Gaussian 09 GINC-KIMIK2021 CBGUSER 000246039 EM64L-G09RevD.01 31-Jan-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 184.10789999999997 0 1 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21310.inp" -scrdir="/scratch/" chk=000246039.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 000246039 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 R21 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 5 5 7 11 16 12 7 8 9 10 11 14 12 15 13 17 18 13 19 20 1.2145 1.2206 1.2211 1.4071 1.4034 1.0051 1.4773 1.4408 1.4456 1.399 1.4084 1.3902 1.4677 1.395 1.0951 1.3822 1.0872 1.083 1.4214 1.0969 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 3 7 7 8 4 4 6 6 6 11 6 6 12 7 7 13 4 4 8 5 5 9 10 10 12 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 16 16 3 12 12 8 9 9 6 10 10 11 14 14 12 15 15 13 17 17 8 18 18 9 13 13 12 19 19 8 20 20 108.5913 125.4645 125.9442 124.7006 117.7254 117.574 106.754 119.2524 133.9935 107.524 130.1518 122.3242 107.6162 126.7365 125.6473 117.7711 121.5239 120.7049 117.4018 121.2098 121.3883 109.5145 122.3274 128.1581 118.9658 118.3411 122.6931 120.5573 120.9181 118.5246 122.3445 121.8688 115.7867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 7 7 16 16 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 6 6 11 11 6 6 15 15 7 7 17 17 5 5 9 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 6 10 6 10 8 18 8 18 9 13 9 13 4 10 4 10 11 14 11 14 12 15 12 15 13 17 13 17 4 18 4 18 1 20 1 20 5 13 5 13 12 19 12 19 10 19 10 19 0.0002 -179.998 -179.9943 0.0076 -0.0013 179.9998 179.9932 -0.0058 179.9807 -0.0197 -0.0139 179.9858 0.0009 179.9992 -179.9992 -0.0009 -0.0017 -179.998 179.9985 0.0022 0.0 179.9993 179.9999 -0.0008 179.9989 -0.0017 0.001 -179.9996 0.0018 -179.9993 179.9982 -0.003 179.9743 -0.0319 -0.0213 179.9724 -179.9997 0.0007 0.001 -179.9986 -0.0003 179.9992 -179.9997 -0.0002 179.9998 0.0003 -0.0006 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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= 4656 NPrTT= 24622 LenC2= 4272 LenP2D= 15162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00669 0.01193 0.01229 0.01575 0.01599 0.01622 0.01665 0.01725 0.01760 0.01875 0.01964 0.01991 0.02061 0.02128 0.02142 0.02177 0.09824 0.14330 0.15735 0.16000 0.16001 0.16021 0.16050 0.19096 0.22401 0.22585 0.22798 0.23832 0.24449 0.24884 0.24999 0.25005 0.25352 0.29930 0.33540 0.34014 0.34261 0.35049 0.35200 0.35561 0.35936 0.37696 0.41569 0.41807 0.42620 0.43404 0.44819 0.45619 0.46042 0.47477 0.49383 0.65488 0.95000 0.97458 RFO step: Lambda=-2.50237719D-06. 1 2 3 0.00170991 0.00001022 0.00000000 0.00001223 0.00000769 0.00000769 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.38999 2.44143 2.44106 2.65027 2.62535 1.92532 2.80187 2.72191 2.75756 2.66889 2.66821 2.65186 2.76627 2.66161 2.06485 2.65229 2.06772 2.05595 2.69025 2.06438 2.11084 1.91772 2.18190 2.18357 2.16218 2.05965 2.06136 1.86889 2.07927 2.33502 1.86708 2.27179 2.14431 1.86182 2.23454 2.18683 2.04777 2.15068 2.08473 2.05225 2.12557 2.10536 1.90927 2.13752 2.23640 2.06487 2.06265 2.15567 2.08709 2.12305 2.07304 2.16863 2.10136 2.01319 -0.00001 3.14158 3.14158 -0.00002 0.00007 3.14159 -3.14152 -0.00001 -3.14138 0.00010 0.00003 3.14151 -0.00005 3.14154 3.14157 -0.00002 0.00010 -3.14152 -3.14153 0.00003 -0.00001 -3.14158 -3.14156 0.00005 -3.14158 0.00001 0.00001 -3.14159 -0.00011 3.14157 3.14151 