Gaussian 09 GINC-KIMIK2151 CBGUSER 000151815 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13563.inp" -scrdir="/scratch/" chk=000151815.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151815 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 24 10 4 6 11 12 5 9 7 13 14 8 15 16 10 17 18 19 20 21 22 23 1.3564 0.9809 1.2241 1.5113 1.5307 1.0962 1.0982 1.5128 1.3432 1.5267 1.0972 1.0987 1.5214 1.0965 1.0958 1.5093 1.0953 1.096 1.0947 1.0947 1.0945 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 4 4 4 6 6 11 3 3 5 4 4 4 7 7 13 3 3 3 8 8 15 5 5 5 10 10 17 6 6 6 19 19 20 4 4 22 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 24 6 11 12 11 12 12 5 9 9 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 23 2 7 7 111.9144 113.0675 109.5657 110.0366 110.0475 108.4448 105.3904 117.9422 120.8192 121.1183 114.3455 108.9372 109.7989 109.7342 108.6214 104.9884 111.3085 109.9997 110.5385 109.3071 108.3973 107.1823 112.4575 110.523 109.7639 107.0499 108.0384 108.8947 110.9997 111.0115 110.2472 108.336 108.0797 108.0604 121.4704 121.4175 117.1121 123.3601 112.6055 124.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 24 24 6 6 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 3 9 9 9 3 3 5 5 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 17 17 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 2 7 5 9 5 9 5 9 8 15 16 8 15 16 8 15 16 7 13 14 7 13 14 22 23 22 23 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 -0.0823 -179.8634 -67.028 116.916 56.1183 -119.9377 171.549 -4.5069 179.0782 -59.614 58.5548 56.199 177.5068 -64.3244 -58.6051 62.7027 -179.1286 -59.2574 63.9085 178.3723 116.7862 -120.0479 -5.5841 -2.1596 177.9663 -178.0895 2.0364 -177.8758 62.5535 -57.5739 59.3898 -60.1809 179.6917 -54.8662 -174.4369 65.4357 -60.3066 60.2514 179.9641 177.9821 -61.4599 58.2528 61.4692 -177.9729 -58.2601 176.0308 -3.7485 -62.3981 117.8226 54.7377 -125.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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= 3916 NPrTT= 19558 LenC2= 3693 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.59D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00358 0.00427 0.00491 0.00622 0.00650 0.01670 0.02262 0.02766 0.03303 0.03619 0.03707 0.03964 0.04143 0.04658 0.04895 0.05144 0.05435 0.05486 0.05551 0.05607 0.08205 0.09171 0.09486 0.09639 0.12157 0.12779 0.12948 0.13193 0.14467 0.15993 0.16000 0.16001 0.16006 0.16420 0.21346 0.21818 0.22177 0.22424 0.23559 0.25040 0.25144 0.25836 0.28884 0.29672 0.30802 0.31078 0.31289 0.32449 0.33821 0.33911 0.34042 0.34063 0.34096 0.34143 0.34224 0.34276 0.34329 0.34356 0.34484 0.35407 0.35438 0.43318 0.51473 0.58783 0.93566 RFO step: Lambda=-1.19752265D-07. 