 -0.00333 0.00246 0.00150 0.00017 0.00169 0.00036 0.00435 -0.00185 0.00356 -0.00264 0.00506 -0.00062 0.00586 0.00018 -0.00071 -0.00064 -0.00054 -0.00141 -0.00135 -0.00124 0.00000 0.00047 0.00088 0.00016 0.00041 -0.00031 -0.00091 0.00046 -0.00036 -0.00010 0.00011 0.00037 -0.00159 -0.00184 -0.00077 -0.00102 -0.00404 0.00223 -0.00377 0.00249 2.36945 2.36834 2.50167 2.42026 2.63545 2.72208 2.65499 2.62685 2.79915 2.80596 2.66484 2.59138 1.93508 2.52240 2.72208 2.65364 2.76886 2.05030 2.08279 2.08252 2.07654 2.16744 1.88301 2.23274 2.22547 2.01555 2.04217 1.96626 2.16696 2.14997 1.81650 2.14498 2.02179 2.11642 1.82024 2.12504 2.33790 2.05505 2.14687 2.08126 2.10595 2.20748 1.96975 2.06752 2.21827 1.99740 1.93877 2.14916 2.19526 1.91872 1.91792 1.87429 1.89857 1.92636 1.92804 3.14127 -0.00022 0.00001 -3.14148 -3.14073 0.00040 0.00046 -3.14159 0.00002 3.14154 -3.14122 0.00029 3.14070 -0.00040 -0.00006 -3.14117 -3.14085 0.00021 -0.00009 3.14097 1.05639 -1.03269 -3.13053 -2.08446 2.10964 0.01180 0.00005 -3.14158 -0.00004 3.14144 -3.14159 -0.00012 -0.00004 -3.14156 0.00012 3.14156 3.14152 -0.00024 3.14143 -0.00001 -0.00003 -3.14147 -0.00041 -3.14141 3.14103 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000094 0.005898 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.497642e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 11 14 15 15 15 12 13 9 9 10 12 14 12 13 15 8 10 16 14 11 11 13 17 18 19 20 1.2539 1.2532 1.3236 1.2808 1.3948 1.4406 1.405 1.39 1.4815 1.4848 1.4102 1.3713 1.024 1.3348 1.4406 1.4043 1.4651 1.085 1.1022 1.102 1.0989 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-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 = 0.0|-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 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 10 10 12 12 12 13 8 8 10 7 3 3 4 5 5 7 9 9 10 1 1 5 2 2 6 5 5 8 6 6 6 18 18 19 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 14 14 13 15 15 10 16 16 14 4 11 11 7 11 11 10 13 13 5 6 6 6 11 11 8 17 17 18 19 20 19 20 20 124.1828 107.8931 127.924 127.5078 115.4866 117.0055 112.65 124.1512 123.1988 104.0958 122.8958 115.8494 121.2548 104.2929 121.7531 133.9539 117.7431 123.0043 119.2526 120.6508 126.4878 112.8603 118.4393 127.1169 114.443 111.068 123.1453 125.7867 109.94 109.8844 107.3831 108.7829 110.3645 110.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 12 12 15 15 12 12 12 13 13 13 10 16 8 8 16 16 7 7 3 3 4 4 5 5 7 7 9 9 10 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 8 8 10 10 10 10 14 14 11 11 11 11 11 11 11 11 13 13 13 7 11 7 11 1 6 1 6 8 17 8 17 1 5 1 5 2 11 2 11 18 19 20 18 19 20 14 14 5 11 5 11 5 17 10 13 10 13 9 13 9 13 2 6 2 180.0714 0.0422 0.0797 -179.9494 -179.7728 -0.1307 0.2172 -180.1408 -0.0844 179.9874 -180.0756 -0.0038 179.6999 0.0829 -0.2075 -179.8245 -180.2473 0.0475 -0.3412 179.9537 60.5674 -59.1318 -179.3351 -119.3501 120.9506 0.7474 0.0029 -180.0263 -0.0526 179.9819 -180.0237 0.0107 0.0495 -180.0246 0.0277 180.0036 179.9893 -0.0348 180.0815 0.1047 0.0422 -179.9346 0.2081 -180.1171 180.1836 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0952999999999 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.625073 0.000000 6.163365 4.196919 0.000000 6.342364 2.761874 2.163927 0.000000 2.302468 4.063353 4.047195 4.758086 0.000000 2.347773 2.277357 4.732346 4.288238 2.385638 0.000000 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0.21110 