0.00001 -3.13981 -0.00151 0.00175 3.14005 3.14152 0.00005 -0.00009 -3.14156 0.00003 -3.14159 -3.14156 0.00001 -3.14153 0.00008 -0.00006 3.14156 0.00049 0.00033 0.00033 -0.00019 -0.00009 0.00036 0.00017 0.00006 0.00013 0.00008 0.00025 0.00006 0.00035 0.00019 0.00008 0.00008 0.00017 0.00011 0.00022 0.00002 0.00035 0.00006 -0.00001 -0.00005 -0.00011 0.00003 0.00009 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00010 0.00017 -0.00008 0.00008 -0.00006 -0.00003 -0.00001 0.00004 -0.00004 0.00004 -0.00006 0.00001 0.00006 0.00008 -0.00015 0.00008 -0.00005 -0.00004 0.00022 0.00007 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00013 0.00011 -0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00003 0.00000 -0.00015 -0.00010 0.00019 0.00117 0.00004 0.00010 0.00018 0.00012 0.00013 0.00017 -0.00011 0.00003 0.00015 0.00012 0.00007 -0.00008 -0.00001 0.00040 0.00010 0.00005 -0.00015 0.00020 -0.00012 -0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00006 -0.00018 0.00007 0.00011 0.00001 0.00010 -0.00011 -0.00001 -0.00022 0.00023 -0.00018 -0.00015 0.00033 -0.00018 0.00004 0.00014 0.00040 0.00018 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00090 -0.00088 0.00089 0.00091 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00017 0.00016 -0.00017 0.00016 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00042 0.00056 0.00051 -0.00021 -0.00015 0.00040 -0.00147 0.00009 0.00018 -0.00015 0.00028 0.00003 0.00039 0.00050 0.00017 -0.00008 0.00026 0.00017 0.00053 0.00006 0.00034 -0.00001 -0.00003 0.00004 -0.00084 0.00033 0.00052 -0.00001 0.00006 -0.00005 0.00004 0.00007 -0.00011 -0.00019 0.00057 -0.00037 0.00044 -0.00021 -0.00023 -0.00006 0.00015 -0.00010 0.00018 0.00005 -0.00023 0.00037 0.00045 -0.00081 0.00048 -0.00022 -0.00026 0.00023 0.00025 -0.00043 0.00004 0.00007 0.00001 0.00004 -0.00031 0.00003 -0.00028 0.00006 0.00065 0.00080 -0.00089 -0.00075 0.00023 0.00020 0.00007 0.00004 -0.00041 -0.00032 -0.00021 -0.00012 0.00001 0.00004 -0.00020 -0.00018 -0.00008 -0.00005 -0.00005 -0.00002 0.00044 0.00008 0.00035 -0.00001 -0.00904 0.00822 -0.00893 0.00833 0.00009 -0.00006 0.00007 -0.00009 0.00000 0.00001 -0.00003 -0.00002 -0.00010 -0.00011 0.00006 0.00005 0.00052 0.00053 0.00051 -0.00036 -0.00025 0.00059 -0.00030 0.00014 0.00028 0.00003 0.00040 0.00015 0.00056 0.00039 0.00020 0.00007 0.00038 0.00024 0.00045 0.00005 0.00074 0.00009 0.00002 -0.00011 -0.00064 0.00021 0.00043 -0.00001 0.00008 -0.00006 0.00003 0.00007 -0.00010 -0.00028 0.00059 -0.00031 0.00026 -0.00014 -0.00012 -0.00005 0.00026 -0.00021 0.00017 -0.00018 0.00001 0.00019 0.00029 -0.00048 0.00030 -0.00018 -0.00012 0.00058 0.00039 -0.00106 0.00004 0.00007 0.00001 0.00005 -0.00031 0.00003 -0.00029 0.00005 -0.00024 -0.00008 0.00000 0.00016 0.00024 0.00021 0.00007 0.00004 -0.00042 -0.00033 -0.00022 -0.00013 0.00002 0.00003 -0.00020 -0.00019 -0.00008 -0.00005 -0.00005 -0.00002 0.00045 0.00008 0.00036 -0.00001 -0.00921 0.00838 -0.00910 0.00849 0.00009 -0.00008 0.00008 -0.00009 -0.00001 0.00001 -0.00004 -0.00002 -0.00009 -0.00012 0.00007 0.00005 2.39051 2.44196 2.44157 2.64991 2.62511 1.92591 2.80158 2.72204 2.75784 2.66892 2.66861 2.65202 2.76683 2.66201 2.06504 2.65236 2.06810 2.05619 2.69070 2.06443 2.11157 1.91780 2.18192 2.18346 2.16153 2.05986 2.06179 1.86888 2.07935 2.33496 1.86712 2.27186 2.14421 1.86154 2.23512 2.18652 2.04803 2.15054 2.08461 2.05220 