Gaussian 09 GINC-KIMIK2022 CBGUSER 000264620 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 160.0865 0 1 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12086.inp" -scrdir="/scratch/" chk=000264620.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 000264620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 6 6 6 7 8 8 9 11 11 11 12 12 12 10 5 5 7 10 14 9 7 8 11 12 9 13 10 15 16 17 18 19 20 1.2075 1.2267 1.2125 1.3812 1.4666 1.0284 1.4644 1.3979 1.4107 1.4937 1.4901 1.3869 1.1031 1.4487 1.1006 1.0999 1.1007 1.102 1.1024 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 10 2 2 3 7 7 8 4 4 6 6 6 9 5 5 8 1 1 4 6 6 6 15 15 16 7 7 7 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 14 14 3 9 9 8 11 11 6 12 12 9 13 13 8 10 10 4 9 9 15 16 17 16 17 17 18 19 20 19 20 20 124.6487 119.954 115.3973 124.6625 116.045 119.2925 119.0624 122.335 118.6025 119.3387 116.4689 124.1924 122.054 119.2393 118.7068 118.8302 119.3367 121.8331 114.4297 132.5071 113.0633 111.2955 112.8808 111.2059 106.8338 107.385 106.9371 112.3629 112.0831 111.9026 107.4066 106.3536 106.338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 7 7 14 14 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 4 4 4 6 6 6 6 6 13 13 5 5 8 8 4 4 4 4 4 4 4 4 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 8 8 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 6 12 6 12 1 9 1 9 8 10 8 10 4 12 4 12 9 13 9 13 15 16 17 15 16 17 18 19 20 18 19 20 5 10 5 10 1 4 1 4 0.005 179.9216 -179.9724 -0.0559 -179.9885 -0.002 -0.0101 179.9764 -0.131 179.8695 179.8619 -0.1376 0.0053 -179.9044 179.9025 -0.0072 -0.0192 179.9714 -179.9202 0.0703 122.668 2.5446 -117.6481 -57.4344 -177.5578 62.2496 58.1262 -62.9384 177.7008 -121.9617 116.9737 -2.3871 -179.9767 0.0227 0.0327 -179.9679 -0.0289 179.9878 179.9717 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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= 3916 NPrTT= 20376 LenC2= 3687 LenP2D= 13102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.17D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.00841 0.00872 0.01177 0.01434 0.01516 0.01537 0.01594 0.01899 0.02041 0.02105 0.02501 0.07003 0.07192 0.07316 0.07333 0.09620 0.15454 0.15684 0.15999 0.16000 0.16000 0.16002 0.16022 0.16284 0.17474 0.22888 0.23642 0.24380 0.24951 0.25000 0.25086 0.26387 0.28669 0.29877 0.32382 0.33030 0.33235 0.33393 0.33413 0.33465 0.33593 0.33617 0.34358 0.35061 0.38125 0.42373 0.43085 0.45793 0.48312 0.50849 0.58537 0.94901 1.00485 RFO step: Lambda=-1.40659230D-06. 1 2 3 0.00156044 0.00000273 0.00000000 0.00000471 0.00000416 0.00000416 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.38208 2.46047 2.43139 2.61103 2.72927 1.94108 2.78468 2.65820 2.69729 2.86745 2.85712 2.63561 2.07099 2.77449 2.08883 2.08018 2.08965 2.09032 2.09089 2.07499 2.24745 2.08034 1.95539 2.15817 2.04676 2.07826 2.04083 2.17261 2.06973 2.06682 2.01022 2.20614 2.15919 2.08805 2.03595 2.05067 2.10960 2.12292 2.06394 2.29006 1.92917 1.93209 1.97676 1.93388 1.87386 1.86916 1.87347 1.93457 1.93295 1.95476 1.87744 1.88099 1.88017 0.00014 3.13754 3.14093 -0.00485 -3.13751 -0.00140 0.00484 3.14095 -0.00252 3.13966 3.13891 -0.00210 0.00070 -3.13618 3.13683 -0.00005 -0.00014 3.14098 -3.13660 0.00451 2.16414 0.05852 -2.04790 -0.98299 -3.08862 1.08815 0.98624 -1.09624 3.08768 -2.15993 2.04078 -0.05849 3.14090 -0.00128 -0.00023 3.14077 -0.00515 -3.14032 3.13705 0.00188 0.00007 0.00029 0.00018 -0.00002 -0.00008 0.00002 -0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00010 0.00002 0.00013 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00008 0.00000 -0.00008 0.00010 -0.00013 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00015 