0.01192 0.01125 -0.02748 0.01803 0.00205 -0.16326 -0.05297 -0.01038 0.00821 0.00726 0.01030 0.03131 0.03702 0.00198 0.01733 0.00416 0.00064 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00003 -0.00016 -0.00013 -0.00010 -0.00014 -0.00002 -0.00015 -0.00030 0.00021 0.00190 0.00238 0.00645 0.00151 0.00547 0.01883 -0.00715 -0.00580 0.06497 0.03376 0.00595 0.08365 -0.04252 0.02224 -0.04165 -0.00022 -0.02232 -0.01159 -0.00080 0.00101 -0.01232 0.07223 -0.05768 -0.06188 0.00406 -0.09797 -0.00310 -0.24303 -0.00160 0.00034 0.01738 0.01608 0.00044 -0.01780 0.00315 -0.00802 -0.01577 -0.00047 -0.00041 -0.00051 -0.00077 -0.00057 0.02309 -0.00069 0.00074 0.01737 -0.05782 -0.00875 -0.01901 0.07121 0.01994 0.07798 0.02032 -0.00724 -0.12008 -0.08709 -0.01380 0.04651 0.01803 -0.02580 0.00303 -0.04762 -0.02250 0.00016 -0.00689 -0.03793 -0.01276 -0.05462 0.01495 -0.00320 -0.02948 -0.00140 0.07899 -0.06600 -0.00656 -0.01410 -0.01294 0.01834 0.10837 -0.04012 -0.00246 0.00153 -0.01575 -0.06791 0.00491 -0.00379 0.00664 -0.00250 0.00331 -0.00199 -0.05606 0.00709 -0.00173 0.03926 -0.06915 0.00260 0.00242 0.02472 0.00249 -0.00940 -0.14473 0.00341 -0.00840 0.03723 -0.13214 0.34272 -0.07137 -0.12693 0.24501 0.27025 0.01006 -0.23040 0.02457 0.03480 0.22026 0.13558 -0.53285 -0.78818 0.74085 0.24904 -0.53452 -0.18421 0.26016 -0.06398 0.05257 -0.04674 -0.02313 0.03082 0.02736 0.01404 0.00118 -0.00072 0.01409 0.00833 0.00211 -0.00089 0.00677 0.00257 0.00633 0.00584 0.00135 -0.00082 0.00289 0.00133 0.00006 -0.00039 0.00003 -0.00012 -0.00017 0.00029 0.00022 0.00023 -0.00052 0.00050 0.00018 0.00030 0.00020 0.00060 0.00271 -0.00156 -0.00432 0.00348 -0.00432 0.00131 -0.00452 -0.00494 0.00171 -0.00322 0.00319 0.00181 -0.00254 0.00119 0.00096 0.00592 -0.00301 -0.00007 -0.00055 -0.00137 -0.00010 0.00329 -0.00898 0.05809 -0.05038 -0.03682 0.00362 -0.07804 -0.00074 -0.13911 -0.00134 -0.00031 0.02694 -0.03516 -0.00008 -0.00202 0.00250 0.01785 0.03060 0.00118 -0.00123 -0.00108 0.00004 -0.00064 -0.03097 0.08178 -0.00119 0.13756 -0.16330 -0.01346 -0.35741 0.43457 0.22207 0.64966 0.35577 -0.09726 -1.47945 -0.90853 -0.15387 0.70667 0.22991 -0.02355 0.01543 -0.38846 -0.13016 0.01749 -0.38500 -0.79849 -0.37989 0.01287 0.22501 -0.03455 0.02413 -0.01242 0.41854 -1.00137 -0.32884 0.21700 0.34974 0.53515 0.96651 -0.10228 -0.01173 -0.03107 -0.39229 -0.57786 -0.09873 -0.02803 0.45943 -0.01441 -0.20085 -0.01378 -0.35795 0.09313 -0.01236 0.49223 -0.28420 -0.02052 0.00713 0.29903 -0.00679 0.01838 0.13881 0.27143 0.03028 0.16536 -0.57747 -0.97762 0.18741 -0.22857 -1.02765 0.28334 -0.00039 0.40861 -0.44138 0.01411 -0.46048 -0.34174 1.06527 1.95816 -1.71720 0.03270 0.76928 0.00928 -0.21093 -0.38158 0.13861 0.12469 0.34364 0.03029 -0.05394 -0.04853 -0.00276 -0.00335 -0.11565 -0.06217 -0.00908 0.00595 -0.02637 0.00990 0.02157 0.02618 -0.00178 0.03512 0.00268 -0.00260 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13245 0.85921 0.97426 0.83661 1.06458 1.30081 1.04781 0.19211 0.40845 0.36563 1.13245 0.85918 0.97539 0.83915 1.27607 1.11235 1.02308 0.37936 0.22246 0.35283 1.13254 0.85903 0.97044 0.91987 1.32689 0.94613 1.09477 0.43132 0.19473 0.39768 1.13261 0.85889 0.98575 0.90752 1.20700 1.09816 1.04486 0.31574 0.24782 0.34009 1.15928 0.83090 0.83468 0.75837 0.96024 0.98562 1.12280 0.08802 0.16137 0.42931 1.15930 0.83093 0.82839 0.73529 0.96194 0.95390 1.14069 