Gaussian 09 GINC-KIMIK2074 CBGUSER 000257751 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.15429999999986 0 1 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19145.inp" -scrdir="/scratch/" chk=000257751.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 8 8 8 9 10 10 11 11 13 14 14 14 15 15 15 5 12 11 15 7 7 6 24 9 9 10 14 13 12 16 12 13 17 18 19 20 21 22 23 1.6478 1.7462 1.3761 1.4507 1.2231 1.2209 1.445 0.9985 1.4795 1.4037 1.4194 1.4856 1.4155 1.3783 1.0968 1.4203 1.3847 1.0936 1.0971 1.1054 1.1053 1.0941 1.0941 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 5 3 3 4 9 9 10 7 7 8 8 8 12 2 2 12 1 1 10 9 9 11 8 8 8 18 18 19 2 2 2 21 21 22 1 2 5 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 14 14 14 15 15 15 15 15 15 12 15 6 24 4 9 9 10 14 14 8 13 13 12 16 16 12 13 13 10 11 11 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.5707 117.4534 105.7078 99.8413 123.7955 117.3071 118.8974 118.1574 122.8284 119.0141 122.2211 115.9844 121.7944 120.6744 119.5631 119.7615 111.7311 127.5829 120.686 125.1901 114.6276 120.1715 118.5153 119.184 122.3007 113.4785 111.5268 111.5353 107.4767 107.5484 104.7925 110.268 110.2822 101.6075 112.0816 111.0649 111.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 15 15 11 11 11 1 3 3 4 4 10 10 14 14 9 9 14 14 9 9 9 10 10 10 7 7 8 8 8 8 16 16 2 2 13 13 2 2 12 12 1 1 1 2 2 2 2 2 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 12 12 11 11 15 15 15 6 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 6 10 11 12 13 21 22 23 24 8 13 8 13 7 13 7 13 12 16 12 16 18 19 20 18 19 20 11 17 11 17 1 11 1 11 1 10 1 10 9 17 9 17 -82.7546 15.721 -165.4797 179.7096 -0.2807 62.2417 -62.0702 -179.9186 -153.5112 179.6555 -0.2891 -0.377 179.6784 179.948 -0.1107 -0.1199 179.8215 -0.1322 179.5106 179.933 -0.4243 -179.726 -58.1712 58.6188 0.2056 121.7604 -121.4496 -179.9362 0.0428 0.119 -179.902 179.0976 0.36 -0.5445 -179.282 0.7923 179.6573 -179.2168 -0.3518 -179.8995 0.1223 0.1111 -179.8672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5682 LenP2D= 18781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.25D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00761 0.00949 0.00965 0.01028 0.01529 0.01582 0.01864 0.01913 0.01983 0.02019 0.02026 0.02107 0.02133 0.02188 0.03038 0.07325 0.07344 0.07935 0.09652 0.10037 0.10624 0.15678 0.15922 0.15996 0.16000 0.16013 0.16017 0.16035 0.16398 0.19182 0.20220 0.22870 0.23725 0.24460 0.24744 0.25001 0.25128 0.25159 0.25526 0.25678 0.27825 0.30418 0.31612 0.33095 0.33115 0.33843 0.33959 0.34008 0.34156 0.34316 0.34344 0.34437 0.35794 0.38792 0.39932 0.40515 0.42086 0.45830 0.47111 0.47886 0.48893 0.50571 0.61863 0.85109 0.94492 RFO step: Lambda=-2.15335612D-07. 1 2 3 0.00123484 0.00000137 0.00000000 0.00000101 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42125 3.46203 2.64110 2.77573 2.45135 2.44416 2.91732 1.89450 2.79762 2.69495 2.68509 2.86395 2.68107 2.65112 2.06643 2.68892 2.64635 2.06360 2.08383 2.08565 2.08566 2.09027 2.09022 2.07672 1.72727 2.05705 1.94860 1.75353 2.14348 2.05888 2.08082 2.02730 2.19506 2.06082 2.13410 2.00912 2.13996 2.13105 2.07938 2.07275 2.00115 2.19770 2.08432 2.15662 2.02730 2.09925 2.08447 2.05888 2.13983 1.91751 1.94952 1.94900 1.90149 1.90280 1.84138 1.93420 1.93347 1.83484 1.91986 1.92020 1.91975 -1.43239 0.03971 -3.10849 -3.13235 0.01308 1.06110 -1.07502 3.13509 -1.74578 3.13164 -0.01040 -0.01082 3.13033 -3.13961 0.00246 -0.00142 3.14065 -0.00290 3.13697 -3.14137 -0.00149 -3.13512 -1.02292 1.03453 