0.00012 0.00003 0.00001 0.00007 -0.00008 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00013 0.00011 -0.00015 0.00008 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00007 0.00007 0.00005 0.00004 0.00015 -0.00012 0.00016 -0.00012 0.00038 0.00037 0.00057 0.00002 -0.00042 0.00004 0.00023 -0.00017 0.00023 0.00004 0.00036 -0.00014 0.00002 -0.00004 -0.00006 -0.00001 -0.00006 -0.00007 -0.00008 0.00001 0.00019 -0.00008 -0.00011 -0.00018 -0.00042 0.00053 -0.00015 -0.00021 0.00036 0.00007 0.00024 -0.00031 -0.00015 0.00035 -0.00020 -0.00083 0.00056 0.00028 -0.00019 0.00043 -0.00024 -0.00007 -0.00012 -0.00009 0.00014 0.00002 0.00014 -0.00024 -0.00018 -0.00012 0.00006 0.00024 0.00027 -0.00062 -0.00077 0.00010 -0.00005 -0.00282 0.00193 -0.00350 0.00124 -0.00057 -0.00050 -0.00009 -0.00001 -0.00066 -0.00050 -0.00006 0.00010 0.00042 0.00084 -0.00014 0.00028 -0.00159 -0.00163 -0.00166 -0.00098 -0.00103 -0.00106 0.00152 0.00172 0.00158 0.00137 0.00157 0.00143 0.00115 0.00108 0.00074 0.00066 0.00343 -0.00212 0.00351 -0.00204 -0.00032 -0.00008 -0.00046 -0.00003 0.00039 -0.00004 -0.00040 0.00011 -0.00026 0.00001 -0.00053 0.00016 -0.00003 0.00038 0.00013 0.00014 0.00017 0.00014 0.00018 0.00002 0.00006 0.00013 -0.00018 0.00024 0.00039 -0.00064 0.00010 0.00024 -0.00033 -0.00016 -0.00023 0.00039 0.00036 -0.00054 0.00018 0.00084 -0.00040 -0.00044 0.00040 -0.00048 0.00010 0.00001 0.00004 0.00012 -0.00008 0.00000 -0.00010 0.00026 0.00017 0.00008 -0.00008 -0.00018 -0.00028 -0.00051 -0.00065 -0.00028 -0.00042 -0.00124 0.00106 -0.00146 0.00084 -0.00015 -0.00007 -0.00029 -0.00021 -0.00017 -0.00001 -0.00016 0.00000 0.00015 0.00040 0.00014 0.00039 0.00337 0.00344 0.00346 0.00339 0.00345 0.00347 -0.00372 -0.00389 -0.00371 -0.00387 -0.00405 -0.00386 0.00059 0.00050 0.00034 0.00026 0.00161 -0.00109 0.00170 -0.00100 0.00006 0.00029 0.00011 -0.00002 -0.00003 0.00000 -0.00017 -0.00005 -0.00004 0.00005 -0.00017 0.00001 -0.00001 0.00035 0.00007 0.00012 0.00010 0.00007 0.00010 0.00003 0.00025 0.00005 -0.00029 0.00008 0.00000 -0.00008 -0.00005 0.00002 0.00003 -0.00009 0.00002 0.00007 0.00021 -0.00019 -0.00002 0.00001 0.00016 -0.00017 0.00021 -0.00005 -0.00015 -0.00006 -0.00008 0.00003 0.00006 0.00002 0.00004 0.00002 -0.00001 -0.00004 -0.00002 0.00007 -0.00001 -0.00113 -0.00141 -0.00018 -0.00047 -0.00406 0.00298 -0.00496 0.00209 -0.00073 -0.00057 -0.00038 -0.00022 -0.00083 -0.00051 -0.00022 0.00010 0.00057 0.00124 0.00000 0.00067 0.00179 0.00181 0.00179 0.00240 0.00243 0.00241 -0.00219 -0.00217 -0.00212 -0.00251 -0.00248 -0.00244 0.00173 0.00157 0.00108 0.00092 0.00504 -0.00321 0.00521 -0.00304 2.38213 2.46076 2.43149 2.61102 2.72924 1.94108 2.78452 2.65815 2.69725 2.86749 2.85695 2.63562 2.07098 2.77483 2.08890 2.08031 2.08975 2.09039 2.09100 2.07501 2.24770 2.08038 1.95510 2.15826 2.04675 2.07817 2.04077 2.17264 2.06977 2.06673 2.01024 2.20621 2.15940 2.08786 2.03593 2.05068 2.10975 2.12275 2.06415 2.29001 1.92902 1.93203 1.97669 1.93390 1.87391 1.86919 1.87351 1.93458 1.93294 1.95472 1.87742 1.88106 1.88016 -0.00099 3.13613 3.14075 -0.00531 -3.14157 0.00159 -0.00012 -3.14015 -0.00324 3.13909 3.13853 -0.00232 -0.00013 -3.13669 3.13661 0.00005 0.00043 -3.14096 -3.13661 0.00519 2.16593 0.06033 -2.04611 -0.98059 -3.08619 1.09056 0.98405 -1.09841 3.08555 -2.16243 2.03830 -0.06093 -3.14055 0.00029 0.00085 -3.14149 -0.00011 3.13966 -3.14093 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000068 0.006025 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.391789e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 6 6 6 7 8 8 9 11 11 11 12 12 12 10 5 5 7 10 14 9 7 8 11 12 9 13 10 15 16 17 18 19 20 1.2605 1.302 1.2866 1.3817 1.4443 1.0272 1.4736 1.4067 