0.09449 0.11246 0.44245 1.15923 0.83098 0.83951 0.74862 0.98930 0.93518 1.15249 0.18127 0.15999 0.41394 1.16001 0.83007 0.90922 0.80945 0.82356 1.12673 0.88784 -0.06756 0.22923 0.28124 1.15946 0.83056 0.89901 0.54751 1.01823 0.97437 1.00441 0.17891 0.02461 0.29203 1.17437 0.81405 0.77580 0.23500 0.84074 0.89034 0.82898 -0.09300 -0.06492 0.17486 1.17405 0.81412 0.73910 0.36149 0.79126 0.89743 0.98531 -0.02111 -0.04169 0.25676 1.17440 0.81441 0.79334 0.11901 0.87995 0.83579 0.81137 0.03446 0.15000 0.14427 1.17445 0.81398 0.79171 0.19670 0.82662 0.92084 0.78086 0.05917 0.06982 0.15431 1.17444 0.81421 0.78650 0.43569 0.97392 0.75611 0.82704 0.08675 0.09275 0.19658 1.17424 0.81438 0.73330 0.71243 0.93623 0.78553 0.96509 0.16781 0.10257 0.21380 0.45685 0.13133 0.49750 0.19436 0.50775 0.23817 0.50758 0.23830 0.49752 0.21700 4.2530 1.9537 0.0020 4.6802 -103.0267 -85.8609 -82.3449 -7.3197 0.0012 0.0041 -12.6159 4.5499 8.0659 -7.3197 0.0012 0.0041 21.0477 -8.7144 0.1862 25.7476 23.2815 0.0271 -4.4913 -1.1472 -0.0126 0.0001 -2064.1812 -1707.6208 -80.9069 67.0456 -0.0237 -95.8166 -0.0604 0.3131 -0.5361 -519.8823 -291.7769 -286.3725 -0.0362 0.0626 3.6043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0952999999999 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.713880 0.000000 6.250288 4.319484 0.000000 6.453050 2.803149 2.287730 0.000000 2.342934 4.104115 4.065443 4.811917 0.000000 2.361571 2.352399 4.812604 4.369016 2.358615 0.000000 4.512836 4.954199 2.617858 4.320624 2.184065 4.096903 0.000000 4.235964 5.947246 4.014601 5.687167 2.259246 4.582109 1.410183 0.000000 5.631742 3.013238 1.323572 1.280804 3.734458 3.838369 3.040327 4.413626 0.000000 3.630912 3.660908 2.671865 3.616115 1.394753 2.767110 1.371290 2.314832 2.435304 0.000000 4.195420 2.435744 2.343018 2.372826 2.445180 2.477440 2.554538 3.700495 1.440564 1.404297 0.000000 1.253896 3.662457 5.050020 5.206593 1.440594 1.389955 3.580290 3.653516 4.381297 2.505675 2.943157 0.000000 3.740899 1.253192 3.712619 2.906215 2.855722 1.481528 3.816996 4.723227 2.553613 2.475739 1.465085 2.575760 0.000000 2.943539 5.492653 4.652783 5.879656 1.405027 3.714411 2.164997 1.334815 4.682630 2.263542 3.603948 2.556848 4.240090 0.000000 2.794296 2.761389 6.170235 5.350511 3.717126 1.484764 5.576267 5.974859 5.076389 4.251872 3.832254 2.431577 2.529255 4.976268 0.000000 5.512425 5.338001 2.044415 4.126098 3.171554 4.872483 1.023993 2.158347 2.887780 2.113461 2.910749 4.523943 4.329266 3.150392 6.355809 0.000000 2.798264 6.254880 5.737752 6.903577 2.195059 4.227960 3.225141 2.157010 5.733320 3.299661 4.580546 2.892662 5.021564 1.084980 5.285595 4.180670 0.000000 2.781097 3.511197 6.771769 6.040307 4.057311 2.129681 6.005189 6.271602 5.727413 4.741351 4.460432 2.723156 3.251858 5.196212 1.102186 6.827865 5.374462 0.000000 2.763608 3.524182 6.779036 6.053078 4.051533 2.128864 6.004894 6.266778 5.736822 4.742263 4.467034 2.711866 3.261296 5.188201 1.102035 6.829865 5.362521 1.792062 0.000000 3.866411 2.202215 6.200307 4.987432 4.453095 2.094497 6.066950 6.666591 4.981626 4.698743 3.954798 3.334521 2.500597 5.797851 1.098867 6.727622 6.226819 1.807005 1.808129 0.000000 0.7928345 0.6626439 0.3617947 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 5050 NPrTT= 26895 LenC2= 4657 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.34D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -804.801470939433 -803.762464535493 1.039006403940 -804.524529129126 -0.762064593633 -804.929858892983 -0.405329763857 -805.075651757743 -0.145792864760 -805.167590904915 -0.091939147172 -805.229192377520 -0.061601472604 -805.233418407446 -0.004226029926 -805.234971868818 -0.001553461372 -805.235073645194 -0.000101776376 -805.235080911958 -0.000007266764 -805.235082033934 -0.000001121976 -805.235070580515 0.000011453419 -805.235070553227 0.000000027288 -805.235070677009 -0.000000123782 -805.235070712098 -0.000000035089 -805.235070760900 -0.000000048802 -805.235070764283 -0.000000003383 -805.235070764450 -0.000000000167 -805.235070764441 0.000000000009 -805.235070764455 -0.000000000014 -805.235070764 21 8.026529812356e+02 -3.918793011156e+03 1.293719457009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67324009e+00 7.68634448e-01 7.99079835e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.070623726 -0.006026672 0.000011289 -0.044311866 -0.067407675 0.000000446 -0.032411307 0.092079409 0.000084803 -0.064401540 -0.085622716 -0.000101170 -0.020129493 0.008830157 0.000027655 0.013658414 0.004544132 -0.000091542 0.001581806 -0.014990310 -0.000020607 0.020294174 0.019895323 0.000006482 0.078393184 0.000872174 0.000038930 0.003821477 0.003104039 0.000023061 0.011125784 -0.003279267 -0.000028907 -0.066568007 0.014762448 -0.000112656 0.038699726 0.049751921 0.000017159 -0.014231853 -0.018496237 0.000011462 -0.003225202 -0.005869822 -0.000235803 0.009147247 -0.008223389 -0.000009740 -0.003675800 0.001808652 -0.000001310 0.000447152 0.002485951 -0.000440604 0.000342710 0.002731406 0.000600525 0.000819669 0.009050476 0.000220526 0.092079409 0.028880951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.260728113161 -805.260756997858 -0.000028884697 -805.260749822094 0.000007175764 -805.260757337901 -0.000007515807 -805.260757595736 -0.000000257835 -805.260757660233 -0.000000064497 -805.260757671569 -0.000000011337 -805.260757671969 -0.000000000399 -805.260757672083 -0.000000000114 -805.260757672092 -0.000000000009 -805.260757672 10 8.019978323078e+02 -3.903254477287e+03 1.286289422772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.804328 -18.799839 -18.798602 -18.780525 -14.221699 -14.142024 -14.133716 -14.107479 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0.699297 0.728351 0.746594 0.749929 0.775224 0.795092 0.806421 0.817667 0.842001 0.856495 0.881280 0.886757 0.926979 0.953136 1.001189 1.017149 1.030258 1.051462 1.055163 1.129590 1.140283 1.157732 1.209591 1.296179 1.349163 1.380071 1.410700 1.449652 1.586373 1.635969 1.688181 1.761088 22.229832 22.343484 22.403007 22.521935 22.538859 22.640320 31.335993 31.360214 31.413316 31.432079 31.459671 41.452022 41.497022 41.522803 41.562741 29.116508 29.117134 29.117375 29.116616 22.047282 22.042442 22.044044 22.048260 22.045474 15.958576 15.954269 15.957411 15.954178 15.953065 15.956892 2.460473 1.874608 2.353332 2.558561 2.770842 2.303879 2.193978 2.058367 2.064689 1.727580 1.951394 1.879188 1.776878 1.820751 1.742362 1.826853 1.901032 1.232644 2.170297 1.760472 1.672150 1.268859 1.851472 2.526036 2.408956 1.503079 2.094239 1.410279 1.562900 1.772758 1.641930 2.076100 2.399973 2.073699 2.389398 2.438501 2.479107 1.928705 2.643069 2.568862 2.129348 2.209411 2.280563 2.690916 2.714338 2.406897 1.920504 2.538860 2.113893 1.738161 2.125015 1.730334 2.337746 2.635547 1.677541 