2.12583 2.10516 1.90944 2.13734 2.23640 2.06506 2.06294 2.15518 2.08739 2.12287 2.07292 2.16921 2.10175 2.01214 0.00003 -3.14154 -3.14159 0.00003 -0.00024 -3.14157 3.14138 0.00005 3.14156 0.00001 0.00003 -3.14152 0.00019 -3.14143 -3.14154 0.00002 -0.00033 3.14133 3.14143 -0.00009 0.00001 -3.14155 3.14142 -0.00014 3.14152 -0.00004 -0.00004 3.14158 0.00035 -3.14153 -3.14131 0.00000 3.13417 0.00687 -0.00734 -3.13465 -3.14157 -0.00003 -0.00001 3.14153 0.00002 -3.14157 3.14159 -0.00001 3.14156 -0.00003 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000120 0.009583 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.488586e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 5 5 7 11 16 12 7 8 9 10 11 14 12 15 13 17 18 13 19 20 1.2647 1.2919 1.2918 1.4025 1.3893 1.0188 1.4827 1.4404 1.4592 1.4123 1.412 1.4033 1.4638 1.4085 1.0927 1.4035 1.0942 1.088 1.4236 1.0924 1.117 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004 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 11 2 2 3 7 7 8 4 4 6 6 6 11 6 6 12 7 7 13 4 4 8 5 5 9 10 10 12 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 16 16 3 12 12 8 9 9 6 10 10 11 14 14 12 15 15 13 17 17 8 18 18 9 13 13 12 19 19 8 20 20 109.8771 125.0134 125.1095 123.8835 118.0095 118.107 107.0794 119.1336 133.7871 106.976 130.1639 122.8601 106.6744 128.0295 125.2961 117.3288 123.2252 119.446 117.5855 121.7862 120.6283 109.3931 122.4709 128.136 118.3084 118.1811 123.5105 119.5814 121.642 118.7766 124.2532 120.3992 115.3473 -DE/DX = 0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 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 11 11 16 16 7 7 16 16 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 6 6 11 11 6 6 15 15 7 7 17 17 5 5 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 6 10 6 10 8 18 8 18 9 13 9 13 4 10 4 10 11 14 11 14 12 15 12 15 13 17 13 17 4 18 4 18 1 20 1 20 5 13 5 13 12 19 12 19 10 19 10 -0.0007 -180.0009 -180.0006 -0.0009 0.0043 -180.0004 180.0042 -0.0004 180.012 0.0055 0.0019 -180.0046 -0.003 -180.0028 -180.0014 -0.0011 0.0055 180.0039 180.0035 0.0019 -0.0005 -179.9995 180.0017 0.0027 180.0008 0.0005 0.0006 180.0002 -0.006 -180.001 -180.0045 0.0005 180.1023 -0.0868 0.1004 -180.0887 -180.0041 0.0027 -0.0051 180.0018 0.0016 -179.9997 180.002 0.0007 180.0035 0.0047 -0.0034 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.060631 0.000000 6.759801 2.162802 0.000000 4.285378 6.307183 6.243880 0.000000 6.917535 1.220570 1.221063 5.615484 0.000000 3.696667 4.704319 4.118239 2.297129 3.746061 0.000000 4.654657 4.900301 4.933401 1.407140 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0.00097 0.04220 0.00000 0.02113 -0.01561 0.00344 0.07391 0.03843 0.00122 -0.00003 -0.00631 -0.03309 -0.12972 -0.00031 0.00010 0.08189 -0.00001 0.00000 0.00305 -0.00002 0.00295 -0.00011 -0.28714 -0.00001 -0.00005 0.00004 -0.00005 -0.09043 -0.00006 -0.31463 -0.44927 0.35278 -0.00003 -0.12296 0.09202 -0.08762 0.32948 0.10674 0.23584 0.11455 0.00707 1.09704 0.00066 -0.65197 -0.45851 -0.24461 -0.00065 -0.10567 -0.00572 -1.87675 0.35621 -0.01003 -0.00028 -0.00008 0.17765 -0.38953 -0.80283 0.34744 -0.50526 -0.00008 -0.41285 -0.00029 0.12271 -0.41389 0.06109 -0.00324 -0.49253 2.19576 0.00331 1.35656 -0.00165 -0.00984 -0.62992 0.00071 0.21641 0.07557 0.40386 0.34964 0.81994 -0.21481 0.32485 -0.00048 -0.59157 0.00089 0.87171 -0.00290 -0.14711 0.95836 0.41966 -0.15140 -0.64204 -0.62169 0.75021 -0.92174 0.14843 0.71025 1.10794 -0.87387 -0.54079 -0.32537 -1.88573 0.38305 -1.47159 -2.41340 -0.55745 0.51225 -0.02394 0.10725 -0.51303 0.37351 -1.57035 0.12489 -0.11215 0.00002 -0.07385 0.10093 0.00342 0.00319 0.03874 0.03720 -0.07666 0.00069 -0.03389 -0.01206 -0.12060 0.01238 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13247 0.85921 0.97598 0.84195 1.09766 1.35056 0.94642 0.19319 0.43782 0.34137 1.13259 0.85894 0.98162 0.90577 1.04964 1.25466 1.04710 0.23994 0.36140 0.35582 1.13259 0.85894 0.98171 0.90536 1.37786 0.92502 1.04846 0.43368 0.16720 0.35574 1.15914 0.83113 0.82960 0.72960 0.97557 1.00691 1.13477 0.12717 0.15401 0.45294 1.15949 0.83052 0.90029 0.56330 1.01653 0.98497 0.98309 0.15119 0.08495 0.29456 1.17428 0.81378 0.75001 0.46764 0.93201 0.90105 0.80473 -0.11299 -0.19203 0.22943 1.17435 0.81392 0.76286 0.32642 0.84885 0.91901 0.81836 -0.05727 -0.04858 0.20095 1.17426 0.81391 0.74889 0.41724 0.89500 0.91447 0.83986 -0.17146 -0.08738 0.24796 1.17431 0.81395 0.74844 0.59064 0.91498 0.97147 0.75251 0.18345 0.20002 0.20778 1.17429 0.81413 0.74752 0.52419 0.90976 0.95020 0.79086 -0.00985 0.15409 0.24448 1.17440 0.81407 0.76133 0.52784 0.94856 0.84463 0.78326 0.15230 0.09723 0.20873 1.17434 0.81395 0.76525 0.36081 0.82673 0.90623 0.85857 -0.08378 -0.21492 0.23290 1.17435 0.81407 0.75249 0.56317 0.96325 0.90635 0.75785 0.12933 0.08574 0.22006 1.17451 0.81390 0.79075 0.46307 0.89498 0.96015 0.68171 0.10343 0.16433 0.15972 0.50563 0.20105 0.49595 0.18314 0.51592 0.23598 0.50949 0.19344 0.50514 0.20973 0.52144 0.30027 -2.7859 -6.2945 0.0005 6.8835 -104.3683 -69.9363 -80.6031 8.7049 -0.0042 0.0034 -19.3991 15.0329 4.3661 8.7049 -0.0042 0.0034 -24.1917 -52.4065 0.0031 -13.4331 -84.5869 0.0037 5.6696 7.5197 0.0040 -0.0028 -3329.6034 -866.2625 -80.1538 187.3687 -0.0754 51.6768 0.0038 -0.0004 -0.0202 -684.4768 -465.2022 -185.5276 0.0202 -0.0077 2.1448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.235561 0.000000 6.865423 2.280039 0.000000 4.331745 6.371423 6.294604 0.000000 7.021215 1.291949 1.291752 5.622423 0.000000 3.777681 4.789291 4.171985 2.284988 3.764479 0.000000 4.728285 4.969311 4.995576 1.402463 4.242690 1.440371 0.000000 2.413810 6.206346 5.316605 2.279050 5.112955 1.459237 2.332090 0.000000 4.600616 3.642846 2.761008 3.615129 2.482490 1.412317 2.459686 2.641253 0.000000 6.101177 4.167491 4.822789 2.552431 3.784463 2.505046 1.411955 3.688451 2.894457 0.000000 2.988208 6.990862 6.452721 1.389277 6.041603 2.296470 2.285154 1.403307 3.694438 3.667392 0.000000 5.968027 2.380474 2.381517 4.141247 1.482688 2.409331 2.760187 3.837785 1.408464 2.443228 4.627760 0.000000 6.620853 2.764091 3.656491 3.763309 2.493739 2.843627 2.408088 4.269462 2.494891 1.403533 4.646805 1.423621 0.000000 1.264729 6.971905 5.633097 3.690867 5.756801 2.627581 3.761868 1.463848 3.341028 5.064968 2.546761 4.719256 5.446355 0.000000 4.471386 3.955929 2.405386 4.493952 2.672271 2.209003 3.474879 3.024001 1.092670 3.985929 4.299078 2.165834 3.469123 3.229944 0.000000 5.127238 6.990753 7.149582 1.018835 6.372126 3.269502 2.155137 3.257733 4.544028 2.908019 2.143893 4.895098 4.267999 4.621663 5.471336 0.000000 6.901969 4.826931 5.791967 2.896343 4.667274 3.500233 2.195101 4.523444 3.988644 1.094189 4.209727 3.441848 2.175307 5.956548 5.080048 2.863194 0.000000 2.910070 8.078737 7.485673 