1.4273 1.5174 1.5119 1.3947 1.0959 1.4682 1.1054 1.1008 1.1058 1.1061 1.1065 1.098 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 10 2 2 3 7 7 8 4 4 6 6 6 9 5 5 8 1 1 4 6 6 6 15 15 16 7 7 7 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 14 14 3 9 9 8 11 11 6 12 12 9 13 13 8 10 10 4 9 9 15 16 17 16 17 17 18 19 20 19 20 20 128.7696 119.1946 112.0358 123.6543 117.2705 119.0753 116.9307 124.4817 118.587 118.4198 115.1774 126.4023 123.7123 119.6364 116.6513 117.4947 120.8709 121.6344 118.2552 131.2108 110.5331 110.7005 113.2602 110.8031 107.364 107.0952 107.3418 110.8424 110.7501 111.9994 107.5696 107.773 107.7259 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 14 14 7 7 14 14 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 4 4 4 6 6 6 6 6 13 13 5 5 8 4 4 4 4 4 4 4 4 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 8 8 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 6 12 6 12 1 9 1 9 8 10 8 10 4 12 4 12 9 13 9 13 15 16 17 15 16 17 18 19 20 18 19 20 5 10 5 10 1 4 1 0.008 179.768 179.9623 -0.2777 -179.7658 -0.08 0.2772 -180.037 -0.1442 179.8892 179.8463 -0.1203 0.0402 -179.69 179.7274 -0.0028 -0.0078 -180.035 -179.7142 0.2587 123.9963 3.353 -117.3359 -56.3213 -176.9646 62.3465 56.5075 -62.8098 176.9108 -123.7547 116.928 -3.3514 -180.0398 -0.0735 -0.0134 -180.0471 -0.2952 180.0727 -180.2603 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.218606 0.000000 2.747314 2.160297 0.000000 2.252469 4.717537 4.225443 0.000000 3.006980 1.226735 1.212484 3.795665 0.000000 4.094503 4.084838 4.756934 2.398709 3.770788 0.000000 3.545015 4.927392 5.019854 1.381180 4.289844 1.397899 0.000000 3.640759 2.674198 3.549281 2.760069 2.454939 1.410731 2.420782 0.000000 2.433243 2.286231 2.313438 2.431927 1.464390 2.447544 2.826220 1.386918 0.000000 1.207475 3.599016 2.775023 1.466579 2.514359 2.899948 2.522261 2.478273 1.448711 0.000000 5.588233 4.965929 6.041689 3.786733 4.947587 1.493736 2.533590 2.497804 3.791463 4.392541 0.000000 4.685696 6.401232 6.468698 2.441905 5.778035 2.552634 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13243 0.85922 0.97174 0.84138 1.26057 1.12297 1.03224 0.35962 0.24505 0.35852 1.13258 0.85897 0.97820 0.91027 1.35395 0.93538 1.06640 0.43125 0.18039 0.36941 1.13261 0.85889 0.98569 0.90647 1.16295 1.15089 1.03283 0.29540 0.27944 0.34360 1.15927 0.83096 0.83553 0.76567 0.98469 0.99012 1.11261 0.11298 0.17104 0.45337 1.15947 0.83053 0.89987 0.55416 1.02148 0.97601 0.99526 0.17583 0.04840 0.29511 1.17425 0.81403 0.74643 0.38685 0.91058 0.89813 0.82706 -0.14473 -0.11637 0.23489 1.17445 0.81392 0.76947 0.34007 0.88829 0.90193 0.75279 -0.05697 0.02783 0.18038 1.17441 0.81391 0.75973 0.57120 0.93444 0.96708 0.70656 0.01768 0.16754 0.19385 1.17424 0.81400 0.75648 0.37886 0.80767 0.91988 0.89172 -0.03882 -0.09838 0.24581 1.17444 0.81394 0.79128 0.17571 0.81875 0.92842 0.78705 0.12502 0.13790 0.15795 1.17415 0.81430 0.72171 0.73165 0.91111 0.90352 0.93613 0.18517 0.18857 0.22881 1.17413 0.81431 0.72209 0.71606 0.87821 0.94345 0.93729 0.14233 0.23434 0.21508 0.50163 0.20608 0.48558 0.17482 0.50980 0.24501 0.51459 0.27635 0.50969 0.24431 0.50583 0.23951 0.50537 0.23726 0.50797 0.25059 -9.4997 0.7474 -0.0299 9.5291 -74.1630 -71.1926 -68.4042 4.6389 0.0649 -0.0109 -2.9098 0.0607 2.8491 4.6389 0.0649 -0.0109 -60.2817 0.2226 -0.4422 -31.0623 -11.8977 -0.4607 12.6817 -2.6446 0.0624 -0.4513 -1887.8249 -816.4129 -77.7573 8.7559 -2.7514 30.5302 -4.0065 -1.2170 -3.8646 -463.2540 -309.0336 -142.8798 -1.5251 -0.7802 4.8893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.360563 0.000000 2.802792 2.281984 0.000000 2.323484 4.761584 4.274789 0.000000 3.071145 1.302024 1.286634 3.782609 0.000000 