0.876949 2.215227 1.292564 1.523909 2.699634 2.060303 1.320027 1.374921 2.359236 1.890997 1.304796 1.428215 2.214352 2.204275 2.762221 2.910837 1.430703 2.522405 1.367859 2.507090 1.730159 1.369699 1.619802 2.864548 2.892688 2.834122 2.812165 1.970154 2.631166 3.540978 2.239247 1.979464 1.996496 2.338400 2.149636 2.185791 2.352772 2.173456 2.301448 2.455175 2.358107 2.689290 2.640686 2.495261 2.346315 2.635460 2.799733 2.532454 2.498097 2.820016 2.560131 2.656110 2.829549 2.876106 2.897132 2.524612 2.651482 2.788484 2.820652 2.967464 2.551230 2.957499 2.786450 3.005174 2.833861 3.158531 3.708343 3.855562 3.979787 4.105090 4.065501 4.793546 5.170936 5.180411 5.381403 57.406799 57.399294 57.401814 57.399288 57.394732 57.394425 80.066382 80.082214 80.072134 80.064853 80.068075 105.851264 105.844286 105.842553 105.838558 8.019978323078D+02 PT1248.800S 2018-02-26T13:14:31.000+01:00 Mulliken charges: 1 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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 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 -18.80433 -18.79984 -18.79860 -18.78052 -14.22170 -14.14202 -14.13372 -14.10748 -14.09917 -10.09515 -10.06997 -10.05797 -10.03551 -10.00251 -9.95212 -1.11226 -1.07586 -1.02681 -0.99571 -0.95361 -0.93621 -0.89789 -0.85667 -0.79096 -0.72021 -0.69288 -0.65855 -0.63925 -0.62296 -0.56819 -0.54259 -0.52392 -0.51116 -0.50155 -0.47472 -0.47284 -0.45457 -0.45336 -0.43728 -0.41775 -0.40101 -0.40043 -0.38390 -0.37580 -0.34150 -0.33414 -0.32027 -0.28850 -0.27273 -0.27011 -0.26860 -0.25188 -0.24462 -0.23545 -0.13797 -0.10557 -0.09394 -0.05765 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13254 0.85913 0.97750 0.86109 1.02376 1.30468 1.04542 0.20960 0.42687 0.37960 1.13256 0.85909 0.98059 0.86283 1.25551 1.09226 1.01841 0.38415 0.24621 0.36496 1.13272 0.85892 0.98025 0.94371 1.30938 0.89059 1.09741 0.45213 0.21176 0.42068 1.13279 0.85876 0.99634 0.93297 1.17425 1.06619 1.03890 0.33206 0.27013 0.35898 1.15920 0.83095 0.83615 0.72226 0.97747 1.00092 1.12829 0.06688 0.13641 0.42174 1.15928 0.83095 0.82840 0.72980 0.96079 0.96561 1.13253 0.09328 0.10738 0.43613 1.15925 0.83095 0.84103 0.75138 0.99652 0.93612 1.14285 0.19881 0.14899 0.41253 1.16014 0.82993 0.91910 0.83046 0.80775 1.10628 0.88828 -0.05443 0.21263 0.27964 1.15963 0.83052 0.89034 0.64462 0.98719 0.94757 0.98430 0.15945 0.03545 0.31157 1.17434 0.81405 0.77753 0.21921 0.84106 0.89679 0.83500 -0.07621 -0.06878 0.17015 1.17409 0.81415 0.73975 0.36725 0.78734 0.89305 0.97481 -0.05623 -0.05364 0.24753 1.17442 0.81444 0.79242 0.12425 0.87274 0.83315 0.80883 0.02481 0.15699 0.15229 1.17451 0.81402 0.78945 0.22971 0.81619 0.90327 0.77225 0.06843 0.06547 0.16646 1.17439 0.81418 0.78814 0.42515 0.98395 0.77340 0.81950 0.08800 0.09208 0.18900 1.17424 0.81435 0.73604 0.71135 0.94006 0.78480 0.96827 0.15750 0.09613 0.21289 0.46013 0.13230 0.49883 0.18638 0.50756 0.23633 0.50754 0.23633 0.50170 0.21522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N N C C C C C C H H H H H -0.220204 -0.196560 -0.297558 -0.161385 -0.280260 -0.244138 -0.418436 0.020237 0.049374 0.416869 0.111894 0.245655 0.200224 -0.147790 -0.595616 0.407577 0.314792 0.256109 0.256133 0.283084 0.00000 1.88770129e+00 8.18022474e-01 3.24481056e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7981 2.0792 0.0082 5.2292 -105.7936 -86.9117 -82.6302 -6.7971 -0.0337 -0.0173 -14.0151 4.8668 9.1483 -6.7971 -0.0337 -0.0173 27.2781 -4.4472 0.2141 27.6726 21.5904 0.0953 -3.0657 -0.4091 0.1077 0.0093 -2137.5336 -1718.1417 -81.1516 67.3780 -0.6404 -94.9359 -0.7815 -0.2116 -0.7172 -533.1432 -300.7135 -285.6768 -0.1067 -0.1544 3.0228 0 -805.2607577 9.297E-9 2.084E-4 -10.4198863,3.6183575,6.8015288,-5.0534737,-0.0250785,-0.0128977 C01 [X(C6H5N5O4)] 1.8877013 0.8180225 0.0032448 @ 0.000007647 -0.000045532 -0.000346962 -0.000262311 -0.000245387 0.000304376 -0.000094090 0.000459083 0.000032955 0.000035362 -0.000005367 0.000031327 -0.000114503 -0.000056392 -0.000067070 -0.000162713 0.000027794 0.000010009 0.000176792 0.000068251 0.000042483 0.000015569 0.000138802 0.000075439 0.000000443 -0.000463321 -0.000061347 0.000078533 -0.000217106 -0.000125372 0.000085525 0.000079721 0.000193844 0.000005857 0.000233437 0.000879655 0.000325557 0.000181598 -0.000744370 -0.000116691 -0.000089748 -0.000166917 0.000024738 -0.000092962 -0.000001606 -0.000027525 -0.000019695 -0.000012277 -0.000003253 0.000003392 0.000011303 0.000020342 0.000054530 -0.000008862 -0.000014502 -0.000029115 0.000002919 0.000019223 0.000018017 -0.000049524 206.0952999999999 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000263415 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H5N5O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.0952999999999 0 1 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16308.inp" -scrdir="/scratch/" chk=000263415-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 000263415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000878 0.000209 0.018024 0.004962 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.058862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.7064475231 160 380 160 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0952999999999 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.713880 0.000000 6.250288 4.319484 0.000000 6.453050 2.803149 2.287730 0.000000 2.342934 4.104115 4.065443 4.811917 0.000000 2.361572 2.352399 4.812604 4.369016 2.358615 0.000000 4.512836 4.954199 2.617858 4.320624 2.184065 4.096902 0.000000 4.235965 5.947247 4.014601 5.687167 2.259246 4.582109 1.410184 0.000000 5.631742 3.013239 1.323572 1.280803 3.734459 3.838369 3.040326 4.413626 0.000000 3.630912 3.660909 2.671865 3.616115 1.394753 2.767110 1.371290 2.314832 2.435304 0.000000 4.195420 2.435744 2.343018 2.372826 2.445180 2.477439 2.554538 3.700495 1.440565 1.404297 0.000000 1.253896 3.662457 5.050020 5.206593 1.440594 1.389956 3.580289 3.653516 4.381297 2.505675 2.943157 0.000000 3.740899 1.253193 3.712619 2.906215 2.855722 1.481527 3.816996 4.723227 2.553613 2.475738 1.465085 2.575760 0.000000 2.943539 5.492654 4.652783 5.879656 1.405027 3.714411 2.164997 1.334815 4.682630 2.263542 3.603948 2.556847 4.240089 0.000000 2.794296 2.761389 6.170235 5.350511 3.717127 1.484764 5.576267 5.974859 5.076390 4.251872 3.832254 2.431577 2.529255 4.976268 0.000000 5.512424 5.338001 2.044415 4.126098 3.171554 4.872483 1.023993 2.158346 2.887780 2.113461 2.910749 4.523943 4.329265 3.150392 6.355809 0.000000 2.798265 6.254880 5.737752 6.903577 2.195059 4.227960 3.225141 2.157010 5.733320 3.299661 4.580547 2.892662 5.021563 1.084980 5.285595 4.180670 0.000000 2.781097 3.511197 6.771768 6.040306 4.057310 2.129681 6.005189 6.271602 5.727413 4.741351 4.460431 2.723156 3.251858 5.196211 1.102186 6.827864 