2.176392 7.119423 3.361261 3.317642 2.244670 4.739614 4.656220 1.087960 5.713921 5.708535 2.940578 5.258089 2.560736 5.072085 0.000000 7.710824 2.398491 3.956784 4.709435 2.672662 3.934684 3.417333 5.361485 3.461499 2.184493 5.689865 2.171961 1.092422 6.528489 4.334784 5.080972 2.534107 6.734870 0.000000 2.068082 6.525505 4.910853 4.457281 5.254527 2.844477 4.202949 2.188736 3.055278 5.345436 3.495935 4.459633 5.438749 1.117006 2.593113 5.445746 6.340249 4.023829 6.473862 0.000000 1.3409236 0.4242168 0.3222646 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= 149 149 149 149 149 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= 4656 NPrTT= 24622 LenC2= 4261 LenP2D= 15085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -680.480153445222 -680.463697132817 0.016456312405 -678.196019782846 2.267677349971 -680.577788294851 -2.381768512005 -680.737066629267 -0.159278334416 -680.419427360330 0.317639268937 -680.758432291929 -0.339004931599 -680.797968972653 -0.039536680724 -680.800603176433 -0.002634203781 -680.801587473183 -0.000984296749 -680.801612709371 -0.000025236188 -680.801616007450 -0.000003298079 -680.801633465313 -0.000017457863 -680.801628759825 0.000004705488 -680.801634205757 -0.000005445932 -680.801634378789 -0.000000173033 -680.801634374862 0.000000003928 -680.801634404508 -0.000000029646 -680.801634407285 -0.000000002778 -680.801634407390 -0.000000000105 -680.801634407401 -0.000000000010 -680.801634407 21 6.786063837601e+02 -3.217907768668e+03 1.045023741989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09604907e+00 -2.47646275e+00 1.97660747e-04 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 6 6 1 1 1 1 1 1 -0.072454226 0.018605171 -0.000022549 0.081542560 -0.051993716 0.000015390 -0.007382821 0.095825346 -0.000016618 0.003890310 0.024943906 0.000002548 -0.060485533 -0.035025957 0.000005820 -0.004818968 -0.014391214 0.000006249 -0.004713382 -0.001840936 -0.000002513 0.005582218 0.009848416 -0.000005139 -0.000477105 0.013954447 -0.000000854 -0.014647323 -0.006407152 0.000001092 0.001556307 -0.014112420 -0.000000690 -0.005427971 -0.010989132 -0.000005332 0.021051669 0.004396118 0.000001239 0.054178192 -0.023700077 0.000024264 0.002576451 -0.001271339 -0.000000288 -0.003786483 -0.011667549 -0.000001462 0.001171252 -0.004912633 -0.000001074 -0.003608963 -0.000841274 0.000000031 -0.001920041 0.001849624 0.000000443 0.008173856 0.007730370 -0.000000555 0.095825346 0.024216217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -680.818894500654 -680.819004070693 -0.000109570039 -680.818974225888 0.000029844805 -680.819018877557 -0.000044651668 -680.819020228914 -0.000001351357 -680.819020399436 -0.000000170522 -680.819020483900 -0.000000084464 -680.819020517816 -0.000000033916 -680.819020518742 -0.000000000926 -680.819020518824 -0.000000000082 -680.819020518827 -0.000000000003 -680.819020518844 -0.000000000017 -680.819020519 12 6.778080796409e+02 -3.197321933428e+03 1.035270663568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802242 -18.801939 -18.765332 -14.213573 -14.097636 -9.994486 -9.988385 -9.983465 -9.982568 -9.954546 -9.952197 -9.950863 -9.946942 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13257 0.85914 0.97934 0.86495 1.06603 1.34315 0.94517 0.21600 0.45245 0.35408 1.13276 0.85883 0.99109 0.92966 1.01051 1.23526 1.04070 0.25813 0.37979 0.37271 1.13276 0.85883 