4.208770 4.139647 4.863240 2.395369 3.800436 0.000000 3.637543 4.992102 5.109297 1.381699 4.310914 1.406660 0.000000 3.707228 2.715231 3.619397 2.711318 2.452411 1.427344 2.415513 0.000000 2.486600 2.371699 2.381097 2.393536 1.473591 2.488433 2.840084 1.394703 0.000000 1.260540 3.717052 2.855406 1.444270 2.558767 2.957642 2.548370 2.499763 1.468195 0.000000 5.725804 4.987036 6.149937 3.824490 4.973532 1.517387 2.588041 2.532279 3.844876 4.472687 0.000000 4.743921 6.493705 6.561023 2.443855 5.816483 2.605544 1.511922 3.860317 4.343374 3.847393 3.163151 0.000000 4.599409 2.287155 3.869814 3.806973 2.587426 2.187552 3.415042 1.095920 2.125433 3.467992 2.721967 4.777050 0.000000 2.431547 5.669322 4.880047 1.027174 4.594830 3.326701 2.085361 3.738044 3.303397 2.062569 4.664253 2.569587 4.833427 0.000000 6.196506 4.939842 6.323303 4.462317 5.105715 2.170264 3.326953 2.813616 4.152067 4.950326 1.105359 3.954870 2.717779 5.336021 0.000000 6.259860 6.041300 7.042204 4.122940 5.923871 2.198508 2.753188 3.474002 4.679672 5.050730 1.100786 2.751844 3.800641 4.790512 1.777587 0.000000 6.194095 5.010270 6.365475 4.438215 5.155400 2.171888 3.292252 2.856729 4.182401 4.952158 1.105795 3.887662 2.796104 5.299931 1.778544 1.777685 0.000000 4.852432 7.019966 6.889139 2.724356 6.255307 3.340693 2.167845 4.485935 4.804922 4.120402 3.953848 1.106147 5.437307 2.573216 4.556934 3.511062 4.814195 0.000000 4.904538 7.002463 6.906363 2.767760 6.255709 3.303631 2.166914 4.460734 4.806900 4.154727 3.883884 1.106453 5.399411 2.653349 4.811761 3.460680 4.386682 1.785134 0.000000 5.706836 6.880550 7.264421 3.383463 6.382844 2.761100 2.176088 4.168126 4.938923 4.703539 2.741764 1.098036 4.912396 3.644585 3.501351 2.003162 3.453686 1.780658 1.780371 0.000000 1.5671826 0.6908381 0.4824071 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= 134 134 134 134 134 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 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= 3916 NPrTT= 20376 LenC2= 3683 LenP2D= 13027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.493787736704 -605.531353285659 -0.037565548955 -605.378314276104 0.153039009556 -603.810433116920 1.567881159184 -603.810430417254 0.000002699666 -603.992971666009 -0.182541248755 -604.263921305503 -0.270949639494 -595.122880129467 9.141041176036 -604.838147739928 -9.715267610461 -605.667527096961 -0.829379357034 -605.540661882381 0.126865214580 -605.754534492429 -0.213872610048 -605.868436594504 -0.113902102075 -605.878574760777 -0.010138166273 -605.883613792580 -0.005039031803 -605.883909907584 -0.000296115004 -605.883927842219 -0.000017934635 -605.883929179704 -0.000001337486 -605.883929303946 -0.000000124242 -605.883929325720 -0.000000021774 -605.883929329136 -0.000000003416 -605.883929329875 -0.000000000739 -605.883929329968 -0.000000000093 -605.883929329971 -0.000000000002 -605.883929329978 -0.000000000007 -605.883929330 25 6.040738229642e+02 -2.808847466947e+03 9.030123060394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73745365e+00 2.94043494e-01 -1.17592687e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.054654772 -0.063576895 -0.000591785 0.019670264 0.096539178 0.000901504 0.070524528 -0.076470541 -0.000454552 -0.003887344 0.025415804 0.000245390 -0.071198555 -0.009551662 -0.000273383 -0.005386213 -0.000481773 0.000240147 0.004237480 -0.008422413 0.000226366 0.007389879 0.005046717 0.000029588 -0.010040374 -0.000138704 -0.000073236 -0.051744464 0.027972208 0.000154421 -0.009124034 0.009087221 0.000264487 -0.017204696 0.001257112 0.000068872 0.000388952 -0.005644856 -0.000018812 0.004715050 0.001542376 0.000069776 0.000898378 0.002600738 0.002103529 0.000153125 