5.374462 0.000000 2.763608 3.524182 6.779035 6.053077 4.051533 2.128865 6.004894 6.266778 5.736822 4.742263 4.467034 2.711866 3.261296 5.188201 1.102035 6.829865 5.362521 1.792063 0.000000 3.866410 2.202215 6.200307 4.987432 4.453095 2.094497 6.066950 6.666591 4.981627 4.698743 3.954798 3.334522 2.500597 5.797851 1.098866 6.727622 6.226819 1.807005 1.808129 0.000000 C6H5N5O4 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 0 206.0952999999999 AuxInfo=1/0/N:15,14,11,10,13,12,8,7,6,5,9,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,12.1,13.1,14.1,15.1/rA:20O1O1O1O1NNNN2NC3C3C3C3C3CHHHHH/rB:;;;;;;s7;s3s4;s5s7;s9s10;s1s5s6;s2s6s11;s5s8;s6;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.7928345 0.6626439 0.3617947 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= 5050 NPrTT= 26895 LenC2= 4657 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.34D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 157 157 157 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -804.786173216057 -804.707183283160 0.078989932897 -804.510072784837 0.197110498323 -803.623876728538 0.886196056299 -803.623875031589 0.000001696950 -802.381322097994 1.242552933594 -803.509943677917 -1.128621579923 -800.205935374447 3.304008303471 -805.027610437270 -4.821675062823 -804.620435590319 0.407174846951 -805.081609521246 -0.461173930927 -805.199043473176 -0.117433951930 -805.256664231261 -0.057620758084 -805.260241932187 -0.003577700927 -805.260616162637 -0.000374230450 -805.260735301559 -0.000119138922 -805.260739017994 -0.000003716435 -805.260740185894 -0.000001167900 -805.260740424821 -0.000000238927 -805.260740431306 -0.000000006486 -805.260740433266 -0.000000001960 -805.260740433886 -0.000000000620 -805.260740433963 -0.000000000076 -805.260740433953 0.000000000010 -805.260740434 24 8.019979233983e+02 -3.903254714675e+03 1.286289603319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046412. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.09D-15 1.59D-09 XBig12= 4.96D+02 1.71D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.09D-15 1.59D-09 XBig12= 6.78D+02 8.10D+00. 60 vectors produced by pass 2 Test12= 9.09D-15 1.59D-09 XBig12= 1.48D+00 1.32D-01. 60 vectors produced by pass 3 Test12= 9.09D-15 1.59D-09 XBig12= 1.58D-03 5.06D-03. 56 vectors produced by pass 4 Test12= 9.09D-15 1.59D-09 XBig12= 9.27D-07 1.22D-04. 19 vectors produced by pass 5 Test12= 9.09D-15 1.59D-09 XBig12= 1.36D-10 1.58D-06. 2 vectors produced by pass 6 Test12= 9.09D-15 1.59D-09 XBig12= 3.23D-14 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.151 10.424 152.838 0.032 -0.032 48.399 345.809 51.761 400.693 0.098 -0.032 73.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT861.100S 2018-02-26T13:18:25.000+01:00 -18.80432 -18.79984 -18.79860 -18.78052 -14.22170 -14.14201 -14.13372 -14.10748 -14.09918 -10.09514 -10.06996 -10.05798 -10.03550 -10.00251 -9.95212 -1.11226 -1.07586 -1.02680 -0.99571 -0.95361 -0.93621 -0.89789 -0.85666 -0.79096 -0.72021 -0.69288 -0.65855 -0.63925 -0.62296 -0.56819 -0.54259 -0.52391 -0.51116 -0.50155 -0.47472 -0.47284 -0.45457 -0.45336 -0.43728 -0.41774 -0.40101 -0.40042 -0.38390 -0.37579 -0.34149 -0.33414 -0.32027 -0.28849 -0.27273 -0.27010 -0.26859 -0.25188 -0.24462 -0.23545 -0.13796 -0.10557 -0.09394 -0.05764 0.01707 0.02534 0.03107 0.04847 0.05609 0.06000 0.07348 0.08749 0.10972 0.12223 0.13667 0.14218 0.15367 0.16246 