0.99117 0.92901 1.37130 0.87298 1.04266 0.45255 0.18428 0.37254 1.15914 0.83112 0.83041 0.72877 0.97937 1.00741 1.13142 0.11752 0.16150 0.44744 1.15967 0.83046 0.89408 0.65125 0.98889 0.95850 0.96029 0.14219 0.08268 0.31354 1.17430 0.81380 0.74873 0.49014 0.92434 0.89834 0.80222 -0.11328 -0.19136 0.23032 1.17434 0.81393 0.76297 0.32529 0.84845 0.91942 0.82058 -0.06033 -0.06014 0.20142 1.17428 0.81394 0.74798 0.42559 0.88739 0.90983 0.84049 -0.17264 -0.09045 0.24949 1.17434 0.81396 0.74948 0.60081 0.90568 0.97154 0.74679 0.17393 0.19804 0.20751 1.17432 0.81416 0.74680 0.53861 0.90271 0.94516 0.78678 -0.00698 0.15314 0.24646 1.17441 0.81408 0.76293 0.52749 0.94715 0.84924 0.77630 0.14769 0.10011 0.20449 1.17438 0.81399 0.76587 0.36734 0.81771 0.90327 0.85395 -0.10567 -0.21857 0.23179 1.17437 0.81408 0.75339 0.57224 0.96048 0.90122 0.75376 0.12938 0.08686 0.22091 1.17458 0.81394 0.78729 0.48917 0.87851 0.95109 0.67111 0.09284 0.16649 0.17506 0.50512 0.19768 0.48958 0.18315 0.51244 0.24122 0.50673 0.19638 0.50577 0.20455 0.51377 0.31022 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 C C H H H H H H -0.212878 -0.209433 -0.208084 -0.394102 0.018457 0.222437 0.254060 0.214085 -0.542074 -0.301153 -0.303884 0.395943 -0.366688 -0.200079 0.297194 0.327269 0.246347 0.296898 0.289680 0.176005 0.00000 -1.12821193e+00 -2.68086432e+00 -6.66796470e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8676 -6.8141 -0.0017 7.3929 -107.1481 -70.1802 -81.0968 9.4531 0.0106 -0.0030 -21.0064 15.9615 5.0449 9.4531 0.0106 -0.0030 -23.7312 -55.9242 0.0076 -12.2277 -92.7382 -0.0350 5.2152 6.6809 -0.0049 0.0165 -3470.8954 -881.7092 -80.9528 206.9234 0.2119 62.2248 -0.0406 0.0211 -0.0346 -710.0458 -481.1522 -189.0362 -0.0834 0.0512 4.3082 0 -680.8190205 3.087E-9 1.771E-4 -15.6177552,11.8669886,3.7507667,7.0281833,0.0078631,-0.0022633 C01 [X(C9H6N2O3)] -1.1282119 -2.6808643 -0.0006668 @ -0.000466945 0.000152053 -0.000125999 0.000312825 -0.000121415 0.000008309 0.000062223 0.000337505 0.000007839 0.000231590 0.000506537 0.000004839 -0.000246978 -0.000100153 -0.000019374 0.000053243 -0.000073983 -0.000020657 -0.000426771 -0.000036737 0.000006123 0.000306540 -0.000025777 -0.000084973 -0.000126687 -0.000068828 0.000003943 0.000122932 -0.000022078 0.000001852 0.000149282 -0.000088216 -0.000016638 0.000215186 0.000115520 -0.000003719 -0.000085931 -0.000135696 0.000004242 -0.000287271 -0.000098583 0.000353658 -0.000013747 0.000081945 -0.000001813 -0.000111606 -0.000343505 0.000003572 0.000045761 -0.000172364 -0.000000096 -0.000107983 -0.000049184 -0.000000185 0.000018170 -0.000012761 -0.000000570 0.000356169 0.000155718 -0.000120353 184.10789999999997 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246039 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21766.inp" -scrdir="/scratch/" chk=000246039-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 000246039 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000507 0.000177 0.002766 0.000816 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.339932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.4241829109 152 360 152 49 49 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 0 184.10789999999997 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.235561 0.000000 6.865423 2.280038 0.000000 4.331744 6.371423 6.294604 0.000000 7.021215 1.291949 1.291752 5.622423 0.000000 