0.00301 2.11522 -2.11052 3.14157 0.00003 -0.00047 3.14117 3.13610 0.00138 -0.00378 -3.13850 0.01070 -3.13727 -3.13445 0.00076 3.13640 -0.00524 -0.00119 3.14035 0.00012 -0.00009 0.00001 0.00000 -0.00020 -0.00016 0.00009 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00007 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00008 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00007 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00014 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00022 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00012 -0.00002 -0.00021 -0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00006 -0.00007 0.00004 0.00003 -0.00007 0.00002 0.00005 0.00009 -0.00013 0.00004 -0.00009 0.00007 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00006 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00125 0.00060 0.00057 -0.00015 -0.00018 -0.00005 -0.00006 -0.00005 -0.00028 0.00001 -0.00002 0.00008 0.00005 -0.00004 -0.00001 -0.00008 -0.00004 -0.00010 0.00008 -0.00007 0.00012 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00019 0.00022 0.00000 0.00003 -0.00022 -0.00024 -0.00019 -0.00021 0.00013 0.00018 0.00010 0.00015 0.00067 -0.00033 0.00003 -0.00007 -0.00021 -0.00016 -0.00012 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00011 -0.00009 -0.00001 0.00007 -0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00029 0.00003 0.00005 -0.00008 0.00001 0.00001 -0.00002 0.00014 -0.00007 -0.00006 0.00001 0.00003 -0.00004 -0.00013 0.00002 0.00011 -0.00015 0.00007 0.00008 0.00022 -0.00026 0.00004 -0.00009 0.00004 0.00005 0.00005 0.00003 0.00004 -0.00003 -0.00003 -0.00008 0.00000 0.00001 -0.00004 0.00007 -0.00004 0.00001 0.00044 0.00128 0.00114 -0.00097 -0.00097 0.00030 0.00021 0.00023 0.00301 0.00028 0.00033 0.00034 0.00039 -0.00025 -0.00030 -0.00024 -0.00029 0.00026 0.00010 0.00025 0.00009 0.00006 0.00008 0.00003 0.00007 0.00009 0.00004 -0.00001 -0.00016 0.00003 -0.00012 -0.00010 0.00005 0.00006 0.00020 -0.00019 -0.00033 -0.00020 -0.00033 0.00029 0.00044 0.00029 0.00045 0.00081 -0.00032 0.00005 -0.00012 -0.00022 -0.00014 0.00010 -0.00002 -0.00004 -0.00004 0.00006 -0.00005 0.00008 -0.00012 -0.00002 0.00000 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00017 0.00001 -0.00017 -0.00015 -0.00002 0.00000 0.00001 0.00014 -0.00008 -0.00006 -0.00003 0.00001 0.00002 -0.00019 0.00006 0.00013 -0.00022 0.00009 0.00013 0.00031 -0.00039 0.00008 -0.00018 0.00011 0.00007 0.00006 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00007 0.00008 -0.00003 0.00001 -0.00081 0.00188 0.00171 -0.00113 -0.00115 0.00025 0.00015 0.00017 0.00274 0.00029 0.00031 0.00042 0.00043 -0.00030 -0.00031 -0.00032 -0.00034 0.00016 0.00019 0.00018 0.00021 0.00007 0.00008 0.00004 0.00005 0.00005 0.00002 0.00002 -0.00017 0.00004 -0.00015 0.00009 0.00026 0.00006 0.00023 -0.00041 -0.00057 -0.00038 -0.00054 0.00042 0.00062 0.00039 0.00059 3.42206 3.46171 2.64115 2.77561 2.45114 2.44402 2.91742 1.89448 2.79758 2.69491 2.68516 2.86391 2.68114 2.65100 2.06641 2.68892 2.64630 2.06356 2.08383 2.08564 2.08565 2.09025 2.09020 2.07672 1.72710 2.05706 1.94843 1.75339 2.14347 2.05888 2.08084 2.02744 2.19497 2.06076 2.13407 2.00913 2.13999 2.13086 2.07944 2.07288 2.00093 2.19780 2.08445 2.15692 2.02691 2.09933 2.08430 2.05899 2.13990 1.91757 1.94952 1.94901 1.90146 1.90279 1.84135 1.93420 1.93348 1.83477 1.91994 1.92017 1.91977 -1.43320 0.04159 -3.10678 -3.13347 0.01192 1.06136 -1.07486 3.13526 -1.74305 3.13194 -0.01009 -0.01040 3.13076 -3.13991 