Gaussian 09 GINC-KIMIK2070 CBGUSER 000092376 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.08370000000002 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26959.inp" -scrdir="/scratch/" chk=000092376.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 4 5 6 17 4 7 8 7 9 11 8 10 12 13 14 15 16 18 19 20 21 22 23 1.235 1.4676 1.4676 1.0198 1.3115 1.4682 1.4698 1.5385 1.5281 1.0986 1.5387 1.5279 1.0985 1.1001 1.0989 1.0987 1.0999 1.0953 1.0958 1.0958 1.0959 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 6 4 4 7 1 2 2 2 7 7 9 2 2 2 8 8 10 3 3 3 5 5 13 3 3 3 6 6 15 5 5 5 18 18 19 6 6 6 21 21 22 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 17 17 7 8 8 3 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 6 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 110.5378 109.8535 109.8448 113.1953 114.5606 111.4846 109.9134 111.0991 108.9981 109.0465 110.6527 109.1542 107.8169 111.1677 109.0012 109.0195 110.6485 109.1197 107.8083 111.0998 110.4621 109.922 109.9867 108.2824 106.9761 111.0881 110.2943 110.3076 108.1515 109.9855 106.9023 110.6284 111.5468 111.0357 107.8884 107.6028 107.9823 111.539 110.6326 111.0427 107.8828 107.9848 107.6024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 17 17 17 5 5 5 17 17 17 7 8 4 4 4 8 8 8 4 4 4 7 7 7 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 10 10 10 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 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 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 4 4 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 9 11 7 9 11 8 10 12 8 10 12 1 1 5 13 14 5 13 14 6 15 16 6 15 16 3 13 14 3 13 14 3 13 14 18 19 20 18 19 20 18 19 20 3 15 16 3 15 16 3 15 16 21 22 23 21 22 23 21 22 23 56.8227 179.0086 -63.5264 178.2016 -59.6125 57.8525 -56.7474 -178.9748 63.5842 -178.1314 59.6412 -57.7998 149.9962 -80.6634 -174.239 63.4161 -54.4045 54.869 -67.4759 174.7035 175.0653 55.1581 -62.706 -54.7494 -174.6566 67.4793 -55.968 66.652 -176.7735 -177.1882 -54.5682 62.0063 64.3173 -173.0627 -56.4882 178.9293 -60.9711 59.5244 -58.6157 61.4839 -178.0206 60.6888 -179.2116 -58.7161 55.7454 176.919 -66.6701 177.013 -61.8134 54.5975 -64.5269 56.6467 173.0576 61.0275 -178.8822 -59.4706 -61.5126 58.5776 177.9893 179.2326 -60.6771 58.7345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3617 LenP2D= 12930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.58D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00372 0.00395 0.00600 0.00944 0.01055 0.01822 0.02972 0.03677 0.03845 0.04409 0.04620 0.04630 0.04788 0.05535 0.05565 0.05576 0.05604 0.05619 0.05844 0.06418 0.06623 0.08466 0.08957 0.09088 0.09147 0.10213 0.14094 0.14263 0.15975 0.15997 0.16000 0.16005 0.16039 0.16128 0.17429 0.17906 0.21068 0.24802 0.27002 0.28674 0.29584 0.29938 0.31560 0.32473 0.33621 0.33686 0.33725 0.33820 0.33846 0.34022 0.34147 0.34153 0.34162 0.34178 0.34201 0.34300 0.34626 0.36660 0.41325 0.44159 0.54354 0.79793 RFO step: Lambda=-9.59730239D-07. 1 2 3 0.00112260 0.00000169 0.00000000 0.00007350 0.00007348 0.00007348 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.43767 2.80272 2.80456 1.94404 2.61896 2.77660 2.78880 2.93061 2.90298 2.11627 2.92902 2.90363 2.11505 2.09332 2.08420 2.08611 2.09205 2.08755 2.08797 2.09042 2.08792 2.08712 2.09083 1.99580 1.96247 1.96196 2.03732 2.17443 2.06645 2.00603 1.87680 1.92477 1.94765 1.93642 1.87093 1.90672 1.88571 1.92391 1.94575 1.93374 1.86898 1.90522 1.92031 1.91488 1.87682 1.89341 1.94442 1.91402 1.91419 1.87169 1.90636 1.95206 1.90504 1.91392 1.93673 1.92569 1.93658 1.89873 1.87826 1.88628 1.92522 1.93484 1.93814 1.89824 1.88710 1.87877 1.07649 -3.09316 -0.97059 -2.94179 -0.82826 1.29432 -1.07576 3.09212 0.97332 