1 2 3 0.00260608 0.00000312 0.00000000 0.00000233 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65710 1.88201 2.36210 2.88251 2.93638 2.09992 2.09211 2.88293 2.57042 2.92241 2.09282 2.08704 2.91725 2.09274 2.09394 2.86434 2.09209 2.09103 2.09128 2.09054 2.08854 2.07239 2.07251 1.90373 1.99436 1.92162 1.90590 1.88661 1.89823 1.85162 2.05706 2.11745 2.10859 1.97203 1.92607 1.91614 1.89213 1.90324 1.85002 1.95618 1.90171 1.91942 1.91897 1.90758 1.85738 1.96443 1.94663 1.93765 1.87469 1.88988 1.84516 1.93778 1.93823 1.94382 1.87804 1.88155 1.88168 2.12282 2.12462 2.03573 2.12506 1.93482 2.22330 -0.00042 3.13735 -1.03659 2.09144 1.09019 -2.06496 3.11652 -0.03864 -3.11876 -0.99092 1.03870 1.01854 -3.13681 -1.10719 -0.98449 1.14334 -3.11022 -1.03389 1.08767 3.12063 2.12120 -2.04043 -0.00747 -0.00062 -3.13659 3.12701 -0.00896 -3.13614 1.03849 -1.01441 1.00645 -1.10210 3.12818 -1.00024 -3.10879 1.12148 -1.04477 1.04402 3.14145 3.12048 -1.07391 1.02352 1.08772 -3.10667 -1.00924 3.07355 -0.07213 -1.06032 2.07718 0.92489 -2.22080 -0.00008 0.00004 0.00026 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00005 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00017 0.00008 0.00004 0.00013 -0.00007 0.00013 0.00005 0.00009 0.00001 0.00007 0.00007 0.00005 0.00006 0.00009 0.00005 0.00019 0.00004 0.00002 0.00007 0.00006 0.00007 0.00007 0.00006 0.00008 0.00033 -0.00019 -0.00016 0.00005 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00005 -0.00003 0.00005 0.00000 0.00009 -0.00005 -0.00003 -0.00007 -0.00003 0.00003 0.00012 -0.00003 0.00001 -0.00011 -0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00012 0.00017 -0.00005 -0.00015 0.00190 0.00191 0.00205 0.00207 0.00180 0.00181 0.00011 0.00007 0.00004 0.00009 0.00006 0.00002 0.00012 0.00009 0.00006 0.00120 0.00119 0.00111 0.00119 0.00117 0.00110 -0.00041 -0.00018 -0.00039 -0.00016 -0.00065 -0.00061 -0.00057 -0.00062 -0.00058 -0.00054 -0.00060 -0.00056 -0.00052 0.00039 0.00039 0.00040 0.00040 0.00040 0.00040 0.00052 0.00052 0.00053 -0.00075 -0.00085 -0.00075 -0.00086 -0.00089 -0.00100 -0.00030 -0.00001 0.00017 0.00001 -0.00010 0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00002 0.00002 0.00007 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00013 -0.00001 0.00001 0.00012 -0.00001 -0.00007 0.00001 0.00007 0.00001 -0.00003 0.00002 -0.00007 -0.00001 0.00009 0.00001 0.00005 0.00005 -0.00002 0.00002 -0.00012 -0.00010 0.00002 0.00019 -0.00013 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00012 0.00005 -0.00018 -0.00014 -0.00016 0.00081 0.00083 0.00075 0.00076 0.00066 0.00067 -0.00034 -0.00031 -0.00041 -0.00019 -0.00017 -0.00026 -0.00025 -0.00023 -0.00032 0.00022 0.00011 0.00020 0.00020 0.00009 0.00019 0.00011 -0.00048 0.00012 -0.00046 -0.00034 -0.00011 -0.00030 -0.00026 -0.00003 -0.00021 -0.00031 -0.00008 -0.00027 0.00044 0.00039 0.00041 0.00038 0.00034 0.00035 0.00052 0.00048 0.00049 -0.00144 -0.00146 -0.00158 -0.00160 -0.00161 -0.00162 -0.00013 0.00007 0.00021 0.00014 -0.00017 0.00015 0.00006 0.00004 0.00003 0.00003 0.00006 0.00004 0.00010 0.00010 0.00007 0.00026 0.00009 0.00000 0.00006 0.00004 0.00005 0.00006 0.00004 0.00009 0.00035 -0.00032 -0.00017 0.00006 0.00011 -0.00005 -0.00006 0.00000 0.00006 0.00006 -0.00007 0.00001 -0.00009 0.00004 0.00005 0.00007 0.00004 0.00014 -0.00006 -0.00001 -0.00019 -0.00013 0.00004 0.00032 -0.00016 -0.00001 -0.00007 -0.00002 0.00004 -0.00004 -0.00004 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00007 -0.00001 -0.00019 -0.00030 0.00271 0.00274 0.00280 0.00282 0.00246 0.00248 -0.00023 -0.00024 -0.00037 -0.00010 -0.00011 -0.00024 -0.00013 -0.00014 -0.00026 0.00142 0.00129 0.00132 0.00139 0.00127 0.00129 -0.00030 -0.00065 -0.00027 -0.00063 -0.00099 -0.00072 -0.00086 -0.00087 -0.00060 -0.00075 -0.00091 -0.00064 -0.00079 0.00083 0.00079 0.00080 0.00078 0.00073 0.00075 0.00105 0.00100 0.00102 -0.00219 -0.00231 -0.00233 -0.00245 -0.00250 -0.00262 2.65697 1.88208 2.36232 2.88265 2.93621 2.10007 2.09217 2.88297 2.57045 2.92244 2.09288 2.08708 2.91735 2.09285 2.09401 2.86460 2.09218 2.09103 2.09134 2.09059 2.08858 2.07245 2.07255 1.90383 1.99471 1.92130 1.90573 1.88666 1.89834 1.85156 2.05700 2.11745 2.10865 1.97209 1.92600 1.91615 1.89204 1.90328 1.85007 1.95625 1.90175 1.91956 1.91891 1.90757 1.85719 1.96430 1.94667 1.93797 1.87453 1.88988 1.84509 1.93777 1.93827 1.94379 1.87799 1.88160 1.88170 2.12281 2.12463 2.03573 2.12514 1.93475 2.22329 -0.00061 3.13704 -1.03388 2.09418 1.09299 -2.06214 3.11897 -0.03615 -3.11899 -0.99116 1.03833 1.01844 -3.13692 -1.10742 -0.98462 1.14321 -3.11049 -1.03247 1.08897 3.12195 2.12259 -2.03916 -0.00618 -0.00092 -3.13724 3.12674 -0.00958 -3.13713 1.03778 -1.01528 1.00558 -1.10270 3.12743 -1.00115 -3.10944 1.12070 -1.04394 1.04481 -3.14093 3.12126 -1.07318 1.02427 1.08877 -3.10566 -1.00822 3.07137 -0.07444 -1.06266 2.07472 0.92239 -2.22342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000028 0.009402 0.002606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895485e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 24 10 4 6 11 12 5 9 7 13 14 8 15 16 10 17 18 19 20 21 22 23 1.4061 0.9959 1.25 1.5254 1.5539 1.1112 1.1071 1.5256 1.3602 1.5465 1.1075 1.1044 1.5437 1.1074 1.1081 1.5157 1.1071 1.1065 1.1067 1.1063 1.1052 1.0967 1.0967 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 4 4 4 6 6 11 3 3 5 4 4 4 7 7 13 3 3 3 8 8 15 5 5 5 10 10 17 6 6 6 19 19 20 4 4 22 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 24 6 11 12 11 12 12 5 9 9 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 23 2 7 7 109.076 114.2683 110.1005 109.1998 108.0947 108.7607 106.0897 117.8609 121.321 120.8135 112.9893 110.3557 109.7867 108.4111 109.0475 105.9981 112.081 108.9598 109.9748 109.949 109.2963 106.4201 112.5538 111.5336 111.0191 107.4119 108.2824 105.7201 111.0269 111.0526 111.3729 107.6036 107.805 107.8125 121.6285 121.7319 116.6389 121.7571 110.8568 127.3857 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 24 24 6 6 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 3 9 9 9 3 3 5 5 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 17 17 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 2 7 5 9 5 9 5 9 8 15 16 8 15 16 8 15 16 7 13 14 7 13 14 22 23 22 23 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 -0.0243 179.7566 -59.3925 119.8304 62.4634 -118.3137 178.5634 -2.2137 -178.6916 -56.7755 59.5131 58.3582 -179.7257 -63.437 -56.4073 65.5088 -178.2026 -59.2374 62.319 178.7989 121.5356 -116.908 -0.4281 -0.0357 -179.7132 179.1644 -0.5131 -179.6875 59.5013 -58.1217 57.6655 -63.1458 179.2313 -57.3095 -178.1208 64.2562 -59.8608 59.8182 -180.0079 178.7904 -61.5306 58.6433 62.322 -177.999 -57.8251 176.1017 -4.1327 -60.7521 119.0135 52.