0.002628991 -0.000050127 0.000426576 0.002742642 -0.002391025 0.001426037 -0.002830445 0.002151630 0.001049720 -0.002448716 -0.002374236 0.003050918 -0.005266982 -0.000228553 0.096539178 0.025085353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.905849359641 -605.905950016696 -0.000100657055 -605.905910584816 0.000039431880 -605.905957480957 -0.000046896141 -605.905959919987 -0.000002439030 -605.905960511848 -0.000000591861 -605.905960708531 -0.000000196683 -605.905960713592 -0.000000005061 -605.905960713882 -0.000000000290 -605.905960713934 -0.000000000052 -605.905960713939 -0.000000000005 -605.905960713943 -0.000000000003 -605.905960714 12 6.032305500775e+02 -2.785567203726e+03 8.919511906840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -18.787909 -18.783693 -18.751725 -14.201146 -14.081788 -10.032026 -10.007548 -9.979702 -9.955644 -9.955293 -9.943588 -9.924787 -1.096204 -0.974114 -0.938945 -0.906039 -0.795668 -0.763176 -0.713493 -0.662247 -0.635371 -0.620627 -0.558740 -0.502204 -0.495823 -0.467156 -0.461343 -0.446958 -0.438738 -0.423999 -0.405202 -0.399365 -0.390606 -0.386837 -0.381328 -0.360476 -0.356339 -0.313208 -0.297283 -0.253439 -0.251113 -0.230971 -0.218968 -0.211989 -0.134923 -0.082397 -0.047507 0.025391 0.054003 0.055372 0.068406 0.078720 0.091549 0.101283 0.115902 0.126673 0.131498 0.144899 0.152312 0.168518 0.172575 0.180475 0.202700 0.205501 0.215391 0.228263 0.247322 0.262634 0.272864 0.280666 0.286073 0.298253 0.308955 0.326793 0.334829 0.347967 0.349607 0.350491 0.384941 0.390815 0.409872 0.418640 0.426228 0.455616 0.474660 0.506341 0.530991 0.538702 0.549569 0.553000 0.589236 0.596748 0.625388 0.665711 0.687871 0.700236 0.741308 0.742112 0.773884 0.792125 0.798756 0.818280 0.849273 0.875124 0.886155 0.915848 0.976907 0.989184 1.000618 1.002674 1.028654 1.047813 1.061753 1.074929 1.112020 1.180663 1.211187 1.275192 1.317221 1.361515 1.404651 1.560660 1.702492 1.767163 22.262192 22.484415 22.546150 22.581779 22.592056 22.636627 22.720252 31.355944 31.438097 41.462879 41.547471 41.577674 29.116582 29.117112 29.117083 22.047033 22.043902 15.956864 15.956578 15.953903 15.953622 15.954834 15.955169 15.955976 2.485624 2.362161 2.802804 2.152724 1.727227 1.729005 1.610255 1.600153 1.879726 1.539640 1.852171 1.808810 1.604158 1.992187 1.568496 1.504086 1.107042 2.370677 1.321342 0.989979 1.293841 1.574713 1.653110 1.342807 1.958901 1.546849 1.398752 2.459385 2.344884 2.460181 1.823614 2.621314 2.172164 2.233243 1.860460 1.451207 1.222805 2.101931 2.552300 1.144673 1.664286 1.355472 0.781096 1.509514 1.444979 1.776947 2.057480 1.938321 1.782591 1.536055 1.490347 1.458291 2.248125 2.147191 1.282596 1.650060 2.159669 1.010003 1.695744 2.054516 2.115528 1.353270 2.214291 2.354060 1.530959 1.731824 1.972175 2.413536 1.519916 1.970380 1.627200 2.442226 2.550231 2.807415 3.239223 2.089880 2.537318 2.483719 2.628403 2.078603 2.360829 2.376284 2.650361 2.429575 2.341996 2.391475 2.632855 2.548070 2.553448 2.755468 2.527861 2.741899 3.032241 2.807645 2.816195 2.873671 2.702093 2.560750 2.869223 2.972425 2.773004 2.603629 2.886039 2.656995 2.637997 2.695436 2.835501 3.713013 3.928528 4.860441 5.205757 5.355849 57.411437 57.414286 57.400113 57.398469 57.389868 57.391913 57.389294 80.066356 80.073910 105.851732 105.841899 105.839546 6.032305500775D+02 PT730S 2018-02-26T16:56:02.000+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 O O O N N C C C C C C C H H H H H H H H -0.183748 -0.216798 -0.148763 -0.416233 0.043885 0.268886 0.207847 -0.306386 0.148535 0.089543 -0.795119 -0.777285 0.292291 0.339597 0.245193 0.209064 0.246005 0.254663 0.257376 0.241446 0.00000 -10.03203 -10.00755 -9.97970 -9.95564 -9.95529 -9.94359 -9.92479 -1.09620 -0.97411 -0.93894 -0.90604 -0.79567 -0.76318 -0.71349 -0.66225 -0.63537 -0.62063 -0.55874 -0.50220 -0.49582 -0.46716 -0.46134 -0.44696 -0.43874 -0.42400 -0.40520 -0.39936 -0.39061 -0.38684 -0.38133 -0.36048 -0.35634 -0.31321 -0.29728 -0.25344 -0.25111 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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 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 -18.78791 -18.78369 -18.75173 -14.20115 -14.08179 -10.03203 -10.00755 -9.97970 -9.95564 -9.95529 -9.94359 -9.92479 -1.09620 -0.97411 -0.93894 -0.90604 -0.79567 -0.76318 -0.71349 -0.66225 -0.63537 -0.62063 -0.55874 -0.50220 -0.49582 -0.46716 -0.46134 -0.44696 -0.43874 -0.42400 -0.40520 -0.39936 -0.39061 -0.38684 -0.38133 -0.36048 -0.35634 -0.31321 -0.29728 -0.25344 -0.25111 -0.23097 -0.21897 -0.21199 -0.13492 -0.08240 -0.04751 0.02539 0.05400 0.05537 0.06841 0.07872 0.09155 0.10128 0.11590 0.12667 0.13150 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85912 0.97729 0.86451 1.23310 1.10396 1.03174 0.37010 0.26844 0.37298 1.13275 0.85885 0.98803 0.93388 1.34465 0.88145 1.06218 0.45167 0.19815 0.38774 1.13279 0.85877 0.99613 0.93155 1.13199 1.12212 1.02277 0.31275 0.30013 0.36010 1.15924 0.83100 0.83477 0.75629 0.98573 0.99873 1.11399 0.09484 0.17170 0.45055 1.15965 0.83048 0.89292 0.64722 0.99127 0.94849 0.97207 0.16238 0.05221 0.31460 1.17430 0.81405 0.74555 0.42031 0.90138 0.89238 0.81567 -0.13679 -0.11458 0.23396 1.17447 0.81395 0.76863 0.36336 0.87704 0.89818 0.75353 -0.06147 0.02080 0.18370 1.17442 0.81392 0.76055 0.57377 0.92878 0.96881 0.70475 0.01325 0.16305 0.19822 1.17431 0.81402 0.75718 0.39797 0.79797 0.91664 0.87611 -0.07064 -0.11010 0.24114 1.17449 0.81400 0.78822 0.20955 0.81443 0.91092 0.77748 0.13771 0.13040 0.16896 1.17418 0.81432 0.72144 0.73785 0.90958 0.89108 0.93496 0.19199 0.18781 0.22625 1.17415 0.81431 0.72295 0.72014 0.87193 0.93939 0.93633 0.14568 0.23563 0.20962 0.50341 0.20123 0.48693 0.16844 0.50742 0.24595 0.51254 0.27236 0.50714 0.24532 0.50443 0.24222 0.50384 0.23863 0.50978 0.24163 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 N N C C C C C C C H H H H H H H H -0.213793 -0.239359 -0.169102 -0.396842 0.028709 0.253761 0.207809 -0.299524 0.205417 0.073820 -0.789457 -0.770146 0.295353 0.344626 0.246631 0.215092 0.247542 0.253354 0.257525 0.248586 0.00000 -3.98845048e+00 3.42863955e-01 -1.11449216e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1376 0.8715 -0.0283 10.1751 -74.6025 -71.7926 -68.8462 4.4732 0.0972 -0.0278 -2.8554 -0.0455 2.9009 4.4732 0.0972 -0.0278 -66.5770 4.1524 -0.6933 -33.8408 -12.1413 -0.5445 11.9756 -2.5636 0.1220 -0.4534 -1919.6874 -865.8269 -78.5167 5.1408 -2.7360 31.1656 -4.3405 -0.9433 -3.9994 -473.5636 -316.5486 -149.6252 -1.4312 -0.7613 5.6856 0 -605.9059607 3.702E-9 1.358E-4 -2.1229437,-0.0338119,2.1567556,3.3256999,0.0722578,-0.0207001 C01 [X(C7H8N2O3)] -3.9884505 0.342864 -0.0111449 @ 0.000026642 -0.000074439 0.000308938 -0.000036978 0.000318291 -0.000017129 0.000107089 -0.000133445 -0.000002197 0.000056334 0.000161885 0.000250806 -0.000112571 -0.000123167 0.000068178 -0.000010688 0.000024159 -0.000023046 -0.000017374 -0.000057493 0.000061456 0.000111717 -0.000088367 0.000024734 -0.000056714 0.000149930 0.000189396 -0.000098712 -0.000143001 -0.000782757 -0.000022400 0.000028597 -0.000000325 -0.000007248 0.000023778 -0.000007571 0.000003362 0.000024555 -0.000012080 0.000039463 -0.000033022 -0.000022825 0.000018603 0.000010822 -0.000004797 -0.000015729 -0.000025018 0.000024822 -0.000018000 0.000001189 -0.000029268 0.000018459 -0.000046976 -0.000015366 -0.000004180 -0.000005508 -0.000029673 0.000018924 -0.000012772 