3.777681 4.789291 4.171985 2.284988 3.764478 0.000000 4.728285 4.969311 4.995576 1.402463 4.242689 1.440371 0.000000 2.413810 6.206346 5.316606 2.279049 5.112955 1.459237 2.332090 0.000000 4.600616 3.642846 2.761008 3.615128 2.482490 1.412316 2.459685 2.641253 0.000000 6.101178 4.167491 4.822789 2.552431 3.784463 2.505046 1.411955 3.688452 2.894457 0.000000 2.988208 6.990862 6.452721 1.389277 6.041603 2.296470 2.285154 1.403306 3.694438 3.667392 0.000000 5.968028 2.380474 2.381517 4.141247 1.482688 2.409330 2.760187 3.837785 1.408463 2.443228 4.627760 0.000000 6.620853 2.764091 3.656491 3.763308 2.493740 2.843626 2.408087 4.269462 2.494890 1.403532 4.646804 1.423621 0.000000 1.264729 6.971904 5.633097 3.690867 5.756800 2.627582 3.761868 1.463848 3.341028 5.064969 2.546761 4.719256 5.446355 0.000000 4.471387 3.955929 2.405386 4.493952 2.672270 2.209002 3.474879 3.024001 1.092670 3.985929 4.299078 2.165834 3.469123 3.229944 0.000000 5.127238 6.990752 7.149582 1.018835 6.372125 3.269502 2.155137 3.257733 4.544027 2.908018 2.143892 4.895097 4.267999 4.621662 5.471335 0.000000 6.901970 4.826932 5.791968 2.896343 4.667275 3.500233 2.195101 4.523444 3.988644 1.094189 4.209727 3.441849 2.175307 5.956548 5.080048 2.863194 0.000000 2.910070 8.078736 7.485673 2.176392 7.119423 3.361261 3.317642 2.244670 4.739614 4.656220 1.087960 5.713921 5.708534 2.940578 5.258088 2.560736 5.072085 0.000000 7.710825 2.398491 3.956784 4.709435 2.672662 3.934684 3.417333 5.361485 3.461498 2.184492 5.689865 2.171961 1.092423 6.528489 4.334784 5.080972 2.534107 6.734870 0.000000 2.068083 6.525505 4.910853 4.457281 5.254527 2.844478 4.202950 2.188736 3.055278 5.345437 3.495935 4.459633 5.438749 1.117006 2.593113 5.445746 6.340250 4.023829 6.473863 0.000000 C9H6N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,10,9,11,14,8,12,6,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s7;s4s8;s5s9;s10s12;s1s8;s9;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.3409235 0.4242168 0.3222646 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= 4656 NPrTT= 24622 LenC2= 4261 LenP2D= 15085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -680.477576064793 -680.470522284504 0.007053780289 -678.201697301387 2.268824983117 -680.558881836169 -2.357184534781 -680.671013546115 -0.112131709946 -680.631633034902 0.039380511213 -680.757264326049 -0.125631291147 -680.799939147544 -0.042674821495 -680.817732627394 -0.017793479849 -680.818762231834 -0.001029604440 -680.818904612361 -0.000142380528 -680.818934744696 -0.000030132335 -680.818958674850 -0.000023930154 -680.818988801638 -0.000030126788 -680.819007137032 -0.000018335394 -680.819019836444 -0.000012699412 -680.819015446637 0.000004389807 -680.819019982761 -0.000004536125 -680.819020105017 -0.000000122255 -680.819020149581 -0.000000044565 -680.819020154707 -0.000000005126 -680.819020155002 -0.000000000295 -680.819020155064 -0.000000000062 -680.819020155062 0.000000000001 -680.819020155 24 6.778080798754e+02 -3.197321953150e+03 1.035270670208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 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= 8.01D-15 1.59D-09 XBig12= 6.66D+02 1.63D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 2.67D+02 4.61D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 1.27D+00 1.13D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 1.18D-03 4.58D-03. 