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272572 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85944 0.95185 0.86617 1.04632 1.22510 1.20792 0.23450 0.45540 0.41531 1.13248 0.85921 0.97496 0.84007 1.26482 1.06162 1.07276 0.41021 0.37679 0.22573 1.17423 0.81414 0.72391 0.68152 0.90609 0.89888 0.88825 0.15505 0.16454 0.15257 1.17447 0.81400 0.76077 0.33324 0.86407 0.93213 0.76041 -0.19675 -0.16425 0.07945 1.17421 0.81418 0.72204 0.68224 0.87454 0.92835 0.89615 0.09865 0.24347 0.14238 1.17426 0.81428 0.72752 0.58748 0.90402 0.88423 0.88661 0.16476 0.09992 0.13997 1.17420 0.81418 0.72993 0.61740 0.85936 0.93048 0.91854 0.10591 0.19346 0.16276 1.17422 0.81434 0.72675 0.67051 0.90735 0.89909 0.91679 0.19166 0.17619 0.21236 1.17439 0.81415 0.74815 0.63042 0.91109 0.93230 0.79797 0.32596 0.14989 0.32569 1.17460 0.81397 0.81045 0.19936 0.88572 0.73597 0.83677 0.12822 0.16063 0.08761 0.51860 0.27779 0.51723 0.26929 0.51448 0.25068 0.51449 0.25049 0.51795 0.25802 0.52062 0.27089 0.51245 0.23497 0.51032 0.22327 0.51554 0.27479 0.51547 0.27071 0.51564 0.26191 0.51926 0.25006 0.51928 0.24803 0.47775 0.14229 -0.2247 -0.9503 1.3741 1.6857 -55.8385 -60.5935 -67.5688 -2.1594 3.7480 1.0132 5.4951 0.7401 -6.2352 -2.1594 3.7480 1.0132 68.4701 7.2677 -1.6275 17.8189 -13.1306 16.4142 -5.5583 0.9231 -3.0953 -0.8394 -1758.3075 -649.2642 -237.5704 -142.4998 52.9402 -37.7582 -0.8420 4.9317 2.4638 -431.3052 -429.7976 -154.3688 13.8263 -4.6897 2.6448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321541 0.000000 5.421732 5.234241 0.000000 4.967037 4.416983 1.525360 0.000000 3.784202 2.901928 2.613256 1.525579 0.000000 5.865094 5.394678 1.553865 2.586421 3.187015 0.000000 2.406685 2.482071 3.156058 2.561609 1.546474 3.814281 0.000000 6.786009 6.637764 2.569263 3.947308 4.626489 1.543743 4.969850 0.000000 5.953374 5.301955 2.516744 1.360210 2.510676 3.638348 3.622060 4.916959 0.000000 1.406077 1.249971 4.568958 3.909226 2.546999 4.943995 1.515746 6.080117 4.891052 0.000000 4.883098 5.168570 1.111230 2.174076 2.910694 2.172996 2.867066 2.779159 3.228653 4.290442 0.000000 6.413701 6.279025 1.107097 2.159422 3.536101 2.178693 4.139541 2.772577 2.599484 5.600312 1.772681 0.000000 4.080085 2.790050 2.911922 2.174693 1.107474 2.904142 2.167930 4.364567 3.215601 2.762023 3.330110 3.899501 0.000000 4.049078 2.837876 3.539042 2.165145 1.104416 4.173692 2.173961 5.658866 2.599422 2.768081 3.897788 4.321216 1.766472 0.000000 6.592140 5.769695 2.181536 2.808796 3.475829 1.107433 4.454183 2.185434 3.576613 5.516258 3.086654 2.537172 3.059263 4.282305 0.000000 5.133479 4.566228 2.195146 2.845866 2.871545 1.108068 3.329877 2.177495 4.079832 4.205724 2.530524 3.098826 2.331411 3.888760 1.774253 0.000000 2.645266 3.148204 2.854043 2.839104 2.207728 3.338984 1.107089 4.239140 4.079489 2.127773 2.300778 3.868503 2.547358 3.106525 4.186981 2.820525 0.000000 2.598927 3.198012 3.477547 2.820382 2.200803 4.477542 1.106524 5.551802 3.603950 2.138730 3.048026 4.278623 3.098391 2.554887 5.141250 4.193259 1.764611 0.000000 6.387955 6.608048 2.832319 4.267151 4.826601 2.198591 4.819278 1.106659 5.339604 5.898154 2.585619 3.127182 