0.00215 -0.00174 3.14032 -0.00274 3.13716 -3.14119 -0.00128 -3.13505 -1.02284 1.03458 0.00306 2.11527 -2.11050 -3.14159 -0.00014 -0.00043 3.14102 3.13619 0.00164 -0.00372 -3.13827 0.01030 -3.13784 -3.13484 0.00022 3.13682 -0.00462 -0.00080 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000036 0.005302 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.810466e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 8 8 8 9 10 10 11 11 13 14 14 14 15 15 15 5 12 11 15 7 7 6 24 9 9 10 14 13 12 16 12 13 17 18 19 20 21 22 23 1.8104 1.832 1.3976 1.4689 1.2972 1.2934 1.5438 1.0025 1.4804 1.4261 1.4209 1.5155 1.4188 1.4029 1.0935 1.4229 1.4004 1.092 1.1027 1.1037 1.1037 1.1061 1.1061 1.099 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 11 1 5 3 3 4 9 9 10 7 7 8 8 8 12 2 2 12 1 1 10 9 9 11 8 8 8 18 18 19 2 2 2 21 21 22 1 2 5 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 14 14 14 15 15 15 15 15 15 12 15 6 24 4 9 9 10 14 14 8 13 13 12 16 16 12 13 13 10 11 11 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 98.9652 117.8601 111.6465 100.4699 122.8125 117.965 119.2224 116.156 125.7674 118.0763 122.275 115.114 122.6109 122.1003 119.1399 118.7598 114.6577 125.9191 119.4228 123.565 116.1557 120.2782 119.4315 117.965 122.6035 109.8651 111.6994 111.6698 108.9471 109.0227 105.5031 110.8217 110.7799 105.1287 110.0001 110.0193 109.9938 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 15 15 11 11 11 1 3 3 4 4 10 10 14 14 9 9 14 14 9 9 9 10 10 10 7 7 8 8 8 8 16 16 2 2 13 13 2 2 12 1 1 1 2 2 2 2 2 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 12 12 11 11 15 15 15 6 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 6 10 11 12 13 21 22 23 24 8 13 8 13 7 13 7 13 12 16 12 16 18 19 20 18 19 20 11 17 11 17 1 11 1 11 1 10 1 10 9 17 9 -82.0702 2.2755 -178.1034 -179.4704 0.7492 60.7967 -61.5939 179.6273 -100.026 179.4298 -0.5958 -0.6199 179.3545 -179.8865 0.141 -0.0813 179.9463 -0.1662 179.7354 -179.9871 -0.0855 -179.6293 -58.6088 59.2743 0.1726 121.1931 -120.9239 -180.0014 0.0015 -0.0271 179.9758 179.6852 0.079 -0.2167 -179.823 0.6133 -179.7522 -179.5909 0.0436 179.7026 -0.3004 -0.0682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675480 0.000000 6.584051 5.025817 0.000000 6.741018 6.008901 2.155866 0.000000 1.647822 4.256307 7.537818 7.258864 0.000000 2.468328 4.981855 7.858282 7.371376 1.445006 0.000000 6.001426 4.930962 1.223067 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74116 1.22715 0.97997 1.00451 1.13298 0.81242 1.79549 1.79024 1.80786 0.21061 0.21219 0.20867 0.67296 0.59545 0.83182 0.38381 0.28200 0.73848 1.13227 0.85941 0.94123 0.89393 1.14795 1.00420 1.30225 0.35309 0.18073 0.46800 1.13258 0.85896 0.97949 0.90687 1.35287 0.95185 1.05077 0.42267 0.19095 0.35310 1.13258 0.85894 0.98016 0.91156 1.15748 1.13633 1.06270 0.30745 0.27357 0.36444 1.13273 0.85889 0.98234 0.98588 1.39990 0.90324 1.00955 0.50941 0.23497 0.36743 1.13267 0.85905 0.98291 0.92802 1.31835 0.97303 1.04599 0.49594 0.25183 0.36920 1.15950 0.83052 0.89972 0.56398 1.02505 0.97120 0.98674 0.18627 0.05840 0.28709 1.17437 0.81390 0.76145 0.35556 0.92430 0.90831 0.76235 -0.08722 -0.22140 0.16868 1.17431 0.81383 0.75614 0.42210 0.78312 0.94277 0.87085 -0.01357 -0.14635 0.20784 1.17432 0.81396 0.74793 0.54475 0.90319 0.94340 0.79251 -0.03581 0.20819 0.21804 1.17435 0.81389 0.77283 0.26593 0.87670 0.84503 0.84960 -0.09408 -0.16815 0.16192 1.17427 0.81379 0.74297 0.70305 0.88770 0.93878 0.82522 -0.01636 0.21431 0.26735 1.17425 0.81402 0.74406 