0.16598 0.16942 0.18211 0.21296 0.21931 0.22349 0.23535 0.25432 0.25705 0.26151 0.27562 0.28997 0.29254 0.30267 0.30435 0.32955 0.33362 0.35374 0.38660 0.38881 0.39079 0.41582 0.42438 0.44418 0.44918 0.46334 0.47286 0.48743 0.48974 0.51580 0.52840 0.54313 0.54853 0.56729 0.57692 0.63192 0.63293 0.64303 0.66764 0.67371 0.67609 0.69931 0.72837 0.74662 0.74995 0.77523 0.79507 0.80645 0.81765 0.84199 0.85652 0.88128 0.88676 0.92701 0.95313 1.00123 1.01712 1.03038 1.05145 1.05516 1.12962 1.14038 1.15774 1.20962 1.29618 1.34907 1.38008 1.41073 1.44963 1.58633 1.63599 1.68812 1.76102 22.22983 22.34348 22.40302 22.52193 22.53885 22.64032 31.33599 31.36022 31.41332 31.43207 31.45967 41.45203 41.49703 41.52281 41.56275 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 O O O O N N N N N C C C C C C H H H H H -0.220308 -0.196586 -0.297556 -0.161374 -0.280074 -0.244026 -0.418535 0.020250 0.049237 0.416649 0.112133 0.245752 0.200140 -0.147830 -0.595584 0.407602 0.314815 0.256106 0.256132 0.283058 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 O O O O N N N N N C C C C C C -0.220308 -0.196586 -0.297556 -0.161374 -0.280074 -0.244026 -0.010933 0.020250 0.049237 0.416649 0.112133 0.245752 0.200140 0.166985 0.199712 0.00000 1.67639872e+00 1.19288341e+00 1.86659533e-03 1.54150843e+02 1.04237512e+01 1.52838140e+02 3.21804920e-02 -3.15675031e-02 4.83992183e+01 -8.4325 -3.2123 -1.2086 -0.0009 0.0001 0.0004 52.9348 78.1730 83.9299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9343 78.1717 83.9265 103.0184 151.5607 194.9547 215.1827 281.9068 292.5686 330.2668 340.3634 347.0487 398.3232 410.1639 447.0268 485.4013 612.4698 613.3778 652.8070 665.8379 703.3823 709.4443 734.7800 761.7674 780.4483 823.8230 897.4415 907.7147 971.8156 989.9477 1037.2013 1130.4600 1134.0491 1160.2276 1170.2851 1212.3796 1240.9405 1270.0987 1280.5475 1311.4371 1364.8240 1398.0196 1426.8399 1471.9844 1478.9315 1486.9148 1605.6284 1649.1833 1666.9071 3016.3419 3110.8816 3146.5832 3281.6731 3537.8313 10.7098 3.6504 1.2816 5.2691 8.8894 6.4171 9.6445 6.0258 5.5694 4.2328 11.8919 10.1824 8.0898 14.4141 6.6343 9.9298 10.1878 5.4736 13.0077 9.1789 10.2830 9.8566 5.3919 1.2482 6.8850 1.3191 5.8139 5.7580 3.3856 3.7874 5.8409 1.3066 9.1412 1.7740 3.5238 2.2444 3.9947 9.4455 3.0012 6.5716 10.6723 6.4589 1.2970 1.0810 1.0423 4.5743 10.8585 11.0862 10.3771 1.0331 1.1028 1.1018 1.1014 1.0843 0.0177 0.0131 0.0053 0.0329 0.1203 0.1437 0.2631 0.2821 0.2809 0.2720 0.8117 0.7226 0.7562 1.4287 0.7811 1.3785 2.2517 1.2133 3.2660 2.3976 2.9975 2.9229 1.7152 0.4267 2.4708 0.5275 2.7589 2.7953 1.8839 2.1868 3.7022 0.9838 6.9266 1.4070 2.8434 1.9437 3.6244 8.9774 2.8996 6.6591 11.7128 7.4376 1.5558 1.3800 1.3432 5.9586 16.4934 17.7653 16.9882 5.5380 6.2883 6.4276 6.9886 7.9964 0.3485 0.0128 0.3819 7.0761 2.9895 0.5166 3.6426 0.1637 1.4284 14.5606 2.1992 1.8805 11.6573 2.7879 17.6847 3.6698 18.0637 0.2778 1.4621 2.7860 8.6351 1.3992 7.7869 155.8137 1.9645 42.1469 59.8889 4.9763 37.6637 47.0306 26.5080 0.1010 154.0594 14.3257 4.9075 52.8226 76.8187 52.8464 111.4296 108.5116 221.2712 44.5068 135.7684 8.5452 20.7578 59.0048 25.7463 681.3055 401.2019 17.8674 12.5454 1.2717 22.0719 134.2742 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.30 0.00 0.00 0.44 0.00 0.00 0.11 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.07 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