4.677877 5.913401 3.110782 2.545454 3.918770 5.320971 0.000000 7.624768 7.501998 2.832209 4.253879 5.220428 2.198619 5.669179 1.106267 4.976519 6.907692 3.145772 2.580550 5.088216 6.191161 2.550016 3.105067 5.007059 6.112508 1.785783 0.000000 7.330111 7.025000 3.535616 4.777909 5.281069 2.201861 5.665354 1.105206 5.763668 6.604014 3.794920 3.793314 4.809334 6.292532 2.535848 2.520946 4.926075 6.373386 1.787222 1.786990 0.000000 6.886850 6.366898 2.753122 2.148802 3.523657 3.901439 4.540137 4.950692 1.096661 5.893993 3.500979 2.366243 4.157768 3.695509 3.769919 4.584862 4.843820 4.442148 5.423655 4.764102 5.839156 0.000000 6.048222 5.191378 3.528693 2.149922 2.744593 4.555839 3.894466 5.922567 1.096725 4.940948 4.170837 3.695605 3.479929 2.363413 4.412592 4.843984 4.590860 3.808534 6.347859 6.036236 6.714824 1.866548 0.000000 0.995916 2.392541 6.318151 5.807425 4.509817 6.648345 3.273672 7.578909 6.770493 1.970843 5.827303 7.337082 4.674968 4.650694 7.324448 5.830393 3.550542 3.523653 7.197111 8.467294 8.036725 7.746385 6.777531 0.000000 1.7615985 0.5989209 0.5041468 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= 127 127 127 127 127 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3687 LenP2D= 12842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.769300062989 -462.782584312238 -0.013284249250 -462.976502191203 -0.193917878965 -462.230616835708 0.745885355495 -463.004459551992 -0.773842716284 -463.080851110986 -0.076391558994 -463.081603800594 -0.000752689608 -463.081717869704 -0.000114069109 -463.081731513133 -0.000013643429 -463.081733542325 -0.000002029192 -463.081769280925 -0.000035738600 -463.081769389089 -0.000000108164 -463.081769368543 0.000000020546 -463.081769420488 -0.000000051945 -463.081769426341 -0.000000005852 -463.081769426578 -0.000000000237 -463.081769426607 -0.000000000029 -463.081769426599 0.000000000008 -463.081769427 18 4.613411027633e+02 -2.123619390413e+03 6.775609610454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35228230. IVT= 70054 IEndB= 70054 NGot= 2818572288 MDV= 2784417339 LenX= 2784417339 LenY= 2784400514 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84184218e-02 -3.73873434e-01 5.40614873e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006872703 -0.011627069 0.028737492 0.017850611 0.005758176 -0.041376585 -0.000354092 0.006015941 -0.003221947 0.005501042 -0.007700407 0.010437693 -0.001906425 0.005440149 -0.009843201 0.000207570 -0.004041365 0.001045443 0.000535791 -0.001940642 0.002173240 -0.003198786 -0.003963540 -0.002419763 -0.001947992 0.010699090 -0.001008393 -0.028075250 0.008520996 0.009527681 0.003883005 -0.007280165 0.004765800 -0.004339884 0.003733387 0.002040440 0.001591362 -0.005649629 -0.005063554 0.001302061 0.003843168 -0.000995827 -0.001276446 0.005083116 -0.004589957 0.006556947 -0.001312528 -0.004638571 -0.002653630 -0.004934555 0.006792399 -0.000733892 -0.000004463 0.007973675 0.002568748 -0.004444989 0.005409399 -0.006062216 0.001828241 0.003938638 -0.003602567 -0.005688788 -0.003721568 -0.006903160 0.002991338 0.002443076 0.003993673 0.006749205 -0.002557725 0.010190827 -0.002074665 -0.005847884 