0.55808 0.90604 0.94913 0.80773 0.12470 0.18419 0.25668 1.17415 0.81428 0.72458 0.72243 0.92619 0.89040 0.93432 0.18246 0.19587 0.24150 1.17433 0.81427 0.75253 0.68775 0.98469 0.69892 0.96580 0.21393 0.06343 0.17481 0.50853 0.21640 0.50388 0.19606 0.51534 0.26071 0.50389 0.24525 0.50386 0.24499 0.51544 0.25045 0.51539 0.25043 0.51259 0.23752 0.48265 0.14432 4.0819 -0.3444 -0.4100 4.1169 -107.4647 -73.5212 -95.2035 1.8646 3.2832 3.6812 -15.4015 18.5419 -3.1404 1.8646 3.2832 3.6812 22.4049 12.7679 -38.2301 37.0640 -38.5089 -32.2669 -32.6320 13.8927 -17.2280 16.1710 -3308.2771 -1352.7081 -225.0496 59.1593 183.9937 68.1921 -90.2207 145.0152 -151.0156 -630.9576 -574.9789 -319.9105 -35.0731 43.1412 71.7057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838396 0.000000 6.729793 5.028719 0.000000 6.899503 6.100033 2.274633 0.000000 1.810449 4.545320 7.608714 7.234465 0.000000 2.779020 5.275252 7.927883 7.375365 1.543777 0.000000 6.101824 4.939046 1.297200 1.293393 6.725448 6.983203 0.000000 4.184309 4.267754 3.695043 2.874450 4.360273 4.594281 2.545629 0.000000 4.626678 3.757197 2.382336 2.394612 5.279952 5.612463 1.480438 1.426105 0.000000 2.857706 3.677098 4.797245 4.286854 2.955983 3.332865 3.803780 1.420889 2.416441 0.000000 2.771144 1.397610 4.094623 4.820802 4.112210 4.739748 3.746433 2.875519 2.434451 2.450681 0.000000 1.832026 2.374308 4.967179 5.079509 2.769077 3.423697 4.274341 2.470964 2.796555 1.402911 1.422915 0.000000 4.089103 2.492140 2.694502 3.631854 5.198755 5.688687 2.446931 2.495495 1.418760 2.818217 1.400391 2.437939 0.000000 5.367685 5.778096 4.396604 2.742137 5.101468 5.123409 3.102540 1.515539 2.618625 2.518488 4.389183 3.830323 3.917240 0.000000 4.290038 1.468853 4.886923 6.443998 6.013932 6.701770 5.176402 5.197278 4.327477 4.903505 2.455509 3.726524 2.910251 6.700379 0.000000 2.996255 4.528247 5.789643 4.985113 2.408507 2.651804 4.707584 2.174363 3.415079 1.093505 3.433458 2.154097 3.911499 2.693883 5.850610 0.000000 4.962299 2.816677 2.272687 3.877622 6.215769 6.713409 2.586639 3.460841 2.158333 3.909138 2.191246 3.447738 1.092010 4.775507 2.646591 5.002605 0.000000 5.223037 6.170050 5.461149 3.834959 4.592965 4.515813 4.175565 2.156064 3.497672 2.568138 4.837465 3.970957 4.649824 1.102714 7.257070 2.271334 5.607455 0.000000 6.066818 6.304784 4.349112 2.511050 5.845888 5.628140 3.099904 2.179877 2.959112 3.267303 4.924030 4.500013 4.299018 1.103679 7.122309 3.475672 5.040344 1.795667 0.000000 6.066985 6.303150 4.360897 2.510856 5.825938 6.029445 3.106823 2.179510 2.962637 3.265407 4.924217 4.498489 4.301546 1.103682 7.124818 3.473638 5.044141 1.796514 1.757100 0.000000 4.840838 2.129810 4.521078 6.202165 6.498631 6.964390 4.931529 5.247173 4.254535 5.128446 2.770395 4.087577 2.896205 6.703253 1.106122 6.116499 2.441786 7.337441 6.956510 7.185703 0.000000 4.854748 2.129270 4.521858 6.198697 6.495015 7.316843 4.930911 5.251949 4.256705 5.136273 2.775362 4.095729 2.897258 6.708416 1.106096 6.126407 2.437710 7.345428 7.185416 6.964457 1.812143 0.000000 4.574668 2.051293 5.965819 7.539568 6.373732 7.102282 6.274616 6.167591 5.387830 5.715211 3.328068 4.424890 3.978286 7.681322 1.098954 6.578981 3.741231 8.164950 8.130759 8.132618 1.806510 1.806207 0.000000 3.179849 5.803528 8.842459 8.366031 1.987658 1.002524 7.938954 5.578345 6.548601 4.284623 5.462878 4.203170 6.516316 6.122435 7.218087 3.623757 7.507953 5.485618 6.615085 7.019606 7.513714 7.898279 7.487835 0.000000 0.7329810 0.3527897 0.2439780 