2.94226 0.82696 -1.29184 3.08896 0.05662 -2.14576 2.05561 -0.02511 0.89361 -1.18821 3.01426 2.14540 0.02223 -2.05068 -0.88527 -3.00843 1.20184 -0.91208 1.18279 -2.99187 -3.01828 -0.92341 1.18511 1.18435 -3.00397 -0.89545 -3.10966 -1.00385 1.08625 -1.03208 1.07373 -3.11936 1.02686 3.13267 -1.06042 0.90081 2.97503 -1.18710 3.01000 -1.19896 0.92209 -1.19714 0.87709 2.99814 1.00398 3.10762 -1.08785 -1.08243 1.02121 3.10893 -3.13646 -1.03282 1.05489 -0.00061 0.00015 0.00015 0.00008 0.00018 -0.00012 -0.00015 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00007 -0.00007 0.00014 0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00117 0.00047 0.00065 0.00038 0.00031 -0.00069 -0.00044 -0.00001 -0.00015 -0.00024 0.00029 -0.00010 -0.00025 0.00006 -0.00001 -0.00019 0.00008 -0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00001 -0.00022 -0.00110 -0.00140 0.00018 -0.00028 0.00096 0.00035 -0.00028 -0.00038 0.00014 0.00037 -0.00020 0.00035 -0.00027 -0.00048 0.00007 0.00037 0.00004 0.00029 0.00029 0.00022 -0.00030 -0.00009 0.00003 -0.00013 0.00018 -0.00027 0.00046 0.00005 -0.00002 -0.00040 0.00021 -0.00006 -0.00032 0.00024 0.00000 -0.00007 0.00011 0.00009 -0.00032 0.00026 -0.00014 0.00001 0.00065 0.00069 0.00098 -0.00262 -0.00258 -0.00230 -0.00054 -0.00054 -0.00062 0.00258 0.00258 0.00250 -0.00173 0.00097 0.00155 0.00134 0.00157 -0.00143 -0.00163 -0.00140 -0.00131 -0.00131 -0.00093 0.00158 0.00158 0.00196 0.00049 0.00087 0.00065 0.00091 0.00129 0.00107 0.00040 0.00078 0.00056 -0.00170 -0.00129 -0.00163 -0.00206 -0.00165 -0.00198 -0.00186 -0.00146 -0.00179 -0.00076 -0.00094 -0.00143 -0.00129 -0.00147 -0.00196 -0.00072 -0.00090 -0.00139 0.00189 0.00234 0.00220 0.00229 0.00275 0.00260 0.00186 0.00231 0.00217 -0.00019 0.00040 0.00032 0.00006 0.00052 0.00000 -0.00027 0.00003 -0.00002 0.00013 -0.00025 -0.00004 0.00010 -0.00001 0.00008 0.00037 -0.00006 -0.00002 -0.00002 0.00003 -0.00007 -0.00005 0.00006 -0.00039 -0.00025 -0.00010 -0.00035 -0.00003 0.00033 -0.00007 -0.00001 -0.00005 -0.00027 -0.00006 0.00052 -0.00012 0.00014 0.00012 -0.00027 -0.00006 0.00011 -0.00003 -0.00001 0.00011 0.00013 -0.00029 0.00021 -0.00014 -0.00016 -0.00004 0.00019 0.00024 -0.00016 -0.00007 -0.00001 0.00001 0.00017 -0.00010 -0.00001 -0.00006 -0.00006 0.00004 0.00017 -0.00011 -0.00002 -0.00001 0.00006 -0.00005 -0.00041 -0.00067 -0.00078 -0.00114 -0.00034 -0.00042 -0.00028 0.00046 0.00038 0.00052 0.00051 0.00108 0.00030 0.00060 0.00063 -0.00025 0.00005 0.00008 -0.00049 -0.00066 -0.00067 0.00013 -0.00005 -0.00005 0.00016 0.00010 -0.00013 0.00026 0.00021 -0.00003 0.00012 0.00007 -0.00017 0.00020 0.00007 0.00011 0.00012 -0.00001 0.00003 0.00064 0.00051 0.00055 0.00023 0.00023 0.00019 0.00043 0.00043 0.00039 0.00043 0.00042 0.00038 -0.00040 -0.00056 -0.00043 -0.00060 -0.00077 -0.00064 -0.00068 -0.00084 -0.00072 -0.00136 0.00082 0.00091 0.00044 0.00083 -0.00062 -0.00067 0.00000 -0.00017 -0.00011 0.00006 -0.00014 -0.00014 0.00005 0.00007 0.00018 0.00002 -0.00003 -0.00006 0.00005 -0.00009 -0.00001 0.00007 -0.00059 -0.00137 -0.00152 -0.00065 -0.00082 0.00114 0.00027 -0.00032 -0.00046 -0.00008 0.00034 0.00032 0.00023 -0.00012 -0.00037 -0.00019 0.00031 0.00013 0.00026 0.00040 0.00033 -0.00025 -0.00045 0.00024 -0.00027 0.00011 -0.00035 0.00065 0.00024 -0.00017 -0.00046 0.00020 -0.00005 -0.00015 0.00014 -0.00002 -0.00014 0.00004 0.00013 -0.00016 0.00014 -0.00016 0.00000 0.00068 0.00062 0.00053 -0.00329 -0.00336 -0.00344 -0.00086 -0.00094 -0.00088 0.00304 0.00296 0.00302 -0.00130 0.00213 0.00171 0.00181 0.00209 -0.00162 -0.00153 -0.00125 -0.00190 -0.00204 -0.00165 0.00169 0.00155 0.00194 0.00057 0.00094 0.00047 0.00113 0.00150 0.00103 0.00047 0.00084 0.00037 -0.00148 -0.00120 -0.00149 -0.00196 -0.00168 -0.00197 -0.00123 -0.00095 -0.00124 -0.00048 -0.00069 -0.00123 -0.00082 -0.00104 -0.00158 -0.00026 -0.00047 -0.00101 0.00149 0.00179 0.00177 0.00168 0.00198 0.00196 0.00118 0.00147 0.00145 2.43631 2.80354 2.80547 1.94448 2.61979 2.77598 2.78813 2.93061 2.90280 2.11616 2.92908 2.90350 2.11491 2.09337 2.08427 2.08629 2.09206 2.08753 2.08791 2.09047 2.08783 2.08711 2.09090 1.99520 1.96110 1.96044 2.03667 2.17361 2.06759 2.00630 1.87648 1.92431 1.94757 1.93676 1.87124 1.90695 1.88559 1.92353 1.94556 1.93405 1.86911 1.90548 1.92071 1.91521 1.87657 1.89297 1.94467 1.91375 1.91429 1.87134 1.90700 1.95229 1.90487 1.91346 1.93693 1.92565 1.93643 1.89887 1.87824 1.88614 1.92527 1.93497 1.93798 1.89838 1.88694 1.87877 1.07716 -3.09255 -0.97006 -2.94508 -0.83161 1.29088 -1.07662 3.09118 0.97244 2.94530 0.82991 -1.28883 3.08766 0.05875 -2.14405 2.05741 -0.02302 0.89198 -1.18973 3.01301 2.14349 0.02019 -2.05234 -0.88358 -3.00688 1.20378 -0.91151 1.18373 -2.99141 -3.01715 -0.92191 1.18614 1.18482 -3.00313 -0.89508 -3.11113 -1.00504 1.08476 -1.03403 1.07206 -3.12133 1.02563 3.13172 -1.06166 0.90033 2.97434 -1.18833 3.00917 -1.20000 0.92051 -1.19740 0.87661 2.99713 1.00548 3.10941 -1.08608 -1.08074 1.02319 3.11088 -3.13528 -1.03134 1.05635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000613 0.000066 0.004232 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177704e-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 R22 R23 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 4 5 6 17 4 7 8 7 9 11 8 10 12 13 14 15 16 18 19 20 21 22 23 1.29 1.4831 1.4841 1.0287 1.3859 1.4693 1.4758 1.5508 1.5362 1.1199 1.55 1.5365 1.1192 1.1077 1.1029 1.1039 1.1071 1.1047 1.1049 1.1062 1.1049 1.1045 1.1064 -DE/DX = -0.0006|-DE/DX = 0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 6 4 4 7 1 2 2 2 7 7 9 2 2 2 8 8 10 3 3 3 5 5 13 3 3 3 6 6 15 5 5 5 18 18 19 6 6 6 21 21 22 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 17 17 7 8 8 3 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 6 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 114.3507 112.4411 112.412 116.7297 124.5858 118.3986 114.9368 107.5328 110.2811 111.592 110.9488 107.1962 109.2471 108.0431 110.2317 111.4835 110.7953 107.0845 109.1612 110.0254 109.7144 107.5337 108.4846 111.4073 109.6652 109.6747 107.2398 109.2261 111.8447 109.151 109.6595 110.9664 110.334 110.9576 108.7892 107.6161 108.0757 110.3072 110.8582 111.0471 108.7609 108.1228 107.6459 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 17 17 17 5 5 5 17 17 17 7 8 4 4 4 8 8 8 4 4 4 7 7 7 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 10 10 10 12 12 12 2 2 2 8 8 8 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 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 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 4 4 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 9 11 7 9 11 8 10 12 8 10 12 1 1 5 13 14 5 13 14 6 15 16 6 15 16 3 13 14 3 13 14 3 13 14 18 19 20 18 19 20 18 19 20 3 15 16 3 15 16 3 15 16 21 22 23 21 22 23 21 22 61.6783 -177.2253 -55.6108 -168.5521 -47.4556 74.1589 -61.6365 177.1652 55.7669 168.5793 47.381 -74.0172 176.9846 3.2441 -122.9433 117.7775 -1.4388 51.1999 -68.0793 172.7044 122.9221 1.2738 -117.4955 -50.7221 -172.3705 68.8603 -52.2581 67.7691 -171.4217 -172.9347 -52.9075 67.9018 67.858 -172.1148 -51.3055 -178.1702 -57.5162 62.2376 -59.1338 61.5203 -178.7259 58.8345 179.4886 -60.7576 51.6126 170.4569 -68.0158 172.4602 -68.6955 52.8318 -68.5909 50.2533 171.7806 57.5239 178.0536 -62.3292 -62.0185 58.5112 178.1284 -179.7058 -59.