0.041376585 0.008725289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.088502487662 -463.088520645595 -0.000018157933 -463.088520343787 0.000000301808 -463.088520690543 -0.000000346756 -463.088520695384 -0.000000004842 -463.088520696210 -0.000000000826 -463.088520696388 -0.000000000178 -463.088520696395 -0.000000000006 -463.088520696 8 4.607457010572e+02 -2.111485694661e+03 6.718621559137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35228230. IVT= 70054 IEndB= 70054 NGot= 2818572288 MDV= 2784417339 LenX= 2784417339 LenY= 2784400514 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= 8256 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 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 -18.812452 -18.770940 -10.041505 -9.921781 -9.912287 -9.903041 -9.897440 -9.896060 -9.884877 -9.884872 -1.018738 -0.939062 -0.751801 -0.711666 -0.681880 -0.613494 -0.606974 -0.538308 -0.531575 -0.474329 -0.446233 -0.438534 -0.417024 -0.409507 -0.402603 -0.379230 -0.367498 -0.356466 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5.178161 57.407126 57.404628 57.409145 57.401638 57.388375 57.372077 57.395729 57.395094 105.854658 105.843066 4.607457010572D+02 PT737.700S Sat Sep 2 14:38:17 2017 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.394281 -0.218653 -0.559194 0.642463 -0.576210 -0.383056 -0.506216 -0.689255 -0.810001 0.166678 0.203607 0.213480 0.234836 0.235020 0.224025 0.208489 0.252579 0.266405 0.209674 0.213821 0.222446 0.230684 0.232695 0.379962 0.00000 -9.90304 -9.89744 -9.89606 -9.88488 -9.88487 -1.01874 -0.93906 -0.75180 -0.71167 -0.68188 -0.61349 -0.60697 -0.53831 -0.53158 -0.47433 -0.44623 -0.43853 -0.41702 -0.40951 -0.40260 -0.37923 -0.36750 -0.35647 -0.35114 -0.33750 -0.33004 -0.31862 -0.30602 -0.29818 -0.28434 -0.28324 -0.27889 -0.23710 -0.21571 -0.05440 -0.01959 0.03700 0.07222 0.08903 0.10596 0.10988 0.12687 0.13065 0.13448 0.14371 0.14542 0.15549 0.16594 0.17040 0.18039 0.18567 0.18984 0.20157 0.21255 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85936 0.95515 0.89015 1.04482 1.21057 1.18584 0.26141 0.45676 0.42065 1.13255 0.85916 0.97818 0.85333 1.24153 1.07175 1.06056 0.40769 0.38738 0.23859 1.17428 0.81417 0.72211 0.69546 0.90030 0.88720 0.88144 0.16402 0.15530 0.15678 1.17450 0.81404 0.76060 0.35137 0.85654 0.92323 0.75798 -0.18996 -0.17033 0.08523 1.17425 0.81420 0.72075 0.70151 0.86917 0.92039 0.88972 0.10452 0.23127 0.14662 1.17431 0.81430 0.72569 0.60703 0.89598 0.87241 0.87985 0.15599 0.09483 0.14649 1.17424 0.81419 0.72762 0.63672 0.85406 0.92260 0.91212 0.10068 0.18823 0.16650 1.17426 0.81437 0.72490 0.68633 0.89729 0.89215 0.91078 0.18991 0.18077 0.21421 1.17442 0.81419 0.74743 0.64286 0.90388 0.92407 0.79280 0.31427 0.14962 0.32543 1.17473 0.81395 0.81205 0.24000 0.86770 0.72183 0.81950 0.12570 0.16247 0.07808 0.51241 0.28934 0.51326 0.27781 0.51005 0.25737 0.51217 0.25545 0.51345 0.26858 0.51567 0.28258 0.50688 0.23634 0.50547 0.22468 0.51065 0.28179 0.51076 0.27666 0.51094 0.26814 0.51397 0.26051 0.51390 0.25946 0.47328 0.15019 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.417096 -0.230728 -0.551051 0.636786 -0.572390 -0.366882 -0.496969 -0.684969 -0.788973 0.184014 0.198256 0.208927 0.232584 0.232375 0.217979 0.201752 0.256783 0.269844 0.207556 0.212585 0.220922 0.225517 0.226642 0.376536 0.00000 -2.39677548e-01 -3.20823184e-01 5.03567533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6092 -0.8155 1.2799 1.6353 -57.5328 -60.4580 -67.8832 -1.8011 3.3607 0.8739 4.4252 1.5000 -5.9252 -1.8011 3.3607 0.8739 59.2109 8.1943 -0.1792 17.0026 -13.2484 15.4957 -5.8987 1.1596 -3.4945 -0.3409 -1778.3406 -689.9088 -242.9981 -128.0549 56.4913 -25.7228 -4.0645 20.7424 -1.6038 -428.9335 -432.0086 -164.2864 14.0196 -1.6380 8.3009 0 -463.0885207 6.423E-9 5.186E-5 3.2900467,1.1152252,-4.4052719,-1.3391105,2.4985703,0.6497455 C01 [X(C8H14O2)] -0.2396775 -0.3208232 0.5035675 @ -0.000077991 0.000063633 -0.000026849 0.000077767 0.000038900 -0.000236291 -0.000033426 -0.000025328 -0.000047835 0.000017636 0.000016753 0.000022404 -0.000002723 0.000029787 -0.000049593 0.000012003 -0.000004505 0.000053556 -0.000055955 0.000059566 0.000011504 -0.000005636 -0.000006375 -0.000018209 -0.000006331 -0.000009495 -0.000018167 0.000008504 -0.000101741 0.000282351 0.000020155 -0.000020320 0.000025363 -0.000009360 0.000015612 -0.000004354 0.000005442 -0.000015599 0.000002482 0.000007664 0.000005967 0.000015559 -0.000003543 0.000012711 -0.000031002 0.000012510 -0.000001362 -0.000023340 -0.000004290 -0.000027639 0.000013387 0.000007040 -0.000029360 0.000028939 0.000005937 -0.000003094 0.000012384 -0.000011567 0.000005105 -0.000000579 0.000004659 -0.000004060 -0.000020861 -0.000015289 0.000003002 0.000011332 0.000011503 0.000010016 0.000009731 0.000035293 -0.000012172 -0.000011913 128.08440000000002 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000151815 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21520.inp" -scrdir="/scratch/" chk=000151815-Freq.chk nprocshared=12 mem=21GB #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 000151815 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000052 0.174050 0.029970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.740192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.7893188644 128 296 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321540 0.000000 5.421732 5.234240 0.000000 4.967037 4.416983 1.525359 0.000000 3.784201 2.901928 2.613256 1.525580 0.000000 5.865095 5.394678 1.553865 2.586421 3.187015 0.000000 2.406685 2.482071 3.156058 2.561609 1.546474 3.814281 0.000000 6.786009 6.637764 2.569263 3.947308 4.626489 1.543743 4.969850 0.000000 5.953375 5.301955 2.516744 1.360210 2.510676 3.638348 3.622060 4.916960 0.000000 1.406077 1.249971 4.568957 3.909227 2.546999 4.943995 1.515746 6.080117 4.891052 0.000000 4.883098 5.168570 1.111230 2.174076 2.910694 2.172997 2.867066 2.779160 3.228654 4.290442 0.000000 6.413701 6.279025 1.107098 2.159422 3.536102 2.178693 4.139541 2.772578 2.599485 5.600313 1.772682 0.000000 4.080085 2.790049 2.911922 2.174693 1.107473 2.904143 2.167930 4.364567 3.215601 2.762022 3.330110 3.899501 0.000000 4.049078 2.837876 3.539041 2.165145 1.104415 4.173691 2.173960 5.658866 2.599422 2.768080 3.897789 4.321216 1.766471 0.000000 6.592140 5.769694 