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5660 LenP2D= 18610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1137.59774361127 -1137.60515475216 -0.007411140893 -1137.93837794441 -0.333223192248 -1137.92099512001 0.017382824400 -1137.93902882700 -0.018033706998 -1137.97430916100 -0.035280333996 -1137.97794200491 -0.003632843908 -1137.97820383065 -0.000261825747 -1137.97824034119 -0.000036510532 -1137.97824230199 -0.000001960807 -1137.97814591839 0.000096383608 -1137.97814590527 0.000000013118 -1137.97814596897 -0.000000063698 -1137.97814602409 -0.000000055122 -1137.97814612606 -0.000000101970 -1137.97814612796 -0.000000001902 -1137.97814612808 -0.000000000122 -1137.97814612813 -0.000000000047 -1137.97814612810 0.000000000031 -1137.97814613 19 1.135140129809e+03 -4.934677809060e+03 1.534476835561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60595544e+00 -1.35516088e-01 -1.61306886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038365846 0.073334407 0.019247898 0.004326706 0.004351953 0.001356474 -0.017877311 0.093161013 0.022028259 -0.067478360 -0.068684018 -0.008588260 -0.001398612 -0.008576439 -0.066121984 0.001574713 -0.061688344 0.040582668 0.071596988 -0.015421360 -0.010047173 0.004531858 -0.007041322 -0.003378975 0.009756097 0.007266359 0.001023398 -0.013030104 -0.012987797 -0.001325447 0.002623457 -0.010438805 -0.001775365 -0.018689022 0.003392741 0.000435757 -0.007144565 0.007026305 0.001998711 -0.015322597 -0.015485307 -0.001421946 0.014862797 0.000917228 -0.001155311 -0.001787419 0.001782625 0.000490183 -0.000687075 -0.001345520 -0.000396322 0.006668975 -0.001275836 -0.000962922 -0.000150568 -0.000513916 -0.001203023 0.000062600 -0.000883070 0.000826895 -0.003948210 0.003429183 0.005926489 -0.004832935 0.005287598 -0.003276227 -0.002628598 0.007739036 0.001854781 0.000605339 -0.003346714 0.003881441 0.093161013 0.024605553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1138.02037519711 -1138.02041670487 -0.000041507762 -1138.02041315539 0.000003549483 -1138.02041748285 -0.000004327466 -1138.02039342894 0.000024053914 -1138.02038820068 0.000005228255 -1138.02039366016 -0.000005459473 -1138.02039370319 -0.000000043031 -1138.02039382707 -0.000000123887 -1138.02039383098 -0.000000003907 -1138.02039383133 -0.000000000353 -1138.02039383139 -0.000000000054 -1138.02039383137 0.000000000020 -1138.02039383 13 1.133727685950e+03 -4.877926476351e+03 1.507111878020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74121 1.22708 0.98098 1.00464 1.13445 0.84887 1.79459 1.78506 1.81037 0.21114 0.21332 0.20874 0.65387 0.51574 0.85588 0.44081 0.28064 0.85005 1.13231 0.85940 0.94233 0.90087 1.14548 0.99567 1.29381 0.36385 0.18770 0.46319 1.13275 0.85884 0.98901 0.93105 1.34623 0.90323 1.04001 0.44523 0.21174 0.36645 1.13275 0.85883 0.98990 0.93437 1.11354 1.10825 1.06765 0.31816 0.29949 0.38256 1.13303 0.85866 1.00590 0.97816 1.40858 0.87035 0.91268 0.52855 0.28320 0.35111 1.13278 0.85899 0.98962 0.94293 1.10469 1.12711 1.05443 0.34872 0.40600 0.37757 1.15967 0.83046 0.89357 0.65258 0.99549 0.94564 0.96461 0.17282 0.06976 0.29861 1.17442 0.81391 0.76034 0.39153 0.91435 0.89297 0.76030 -0.07543 -0.19466 0.15660 1.17436 0.81385 0.75747 0.43796 0.77892 0.93506 0.86046 -0.04160 -0.13880 0.19375 1.17435 0.81396 0.75068 0.56062 0.89466 0.94173 0.78835 -0.07800 0.21288 0.21894 1.17439 0.81393 0.77134 0.29745 0.86791 0.84016 0.84275 -0.07807 -0.16954 0.15186 1.17439 0.81384 0.73834 0.73807 0.84903 0.92317 0.81529 0.00830 0.19042 0.25586 1.17427 