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911191 0.000000 2.085323 2.896154 0.000000 1.234966 4.149304 1.311526 0.000000 4.499278 1.467579 2.479729 3.660804 0.000000 4.143892 1.467611 2.480975 3.673389 2.412242 0.000000 3.349838 2.479219 1.468192 2.322181 1.538542 2.867562 0.000000 2.849839 2.480391 1.469774 2.341540 2.868264 1.538697 2.428271 0.000000 5.804814 2.439044 3.824230 4.841903 1.528088 3.754613 2.522020 4.266952 0.000000 5.242358 2.439000 3.825441 4.860608 3.754500 1.527948 4.265449 2.521970 4.875903 0.000000 4.538694 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5.891347 5.175854 3.638172 0.000000 6.129557 2.718744 4.139992 5.041276 2.183057 4.079090 2.797680 4.448646 1.095789 5.019815 3.066285 4.645224 2.546363 3.156513 5.539200 4.402174 3.017714 1.771381 0.000000 6.648492 2.699618 4.645468 5.766319 2.176642 4.073201 3.483273 4.906262 1.095750 5.016072 2.474955 4.275356 3.750440 3.749012 5.893004 5.190080 2.460200 1.768131 1.772794 0.000000 5.593498 2.719065 4.140354 5.058407 4.079019 2.182899 4.446145 2.797726 5.020209 1.095872 4.645490 3.066086 4.399114 5.537036 3.152844 2.546630 3.018607 6.014262 4.922099 5.228316 0.000000 5.154389 3.397328 4.139921 5.010320 4.572048 2.171225 4.890105 2.760380 5.824470 1.095444 4.770946 2.481293 5.175016 5.889741 2.537208 3.036653 3.638155 6.711299 6.014314 6.008729 1.771494 0.000000 6.160016 2.699232 4.646664 5.782340 4.073077 2.176573 4.904912 3.483275 5.015669 1.095705 4.276159 2.474883 5.187836 5.892530 3.745421 3.750615 2.459953 6.008455 5.226964 4.913621 1.772852 1.768197 0.000000 1.7050976 1.0885097 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-0.04792 -0.00050 -0.01884 0.00043 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13266 0.85893 0.98925 0.90818 1.22356 1.02538 1.07411 0.35305 0.32885 0.31554 1.15939 0.83089 0.83659 0.79607 0.92907 0.90728 1.21027 0.11754 0.07113 0.44339 1.15932 0.83069 0.85276 0.68102 0.91993 0.94792 1.19213 -0.01334 0.09921 0.36760 1.16021 0.82975 0.94804 0.84504 0.87538 0.93306 0.96641 0.02339 0.19486 0.17755 1.17432 0.81414 0.73269 0.53200 0.86597 0.82116 0.92158 0.05623 0.00480 0.16288 1.17432 0.81414 0.73343 0.52836 0.83727 0.84819 0.92279 0.05236 0.00745 0.16237 1.17428 0.81413 0.73683 0.59841 0.85118 0.86298 0.94395 0.10445 0.12182 0.18669 1.17429 0.81414 0.73611 0.61644 0.91029 0.80297 0.94129 0.15344 0.09344 0.17788 1.17421 0.81427 0.72574 0.69551 0.89789 0.89948 0.93079 0.17876 0.18843 0.22477 1.17421 0.81427 0.72534 0.69607 0.91613 0.88319 0.92928 0.20881 0.16144 0.22233 0.52234 0.25915 0.52201 0.25711 0.51319 0.25974 0.51518 0.25283 0.51339 0.24233 0.51388 0.26138 0.51273 0.23593 0.51368 0.27263 0.51138 0.25359 0.51459 0.27217 0.51139 0.25476 0.51353 0.27186 0.51455 0.27024 -4.3763 0.4452 -0.4650 4.4234 -72.6178 -55.5490 -62.1165 1.4680 4.5416 0.7754 -9.1900 7.8788 1.3113 1.4680 4.5416 0.7754 -35.3279 -3.6385 0.1231 7.8474 3.2169 -6.0876 5.8252 -0.4342 -2.2946 4.7371 -1269.7575 -846.7150 -126.6732 -9.1105 27.5629 -6.6610 1.6749 -5.6220 0.5396 -330.4096 -220.2367 -166.4436 5.0246 -4.6842 -1.4303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787011 0.000000 2.256586 2.787387 0.000000 1.289958 4.075539 1.385892 0.000000 4.539962 1.483138 2.474768 3.535616 0.000000 3.934750 1.484109 2.473975 3.604767 2.493476 0.000000 3.587124 2.447553 1.469314 2.431332 1.550812 2.946672 0.000000 2.768660 2.455598 1.475769 2.533876 2.956341 1.549972 2.529692 0.000000 5.949056 2.477713 3.830340 4.832672 1.536188 3.834118 2.543309 4.361808 0.000000 5.022847 2.478046 3.830447 4.934399 3.833641 1.536536 4.351117 2.540556 4.948203 0.000000 4.424625 2.162466 2.761415 3.495218 1.119881 2.758249 2.164730 3.338053 2.179038 4.166004 0.000000 3.789722 2.161470 2.762960 3.569670 2.757683 1.119239 3.332905 2.162038 4.165285 2.177746 2.547836 0.000000 4.230735 2.737970 2.117559 3.147303 2.172881 3.403851 