56 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 2.87D-07 4.99D-05. 15 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 2.91D-11 6.00D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 2.81D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.714 -4.858 142.088 0.006 -0.005 46.026 439.831 -29.979 367.870 0.034 -0.022 67.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.200S 2018-01-31T13:07:20.000+01:00 -18.80224 -18.80194 -18.76533 -14.21357 -14.09764 -9.99449 -9.98839 -9.98346 -9.98257 -9.95455 -9.95220 -9.95086 -9.94694 -9.94012 -1.11164 -0.95609 -0.95604 -0.94857 -0.82364 -0.76548 -0.74754 -0.70248 -0.66178 -0.62983 -0.59777 -0.55849 -0.53629 -0.51995 -0.49170 -0.47877 -0.47111 -0.45197 -0.43253 -0.42915 -0.42651 -0.42486 -0.40028 -0.38991 -0.36785 -0.35459 -0.34414 -0.34208 -0.28944 -0.27011 -0.25953 -0.25326 -0.24055 -0.22960 -0.21222 -0.14049 -0.10558 -0.07904 -0.04187 0.01333 0.02324 0.04905 0.08259 0.08553 0.08767 0.09223 0.11873 0.12293 0.13002 0.14862 0.15698 0.16996 0.17624 0.19948 0.21149 0.21910 0.22678 0.24674 0.25514 0.25874 0.27735 0.28173 0.28519 0.30695 0.31411 0.31827 0.32363 0.32430 0.33134 0.34630 0.36433 0.37854 0.38652 0.38744 0.39615 0.40656 0.41740 0.44387 0.44704 0.46445 0.46926 0.47304 0.49865 0.51684 0.52516 0.55032 0.55383 0.56827 0.58098 0.61427 0.62853 0.63724 0.66129 0.67419 0.69394 0.71551 0.73172 0.73275 0.76959 0.77583 0.79296 0.82179 0.84963 0.86106 0.87651 0.90955 0.92399 0.94978 0.96761 0.99521 1.02720 1.08374 1.09017 1.16117 1.17790 1.20313 1.23086 1.30959 1.34261 1.39390 1.45101 1.54520 1.65720 1.75297 22.22783 22.46280 22.52267 22.53838 22.54810 22.60565 22.66321 22.70874 22.75732 31.34055 31.44770 41.44653 41.51879 41.55693 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 C C H H H H H H -0.212878 -0.209433 -0.208085 -0.394102 0.018458 0.222442 0.254066 0.214078 -0.542081 -0.301150 -0.303888 0.395943 -0.366690 -0.200078 0.297195 0.327269 0.246346 0.296901 0.289681 0.176006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.212878 -0.209433 -0.208085 -0.066833 0.018458 0.222442 0.254066 0.214078 -0.244886 -0.054804 -0.006988 0.395943 -0.077009 -0.024072 0.00000 1.13700150e+00 2.67714605e+00 -6.67532626e-04 2.01713707e+02 -4.85803338e+00 1.42088399e+02 5.76377051e-03 -4.90309187e-03 4.60259595e+01 -11.2974 -8.6499 -3.8490 0.0002 0.0004 0.0009 54.5125 102.3310 107.9002 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 54.5021 102.3282 107.8989 113.9497 204.3136 220.8160 274.6494 327.3875 334.7360 344.9264 425.5887 468.3528 532.9603 564.4238 601.0484 605.0224 635.3403 671.3433 705.8988 737.0503 768.9986 775.8203 825.2587 830.0137 863.4620 904.3975 937.8836 973.4652 977.6174 1033.1598 1087.4931 1104.4796 1135.5041 1214.1586 1236.6711 1255.0167 1291.1635 1306.0206 1366.0292 1376.4968 1408.6711 1428.3561 1472.2374 1480.1866 1536.1386 1583.7880 1607.8085 1630.8029 2899.0203 3155.7446 3182.7120 3190.7305 3241.5522 3597.1393 15.0578 5.4607 6.3459 9.6290 2.6661 7.5522 5.1329 10.9048 4.2910 8.3556 2.8636 7.9502 4.9003 4.4119 7.5600 1.8413 1.7106 8.7462 5.3792 5.3637 8.8537 3.8433 5.2678 1.5933 1.3784 4.9147 1.4979 1.3647 1.7748 2.4207 2.8907 1.6725 1.2322 9.9345 1.5504 2.5392 2.1374 3.3912 2.4259 3.4555 2.7951 2.4807 5.2903 5.0224 5.6464 7.2631 6.2919 7.4600 1.0848 1.0909 1.0928 1.0952 1.0994 1.0812 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