0.81402 0.74600 0.56392 0.89881 0.94556 0.80727 0.12859 0.17806 0.25158 1.17419 0.81429 0.72592 0.72334 0.92350 0.87398 0.93674 0.18385 0.18256 0.23985 1.17436 0.81431 0.74995 0.69380 0.97591 0.70765 0.94947 0.21585 0.07128 0.17500 0.50782 0.20808 0.50338 0.19347 0.51285 0.26512 0.50407 0.24288 0.50410 0.24312 0.51066 0.25541 0.51070 0.25519 0.51181 0.23683 0.48366 0.14580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C H H H H H H H H H 0.442551 -0.284606 -0.224550 -0.205500 -0.330212 -0.342833 0.016806 0.405665 0.228580 -0.278155 0.487820 -0.506725 -0.508087 -0.778206 -0.527583 0.284100 0.303144 0.222027 0.253049 0.252775 0.233924 0.234118 0.251356 0.370541 0.00000 1.99571830e+00 2.24161085e-01 5.48602613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0726 0.5698 0.1394 5.1064 -101.9368 -79.5195 -96.0755 3.4802 8.1311 0.2985 -9.4262 12.9911 -3.5649 3.4802 8.1311 0.2985 63.4103 55.6797 -27.7811 23.7609 -47.3066 -19.8826 -29.2194 14.7063 0.5444 3.1858 -3103.3003 -1623.0188 -273.2387 4.8028 305.3439 180.6813 -158.4663 197.8473 -175.0795 -655.2306 -585.5247 -354.8186 -104.1167 121.0372 81.5397 0 -1138.0203938 7.622E-9 5.455E-5 -7.0081298,9.6585663,-2.6504365,2.5874599,6.0452892,0.2219401 C01 [X(C8H9N1O5S1)] 1.9957183 0.2241611 0.0548603 @ -0.000044726 0.000168275 0.000079553 0.000009461 -0.000006862 0.000044383 0.000026938 -0.000190261 -0.000058247 0.000122411 0.000098376 0.000012257 -0.000009413 -0.000060279 -0.000107324 -0.000019775 -0.000084799 0.000103043 -0.000146379 0.000080752 0.000012510 0.000000593 0.000035787 -0.000001322 -0.000078014 -0.000060606 0.000005333 0.000065568 -0.000028115 -0.000003891 -0.000030602 0.000029662 -0.000008935 0.000049285 -0.000098974 -0.000063748 0.000062772 0.000060153 0.000032136 0.000014534 0.000030495 0.000011149 0.000005570 -0.000011190 -0.000028801 -0.000011963 0.000007362 0.000006163 -0.000000551 -0.000009711 -0.000023844 0.000005717 -0.000007367 0.000000701 -0.000011417 -0.000006183 -0.000003746 -0.000007692 -0.000010253 -0.000001696 0.000000665 0.000005104 0.000004875 -0.000003639 0.000003444 -0.000006795 -0.000007983 0.000013690 0.000005550 0.000008638 0.000041499 -0.000009306 222.15429999999986 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257751 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.15429999999986 0 1 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19792.inp" -scrdir="/scratch/" chk=000257751-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000200 0.000065 0.027001 0.007730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.0665429222 176 408 176 60 60 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838396 0.000000 6.729793 5.028719 0.000000 6.899503 6.100033 2.274632 0.000000 1.810448 4.545320 7.608714 7.234465 0.000000 2.779019 5.275252 7.927883 7.375365 1.543776 0.000000 6.101824 4.939046 1.297200 1.293393 6.725448 6.983203 0.000000 4.184309 4.267754 3.695042 2.874449 4.360274 4.594282 2.545628 0.000000 4.626679 3.757198 2.382335 2.394611 5.279953 5.612464 1.480437 1.426105 0.000000 2.857705 3.677098 4.797245 4.286854 2.955983 3.332865 3.803780 1.420890 2.416442 0.000000 2.771144 1.397610 4.094623 4.820802 4.112210 4.739748 3.746433 2.875520 2.434451 2.450680 0.000000 1.832026 2.374307 4.967179 5.079508 2.769077 3.423697 4.274341 2.470965 2.796556 1.402911 1.422914 0.000000 4.089103 2.492140 2.694502 3.631853 5.198756 5.688687 2.446931 2.495495 1.418760 2.818217 1.400391 2.437939 0.000000 5.367684 5.778096 4.396603 2.742137 5.101468 5.123409 