1.107737 2.870243 2.711565 4.580549 3.075977 4.059844 0.000000 3.715882 3.418637 2.086077 2.432235 2.206810 3.904882 1.102911 3.430306 2.875283 5.373111 2.458476 4.081722 1.807146 0.000000 2.278993 3.428030 2.088587 2.591192 3.910053 2.212327 3.426690 1.103922 5.379923 2.885314 4.079621 2.456557 3.849436 4.165368 0.000000 3.480699 2.758694 2.116478 3.224432 3.421950 2.180332 2.869830 1.107064 4.602674 2.717894 4.071918 3.078861 2.771448 3.847331 1.807358 0.000000 5.715601 1.028743 3.792460 5.038448 2.103065 2.103590 3.367020 3.372943 2.632040 2.631195 2.585070 2.582741 3.620569 4.253494 4.261489 3.641164 0.000000 6.145947 3.442227 4.181764 4.935726 2.189667 4.669272 2.794385 5.009363 1.104684 5.913406 2.519123 4.870289 3.036662 2.684604 5.971637 5.311889 3.678806 0.000000 6.338425 2.717737 4.110684 5.229215 2.181815 4.132759 2.804211 4.518360 1.104905 5.065927 3.102070 4.711808 2.513079 3.274265 5.604305 4.488305 2.895280 1.796497 0.000000 6.711131 2.765203 4.654306 5.672011 2.190706 4.142037 3.512554 4.990933 1.106205 5.073126 2.532303 4.361663 3.746626 3.870837 5.973460 5.283984 2.493134 1.784284 1.789683 0.000000 5.480267 2.717325 4.110680 5.323229 4.131694 2.181760 4.505828 2.804753 5.065136 1.104879 4.712037 3.100715 4.462893 5.593239 3.290502 2.524213 2.893644 6.075250 4.938930 5.259725 0.000000 4.872885 3.441721 4.179744 5.070452 4.667914 2.188436 4.996951 2.784468 5.912575 1.104459 4.869997 2.518256 5.290028 5.965213 2.688490 3.030115 3.677915 6.819320 6.074911 6.080047 1.795974 0.000000 5.904622 2.767365 4.655211 5.759475 4.142927 2.192307 4.983002 3.511111 5.075136 1.106420 4.364039 2.530351 5.263035 5.968748 3.877998 3.756797 2.494359 6.082227 5.262844 4.955916 1.790371 1.784614 0.000000 1.6243819 1.0987868 0.7002702 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3619 LenP2D= 12895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.20D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -474.938727904841 -474.924812001074 0.013915903767 -472.351404754510 2.573407246564 -472.351526548533 -0.000121794023 -471.990193921363 0.361332627170 -473.694337426551 -1.704143505188 -469.356281663023 4.338055763528 -474.979850388703 -5.623568725679 -475.058793776007 -0.078943387304 -475.165302341017 -0.106508565010 -475.171183448779 -0.005881107761 -475.172761276093 -0.001577827315 -475.172989244928 -0.000227968834 -475.173000591959 -0.000011347032 -475.173003488475 -0.000002896516 -475.173003939072 -0.000000450597 -475.173004055614 -0.000000116542 -475.173004091310 -0.000000035696 -475.173004093591 -0.000000002281 -475.173004093683 -0.000000000092 -475.173004093697 -0.000000000015 -475.173004093688 0.000000000009 -475.173004094 22 4.737872170684e+02 -2.258003507576e+03 7.342073818699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72178371e+00 1.75142074e-01 -1.82947927e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.067958426 0.042771821 -0.020296485 0.009087418 -0.002012510 0.012894618 -0.099852324 0.006473871 -0.009954924 0.046579874 -0.062887990 0.028152307 -0.006321326 -0.008030965 0.005343633 -0.003077376 0.011527543 0.005878234 -0.008762221 -0.007095376 0.006740561 -0.009104189 0.022639394 -0.017421181 0.002501968 -0.004800888 0.000820210 0.004003492 0.003532349 0.001247497 0.007196207 -0.003511991 -0.012645833 0.008609850 0.001265943 -0.012145863 -0.003792289 -0.000006265 0.008189229 0.003850579 -0.000247781 -0.002452874 0.003146282 -0.000271585 -0.003324606 -0.003653547 -0.002808582 0.008512810 -0.010195763 0.001944769 0.000053875 0.001321214 -0.006505407 -0.002539161 -0.000205220 0.002056852 0.005506322 -0.005626814 0.001367450 -0.002960575 -0.001184280 -0.001855140 0.005562928 0.003407650 0.005623034 -0.002419089 -0.005887609 