0.000018704 160.0865 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000264620 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23739.inp" -scrdir="/scratch/" chk=000264620-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 000264620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000782 0.000136 0.099111 0.034874 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.697669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.4794649305 136 320 136 44 44 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 0 160.0865 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.360563 0.000000 2.802792 2.281984 0.000000 2.323485 4.761584 4.274789 0.000000 3.071146 1.302024 1.286634 3.782610 0.000000 4.208770 4.139647 4.863240 2.395369 3.800436 0.000000 3.637544 4.992102 5.109298 1.381699 4.310915 1.406659 0.000000 3.707228 2.715231 3.619398 2.711318 2.452411 1.427343 2.415513 0.000000 2.486600 2.371699 2.381097 2.393536 1.473591 2.488433 2.840084 1.394704 0.000000 1.260541 3.717052 2.855407 1.444269 2.558768 2.957642 2.548370 2.499764 1.468195 0.000000 5.725805 4.987036 6.149938 3.824490 4.973532 1.517388 2.588041 2.532279 3.844877 4.472687 0.000000 4.743921 6.493706 6.561023 2.443855 5.816484 2.605544 1.511922 3.860317 4.343375 3.847393 3.163151 0.000000 4.599408 2.287156 3.869814 3.806972 2.587426 2.187551 3.415041 1.095920 2.125433 3.467992 2.721967 4.777049 0.000000 2.431547 5.669322 4.880047 1.027174 4.594830 3.326700 2.085361 3.738044 3.303397 2.062568 4.664253 2.569587 4.833426 0.000000 6.196506 4.939842 6.323303 4.462317 5.105715 2.170264 3.326953 2.813615 4.152067 4.950325 1.105359 3.954870 2.717779 5.336020 0.000000 6.259860 6.041301 7.042204 4.122940 5.923872 2.198508 2.753187 3.474001 4.679673 5.050730 1.100787 2.751844 3.800641 4.790511 1.777587 0.000000 6.194096 5.010271 6.365475 4.438215 5.155401 2.171889 3.292252 2.856729 4.182401 4.952158 1.105795 3.887662 2.796104 5.299931 1.778544 1.777685 0.000000 4.852432 7.019966 6.889139 2.724355 6.255308 3.340693 2.167844 4.485935 4.804922 4.120401 3.953848 1.106147 5.437306 2.573216 4.556934 3.511062 4.814195 0.000000 4.904539 7.002463 6.906364 2.767759 6.255710 3.303631 2.166914 4.460734 4.806901 4.154727 3.883885 1.106453 5.399411 2.653349 4.811762 3.460680 4.386683 1.785134 0.000000 5.706836 6.880551 7.264422 3.383463 6.382845 2.761100 2.176088 4.168126 4.938923 4.703539 2.741764 1.098036 4.912396 3.644585 3.501351 2.003161 3.453686 1.780658 1.780371 0.000000 C7H8N2O3 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 0 160.0865 AuxInfo=1/0/N:11,12,8,6,7,9,10,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s8;s1s4s9;s6;s7;s8;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.5671824 0.6908380 0.4824070 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= 3916 NPrTT= 20376 LenC2= 3683 LenP2D= 13027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.491322802590 -605.527896652455 -0.036573849864 -605.360431970828 0.167464681626 -603.572173564501 1.788258406327 -603.572151694057 0.000021870444 -603.319064157607 0.253087536450 -603.595937485602 -0.276873327995 -587.483736908245 16.112200577356 -601.724160488382 -14.240423580137 -605.641280085453 -3.917119597070 -605.157414786838 0.483865298615 -605.811054273810 -0.653639486973 -605.856385275785 -0.045331001975 -605.888789876559 -0.032404600774 -605.902425024923 -0.013635148364 -605.905655298348 -0.003230273425 -605.905950308134 -0.000295009786 -605.905958429911 -0.000008121778 -605.905960095374 -0.000001665463 -605.905960204927 -0.000000109552 -605.905960210344 -0.000000005417 -605.905960216568 -0.000000006224 -605.905960218565 -0.000000001997 -605.905960218835 -0.000000000270 -605.905960218858 -0.000000000023 -605.905960219 25 6.032305520677e+02 -2.785567128869e+03 8.919511516521e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 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= 6.43D-15 1.59D-09 XBig12= 5.96D+02 2.00D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 4.63D+02 5.96D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 1.05D+00 1.24D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 1.27D-03 3.61D-03. 