3.102540 1.515539 2.618625 2.518488 4.389182 3.830322 3.917239 0.000000 4.290039 1.468853 4.886923 6.443998 6.013932 6.701770 5.176402 5.197279 4.327477 4.903505 2.455509 3.726524 2.910251 6.700379 0.000000 2.996255 4.528246 5.789643 4.985112 2.408507 2.651805 4.707583 2.174363 3.415080 1.093505 3.433457 2.154097 3.911499 2.693883 5.850610 0.000000 4.962299 2.816677 2.272687 3.877621 6.215770 6.713410 2.586639 3.460842 2.158332 3.909139 2.191247 3.447739 1.092011 4.775507 2.646591 5.002605 0.000000 5.223036 6.170050 5.461148 3.834959 4.592965 4.515813 4.175565 2.156064 3.497672 2.568138 4.837464 3.970957 4.649823 1.102714 7.257070 2.271333 5.607455 0.000000 6.066818 6.304784 4.349112 2.511051 5.845888 5.628140 3.099905 2.179877 2.959112 3.267303 4.924030 4.500013 4.299019 1.103679 7.122310 3.475672 5.040345 1.795667 0.000000 6.066985 6.303151 4.360897 2.510855 5.825939 6.029446 3.106823 2.179509 2.962637 3.265408 4.924217 4.498489 4.301546 1.103682 7.124819 3.473638 5.044141 1.796515 1.757100 0.000000 4.840838 2.129810 4.521078 6.202165 6.498631 6.964390 4.931529 5.247173 4.254534 5.128446 2.770395 4.087577 2.896205 6.703252 1.106121 6.116498 2.441786 7.337441 6.956510 7.185703 0.000000 4.854749 2.129271 4.521858 6.198697 6.495016 7.316843 4.930911 5.251949 4.256705 5.136274 2.775362 4.095730 2.897258 6.708416 1.106097 6.126407 2.437710 7.345428 7.185416 6.964457 1.812144 0.000000 4.574669 2.051293 5.965818 7.539568 6.373732 7.102282 6.274615 6.167591 5.387830 5.715210 3.328068 4.424890 3.978285 7.681322 1.098953 6.578981 3.741231 8.164950 8.130759 8.132618 1.806510 1.806208 0.000000 3.179848 5.803527 8.842459 8.366031 1.987658 1.002524 7.938954 5.578346 6.548602 4.284623 5.462878 4.203170 6.516316 6.122435 7.218087 3.623758 7.507954 5.485618 6.615085 7.019607 7.513714 7.898279 7.487835 0.000000 C8H9NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,10,13,8,9,11,12,7,3,4,6,2,5,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1OONC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1;s5;s3s4;;s7s8;s8;s2;s1s10s11;s9s11;s8;s2;s10;s13;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7329810 0.3527897 0.2439780 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= 6328 NPrTT= 32219 LenC2= 5660 LenP2D= 18610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1137.61165735955 -1136.99557723645 0.616080123098 -1134.93671115042 2.058866086030 -1137.74258542836 -2.805874277944 -1137.86299420168 -0.120408773314 -1137.89095080213 -0.027956600456 -1137.96509658866 -0.074145786529 -1138.01825791915 -0.053161330487 -1138.01960248341 -0.001344564264 -1138.02020076933 -0.000598285919 -1138.02023253673 -0.000031767399 -1138.02023796567 -0.000005428934 -1138.02023971583 -0.000001750159 -1138.02042503356 -0.000185317733 -1138.02042074060 0.000004292957 -1138.02042540023 -0.000004659624 -1138.02042577313 -0.000000372908 -1138.02042590066 -0.000000127525 -1138.02042599451 -0.000000093849 -1138.02042600035 -0.000000005841 -1138.02042600055 -0.000000000197 -1138.02042600061 -0.000000000063 -1138.02042600065 -0.000000000045 -1138.02042600 23 1.133727730683e+03 -4.877926893856e+03 1.507112194251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 8.79D+02 2.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 6.98D+02 6.99D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 1.72D+00 1.37D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 3.21D-03 6.64D-03. 62 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 6.06D-07 8.41D-05. 