0.000831454 -0.002741633 0.099852324 0.019638014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.232981306111 -475.232990443122 -0.000009137010 -475.232981746763 0.000008696359 -475.232991193591 -0.000009446828 -475.232991574393 -0.000000380801 -475.232991589119 -0.000000014727 -475.232991592798 -0.000000003678 -475.232991592891 -0.000000000093 -475.232991592890 0.000000000001 -475.232991592905 -0.000000000015 -475.232991593 10 4.730126304367e+02 -2.243485472388e+03 7.275528232990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.762750 -14.098475 -14.059779 -13.993469 -9.945517 -9.945281 -9.941263 -9.935806 -9.899972 -9.898178 -1.025209 -0.883420 -0.832290 -0.736902 -0.686761 -0.655035 -0.648413 -0.556410 -0.550020 -0.508261 -0.466012 -0.448776 -0.441708 -0.425399 -0.414002 -0.392684 -0.375232 -0.365408 -0.354093 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C H H H H H H H H H H H H H -0.290978 -0.363377 -0.072564 0.046947 -0.041516 -0.038079 -0.353973 -0.387141 -0.729566 -0.729691 0.212872 0.215533 0.220356 0.233178 0.255227 0.232898 0.261297 0.220133 0.228941 0.214253 0.228407 0.223438 0.213406 0.00000 -2.05102340e+00 1.81005748e-02 1.80329125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2132 0.0460 0.4584 5.2335 -73.8086 -56.2056 -61.2850 0.3244 6.1280 -0.3442 -10.0422 7.5608 2.4814 0.3244 6.1280 -0.3442 -40.3164 -5.2900 7.3632 3.4804 -1.6264 7.6496 7.2556 -1.7896 2.1912 1.1691 -1247.6385 -875.5480 -138.6851 -44.4555 82.0272 -24.8130 -3.0477 25.1752 -2.3175 -342.5416 -219.5968 -174.3873 -1.8229 11.4149 -9.7129 0 -475.2329916 2.778E-9 1.414E-4 -7.4661191,5.6212461,1.8448729,0.2411564,4.5559843,-0.2559186 C01 [X(C6H13N3O1)] -2.0510234 0.0181006 0.1803291 @ -0.000349307 -0.000484786 0.000119545 -0.000060970 -0.000006733 0.000228104 -0.000373291 0.000103993 0.000282868 0.000494705 0.000472334 -0.000225396 0.000032778 -0.000208155 -0.000072826 0.000094429 0.000156167 -0.000072601 0.000133488 0.000104954 -0.000112901 0.000046816 -0.000185130 -0.000099096 0.000030507 0.000018803 0.000013699 0.000011792 -0.000025520 0.000015446 -0.000014843 0.000007816 0.000016896 -0.000012936 -0.000017264 0.000016625 -0.000027202 -0.000023322 0.000002446 0.000033458 -0.000005072 0.000019512 0.000050678 0.000017336 0.000008956 0.000010349 0.000062540 -0.000003949 -0.000059728 0.000015484 -0.000090255 -0.000005666 0.000001507 0.000003294 0.000003230 0.000000841 -0.000011028 -0.000000733 0.000001948 0.000003700 -0.000006181 0.000002036 -0.000026454 -0.000016518 -0.000000365 -0.000009302 -0.000014854 -0.000009412 -0.000007282 130.08370000000002 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000092376 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3409.inp" -scrdir="/scratch/" chk=000092376-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000500 0.000158 0.014243 0.003818 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.677983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.6870257975 126 292 126 39 39 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787011 0.000000 2.256585 2.787387 0.000000 1.289958 4.075539 1.385892 0.000000 4.539962 1.483137 2.474768 3.535616 0.000000 3.934750 1.484108 2.473975 3.604768 2.493476 0.000000 3.587124 2.447553 1.469315 2.431332 1.550812 2.946672 0.000000 2.768660 2.455598 1.475769 2.533876 2.956341 1.549972 2.529692 0.000000 5.949057 2.477713 3.830341 4.832672 1.536189 3.834118 2.543310 4.361808 0.000000 5.022847 2.478046 3.830447 4.934398 3.833641 1.536536 4.351117 2.540556 4.948203 0.000000 4.424625 2.162467 2.761415 3.495218 1.119881 2.758249 2.164730 3.338053 2.179038 4.166004 0.000000 3.789722 2.161470 2.762960 3.569670 2.757683 1.119239 3.332906 2.162038 4.165286 2.177745 2.547836 