46 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 3.79D-07 6.49D-05. 11 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 3.54D-11 8.40D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 3.03D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.685 0.149 122.796 0.144 0.046 49.387 336.243 17.462 323.287 0.176 0.099 75.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636S 2018-02-26T16:58:44.000+01:00 -18.78791 -18.78369 -18.75173 -14.20115 -14.08179 -10.03203 -10.00755 -9.97970 -9.95564 -9.95529 -9.94359 -9.92479 -1.09620 -0.97411 -0.93894 -0.90604 -0.79567 -0.76318 -0.71349 -0.66225 -0.63537 -0.62063 -0.55874 -0.50220 -0.49582 -0.46716 -0.46134 -0.44696 -0.43874 -0.42400 -0.40520 -0.39936 -0.39061 -0.38684 -0.38133 -0.36048 -0.35634 -0.31321 -0.29728 -0.25344 -0.25111 -0.23097 -0.21897 -0.21199 -0.13492 -0.08240 -0.04751 0.02539 0.05400 0.05537 0.06841 0.07872 0.09155 0.10128 0.11591 0.12667 0.13150 0.14490 0.15231 0.16852 0.17257 0.18047 0.20270 0.20550 0.21539 0.22826 0.24732 0.26263 0.27286 0.28067 0.28607 0.29825 0.30896 0.32679 0.33483 0.34797 0.34961 0.35049 0.38494 0.39082 0.40987 0.41864 0.42623 0.45562 0.47466 0.50634 0.53099 0.53870 0.54957 0.55300 0.58924 0.59675 0.62539 0.66571 0.68787 0.70024 0.74131 0.74211 0.77388 0.79212 0.79876 0.81828 0.84927 0.87512 0.88616 0.91585 0.97691 0.98918 1.00062 1.00268 1.02865 1.04781 1.06175 1.07493 1.11202 1.18066 1.21119 1.27519 1.31722 1.36151 1.40465 1.56066 1.70249 1.76716 22.26219 22.48442 22.54615 22.58178 22.59206 22.63663 22.72025 31.35594 31.43810 41.46288 41.54747 41.57767 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 N N C C C C C C C H H H H H H H H -0.213793 -0.239359 -0.169102 -0.396840 0.028709 0.253761 0.207807 -0.299527 0.205417 0.073819 -0.789455 -0.770140 0.295353 0.344626 0.246631 0.215092 0.247543 0.253353 0.257523 0.248583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.213793 -0.239359 -0.169102 -0.052215 0.028709 0.253761 0.207807 -0.004174 0.205417 0.073819 -0.080190 -0.010681 0.00000 3.98849946e+00 3.42521248e-01 4.60229324e-03 1.55685102e+02 1.48785348e-01 1.22795968e+02 1.43797609e-01 4.62445345e-02 4.93871920e+01 -76.7242 -76.0248 -24.4200 -5.7344 0.0006 0.0006 0.0007 4.0066 8.8493 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 -76.5859 -76.0174 -24.0685 68.8272 142.9540 196.7485 207.1903 308.3487 322.9814 341.9969 356.3698 402.4181 423.6508 477.8178 581.6819 597.0863 602.2691 670.9018 716.9803 734.3472 734.9549 784.8749 810.7762 964.3105 973.7998 1002.1779 1030.7458 1043.1448 1053.2502 1132.2788 1174.5558 1195.3991 1252.7431 1312.2047 1352.0355 1389.8920 1400.4396 1413.5933 1424.5978 1466.8868 1468.6093 1476.1665 1483.8364 1552.4704 1600.2770 1667.3281 2987.2283 2989.2200 3060.7071 3062.3222 3108.4665 3136.2885 3149.6243 3487.0804 1.0234 1.0249 13.9877 4.8111 4.6733 6.5220 3.7738 6.2914 3.0160 5.4701 4.8422 9.1989 3.0029 6.9041 5.2742 4.5663 4.1388 4.7639 6.2509 2.8746 9.6107 1.8923 3.9925 1.3445 2.4045 1.5419 2.3348 1.4590 1.5435 3.3230 5.9775 3.6578 3.7560 1.6323 8.7191 5.5465 1.2961 1.2095 2.7335 1.1096 1.0425 1.0465 1.1279 5.8634 4.2399 7.3783 1.0403 1.0402 1.0978 1.0983 1.0964 1.0941 1.0910 1.0771 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