13 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 5.52D-11 9.88D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 1.29D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.247 -3.244 170.865 1.284 -2.218 67.454 471.118 -7.733 411.780 -10.300 -4.782 116.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.800S 2018-02-22T19:48:54.000+01:00 -88.16098 -18.86667 -18.83388 -18.82452 -18.79435 -18.79266 -14.20622 -9.99963 -9.97801 -9.97237 -9.96908 -9.95343 -9.93843 -9.93355 -9.90009 -7.75899 -5.78425 -5.77722 -5.76721 -1.10253 -1.01804 -1.00078 -0.94582 -0.85870 -0.82337 -0.76063 -0.72851 -0.69213 -0.67543 -0.64347 -0.60181 -0.57301 -0.53434 -0.50445 -0.48518 -0.47810 -0.46420 -0.45305 -0.43768 -0.43640 -0.42853 -0.41499 -0.40565 -0.39964 -0.38556 -0.37650 -0.36169 -0.35991 -0.34425 -0.33955 -0.31772 -0.29907 -0.28862 -0.27514 -0.26228 -0.25701 -0.25177 -0.23622 -0.23067 -0.21613 -0.13554 -0.12907 -0.07328 -0.05507 -0.04487 -0.00883 0.02986 0.03662 0.05980 0.07351 0.07885 0.10133 0.12204 0.12393 0.14467 0.15088 0.15429 0.15503 0.16657 0.17467 0.18862 0.20837 0.21141 0.21999 0.23815 0.23934 0.26323 0.26510 0.27887 0.28323 0.30091 0.30946 0.31700 0.32093 0.34284 0.35428 0.36917 0.37395 0.37699 0.38335 0.38572 0.40183 0.42317 0.42686 0.42795 0.44687 0.47886 0.49412 0.50712 0.52920 0.53444 0.55335 0.55656 0.57176 0.58681 0.59934 0.60585 0.62544 0.64606 0.66463 0.67615 0.69967 0.71398 0.74085 0.74373 0.74539 0.75952 0.78033 0.79976 0.81026 0.83023 0.86496 0.86883 0.87789 0.89488 0.91692 0.93140 0.99741 1.02526 1.03399 1.05196 1.07271 1.08018 1.08832 1.09481 1.11458 1.16010 1.19495 1.29507 1.31064 1.32769 1.40161 1.40802 1.49259 1.57629 1.73671 1.78412 5.05467 5.09295 5.14628 7.36554 22.24472 22.49031 22.52415 22.59045 22.62432 22.66493 22.68600 22.76942 31.35014 41.31871 41.35181 41.46010 41.52701 41.56477 191.60402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C H H H H H H H H H 0.442591 -0.284591 -0.224553 -0.205508 -0.330212 -0.342836 0.016807 0.405702 0.228610 -0.278133 0.487688 -0.506895 -0.507863 -0.778163 -0.527607 0.284104 0.303096 0.222015 0.253034 0.252757 0.233936 0.234129 0.251354 0.370539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O O N C C C C C C C C 0.442591 -0.284591 -0.224553 -0.205508 -0.330212 0.027703 0.016807 0.405702 0.228610 0.005971 0.487688 -0.506895 -0.204768 -0.050356 0.191811 0.00000 1.79309541e+00 8.74594249e-01 2.36267330e-01 2.18247109e+02 -3.24402562e+00 1.70865500e+02 1.28368786e+00 -2.21794354e+00 6.74538757e+01 -6.5171 -0.0004 0.0015 0.0018 1.7991 8.4270 34.3764 38.4971 61.6227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3652 38.4561 61.6193 77.4103 105.6619 134.4048 154.8627 160.7959 198.6343 217.9399 225.2688 242.6175 278.3550 293.9650 331.9925 344.4964 353.7598 369.6395 436.8995 449.8702 461.8265 521.4059 548.1031 588.3590 596.5931 683.2789 705.3880 713.9183 734.0617 739.7894 784.0562 891.2123 901.9111 920.9845 1001.3678 1020.1160 1041.8999 1075.3223 1113.8228 1157.4641 1188.5665 1198.5359 1218.4537 1242.9982 1260.3070 1332.5272 1375.9263 1406.8047 1410.1593 1434.0344 1454.7133 1466.0260 1466.7700 1470.9130 1480.5043 1565.2539 1605.8139 2974.3723 2996.3182 3068.6654 3079.7302 3099.3609 3139.2128 3167.0190 3186.4261 3448.7146 11.8749 6.0922 5.7950 4.3838 6.1723 5.4290 3.2109 4.2082 1.9668 2.6285 1.0915 2.3506 3.0204 3.3683 3.0965 4.2807 7.0412 5.6953 8.0454 3.3379 7.3447 6.8819 10.7398 5.9945 4.3201 7.4949 14.0273 10.3024 8.0553 3.1826 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