0.000000 4.230735 2.737971 2.117559 3.147303 2.172880 3.403851 1.107736 2.870243 2.711565 4.580549 3.075977 4.059844 0.000000 3.715882 3.418636 2.086076 2.432235 2.206810 3.904882 1.102911 3.430305 2.875283 5.373110 2.458475 4.081722 1.807146 0.000000 2.278993 3.428031 2.088588 2.591192 3.910053 2.212328 3.426691 1.103923 5.379923 2.885314 4.079621 2.456557 3.849437 4.165368 0.000000 3.480699 2.758694 2.116478 3.224433 3.421950 2.180332 2.869830 1.107064 4.602674 2.717894 4.071918 3.078861 2.771448 3.847331 1.807358 0.000000 5.715600 1.028742 3.792460 5.038448 2.103065 2.103589 3.367021 3.372943 2.632040 2.631195 2.585070 2.582741 3.620569 4.253494 4.261489 3.641164 0.000000 6.145947 3.442228 4.181764 4.935726 2.189668 4.669272 2.794385 5.009363 1.104685 5.913406 2.519124 4.870290 3.036662 2.684605 5.971638 5.311890 3.678806 0.000000 6.338426 2.717737 4.110684 5.229215 2.181815 4.132759 2.804211 4.518360 1.104904 5.065927 3.102070 4.711808 2.513079 3.274266 5.604306 4.488306 2.895281 1.796497 0.000000 6.711131 2.765202 4.654306 5.672011 2.190706 4.142037 3.512553 4.990933 1.106205 5.073125 2.532303 4.361663 3.746626 3.870837 5.973460 5.283984 2.493134 1.784284 1.789683 0.000000 5.480267 2.717325 4.110681 5.323229 4.131694 2.181760 4.505828 2.804754 5.065136 1.104879 4.712038 3.100715 4.462894 5.593239 3.290502 2.524213 2.893644 6.075250 4.938930 5.259725 0.000000 4.872885 3.441721 4.179744 5.070452 4.667914 2.188437 4.996951 2.784468 5.912575 1.104459 4.869997 2.518256 5.290028 5.965212 2.688490 3.030115 3.677915 6.819320 6.074911 6.080047 1.795975 0.000000 5.904622 2.767365 4.655211 5.759475 4.142927 2.192307 4.983002 3.511111 5.075136 1.106420 4.364039 2.530351 5.263035 5.968747 3.877999 3.756797 2.494358 6.082227 5.262843 4.955916 1.790371 1.784615 0.000000 C6H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,10,7,8,5,6,2,4,3,1/E:(1,2)(3,4)(5,6)/CRV:8.2,10.1/rA:23O1NNN2CCCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s3s5;s3s6;s5;s6;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6243821 1.0987867 0.7002702 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= 3741 NPrTT= 18777 LenC2= 3619 LenP2D= 12895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.20D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -474.982640995043 -475.028777986359 -0.046136991316 -474.991641781601 0.037136204757 -474.766943123495 0.224698658106 -474.766986081730 -0.000042958235 -474.633473684446 0.133512397284 -474.967767736607 -0.334294052161 -475.067083072585 -0.099315335978 -475.221174762743 -0.154091690159 -475.230872909267 -0.009698146524 -475.232986099205 -0.002113189938 -475.233016438441 -0.000030339236 -475.233019721782 -0.000003283341 -475.233019931492 -0.000000209709 -475.233019955143 -0.000000023651 -475.233019956796 -0.000000001653 -475.233019957099 -0.000000000304 -475.233019957116 -0.000000000017 -475.233019957120 -0.000000000004 -475.233019957 19 4.730124615849e+02 -2.243485189691e+03 7.275526823515e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33090301. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 2.42D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 2.67D+02 5.07D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 7.21D-01 1.00D-01. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 2.84D-04 2.34D-03. 34 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 3.05D-08 2.56D-05. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 1.70D-12 1.48D-07. 1 vectors produced by pass 6 Test12= 4.71D-15 1.39D-09 XBig12= 4.59D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.733 0.629 95.138 -5.685 1.096 67.278 223.321 0.370 143.001 -31.303 3.195 119.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.600S 2017-06-20T02:26:22.000+02:00 -18.76275 -14.09848 -14.05979 -13.99347 -9.94552 -9.94528 -9.94127 -9.93582 -9.89997 -9.89818 -1.02521 -0.88343 -0.83229 -0.73690 -0.68676 -0.65504 -0.64842 -0.55641 -0.55002 -0.50827 -0.46602 -0.44878 -0.44171 -0.42540 -0.41400 -0.39268 -0.37523 -0.36541 -0.35409 -0.35021 -0.34373 -0.33305 -0.31988 -0.31525 -0.30705 -0.30175 -0.22050 -0.18515 -0.17616 -0.08008 0.05646 0.07456 0.07726 0.08851 0.10126 0.11187 0.11661 0.12201 0.13393 0.14111 0.14277 0.15244 0.16163 0.16810 0.17202 0.18325 0.18659 0.19129 0.19583 0.20223 0.22320 0.23151 0.24639 0.26301 0.28013 0.28320 0.29056 0.30616 0.31261 0.33078 0.34709 0.36576 0.37014 0.39295 0.40239 0.40501 0.42505 0.43656 0.47123 0.48476 0.49135 0.53775 0.54742 0.59693 0.60839 0.66845 0.69621 0.72246 0.73807 0.76785 0.81242 0.84051 0.84706 0.86347 0.92176 0.94749 0.95966 0.97576 1.00986 1.04115 1.05193 1.06568 1.07605 1.08083 1.09347 1.13047 1.15423 1.17575 1.18580 1.21280 1.25419 1.25773 1.41161 1.47470 1.50790 1.60509 22.44454 22.53355 22.59239 22.62029 22.62700 22.65735 31.30952 31.45949 31.50940 41.49199 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C H H H H H H H H H H H H H -0.290989 -0.363396 -0.072628 0.046979 -0.041364 -0.038267 -0.354197 -0.386976 -0.729638 -0.729669 0.212849 0.215617 0.220412 0.233219 0.255211 0.232916 0.261314 0.220154 0.228957 0.214269 0.228389 0.223435 0.213403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.290989 -0.102082 -0.072628 0.046979 0.171484 0.177350 0.099434 0.101151 -0.066258 -0.064442 0.00000 -2.00581544e+00 4.61685644e-01 5.53611437e-02 1.12733399e+02 6.29312175e-01 9.51377532e+01 -5.68451960e+00 1.09643013e+00 6.72778973e+01 -6.5806 -3.3119 -0.0006 -0.0003 -0.0002 12.2837 65.3425 126.5473 151.5958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.3347 126.5368 151.5927 210.5488 220.2743 233.0389 241.6220 299.7188 339.2665 381.7718 403.6291 436.6735 458.4533 469.5987 519.5848 626.3532 699.6971 828.8661 847.2637 865.9611 903.4351 931.8380 944.8643 971.8434 1012.6309 1074.9249 1093.0398 1126.1202 1142.3621 1162.2976 1191.4019 1196.0259 1246.0622 1292.0202 1302.5441 1312.3796 1317.0438 1331.0269 1344.7468 1360.7423 1371.6529 1386.8884 1390.0563 1434.8813 1444.2980 1451.8814 1470.2534 1476.0035 1479.1183 1480.1154 2858.2847 2867.0900 2980.5905 2981.1889 2989.1315 2995.5619 3073.1863 3074.2551 3077.1485 3084.2615 3090.0761 3090.5897 3446.4652 4.9131 3.0641 2.3708 1.1098 1.1913 2.3227 2.7019 3.1870 4.5518 3.5487 3.6566 4.6642 2.4043 2.1186 1.9970 1.8494 4.9631 3.6033 1.9518 2.3587 1.4818 2.0026 1.8665 1.7642 2.2370 1.9248 2.0158 2.3088 2.4103 2.7844 1.5804 1.9662 2.6039 1.3018 1.3927 1.3366 1.5386 1.7057 2.4697 1.6501 1.3549 1.2424 1.2434 1.2593 1.0958 1.0951 1.0535 1.0820 1.0723 1.0533 1.0822 1.0813 1.0362 1.0362 1.0630 1.0612 1.0986 1.0988 1.1003 1.0993 1.0995 1.0999 1.0751 0.0124 0.0289 0.0321 0.0290 0.0341 0.0743 0.0929 0.1687 0.3087 0.3047 0.3510 0.5240 0.2977 0.2753 0.3176 0.4275 1.4316 1.4585 0.8255 1.0421 0.7126 1.0245 0.9818 0.9817 1.3515 1.3104 1.4189 1.7251 1.8532 2.2162 1.3217 1.6572 2.3821 1.2804 1.3921 1.3563 1.5725 1.7804 2.6313 1.8002 1.5019 1.4080 1.4155 1.5276 1.3467 1.3601 1.3417 1.3889 1.3821 1.3595 5.2093 5.2369 5.4235 5.4260 5.5962 5.6106 6.1135 6.1183 6.1383 6.1610 6.1856 6.1901 7.5237 2.9167 1.8457 1.2462 0.4170 0.8092 2.6607 1.9303 2.2106 0.0573 2.3637 2.1246 4.4865 13.6444 6.1255 46.5213 68.3688 3.0062 8.0939 15.0616 2.5685 1.2831 36.0750 37.7908 4.0374 117.2345 0.8306 3.0450 4.3642 17.8284 29.7055 10.1081 10.9527 49.0887 23.6419 1.8275 96.3241 33.1502 15.9914 32.5930 48.4515 1.3115 28.4832 11.8583 14.3793 3.4091 7.1678 28.6657 7.7398 0.4938 8.7847 43.4959 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