2.181536 2.808796 3.475829 1.107433 4.454183 2.185433 3.576614 5.516258 3.086654 2.537173 3.059263 4.282304 0.000000 5.133479 4.566228 2.195145 2.845865 2.871545 1.108068 3.329877 2.177496 4.079832 4.205724 2.530525 3.098827 2.331410 3.888760 1.774253 0.000000 2.645267 3.148203 2.854043 2.839105 2.207728 3.338983 1.107089 4.239140 4.079490 2.127773 2.300778 3.868503 2.547358 3.106525 4.186980 2.820524 0.000000 2.598926 3.198012 3.477547 2.820383 2.200803 4.477542 1.106524 5.551803 3.603951 2.138730 3.048026 4.278624 3.098392 2.554888 5.141250 4.193259 1.764611 0.000000 6.387955 6.608048 2.832320 4.267151 4.826602 2.198591 4.819278 1.106659 5.339605 5.898154 2.585619 3.127182 4.677877 5.913401 3.110782 2.545454 3.918770 5.320971 0.000000 7.624767 7.501997 2.832209 4.253878 5.220428 2.198619 5.669179 1.106266 4.976519 6.907692 3.145772 2.580550 5.088215 6.191160 2.550016 3.105067 5.007058 6.112508 1.785783 0.000000 7.330111 7.025000 3.535616 4.777909 5.281069 2.201861 5.665354 1.105206 5.763668 6.604013 3.794920 3.793315 4.809334 6.292532 2.535848 2.520946 4.926075 6.373386 1.787222 1.786990 0.000000 6.886850 6.366898 2.753122 2.148802 3.523657 3.901439 4.540137 4.950692 1.096661 5.893993 3.500979 2.366243 4.157767 3.695509 3.769919 4.584861 4.843821 4.442148 5.423655 4.764102 5.839156 0.000000 6.048222 5.191379 3.528693 2.149922 2.744593 4.555839 3.894466 5.922567 1.096725 4.940948 4.170838 3.695605 3.479928 2.363414 4.412592 4.843984 4.590860 3.808535 6.347859 6.036235 6.714824 1.866548 0.000000 0.995916 2.392541 6.318151 5.807425 4.509817 6.648345 3.273673 7.578910 6.770493 1.970843 5.827303 7.337083 4.674968 4.650694 7.324447 5.830394 3.550542 3.523653 7.197112 8.467293 8.036725 7.746385 6.777531 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,6,3,5,7,4,10,1,2/CRV:2.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s4;s1s2s7;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7615985 0.5989209 0.5041468 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3687 LenP2D= 12842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.789954983522 -462.782229580060 0.007725403462 -462.972876632135 -0.190647052076 -462.267080505524 0.705796126611 -463.023196416807 -0.756115911282 -463.086343132405 -0.063146715599 -463.087986449613 -0.001643317208 -463.088475245524 -0.000488795911 -463.088485151914 -0.000009906390 -463.088487318385 -0.000002166471 -463.088525517496 -0.000038199111 -463.088525676409 -0.000000158913 -463.088525637441 0.000000038968 -463.088525709001 -0.000000071561 -463.088525716414 -0.000000007412 -463.088525716927 -0.000000000513 -463.088525716960 -0.000000000034 -463.088525716975 -0.000000000015 -463.088525717 18 4.607456784450e+02 -2.111485672085e+03 6.718621490582e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35228446. IVT= 70270 IEndB= 70270 NGot= 2818572288 MDV= 2784417123 LenX= 2784417123 LenY= 2784400298 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= 8256 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165208. 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= 8256 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= 4.63D-15 1.33D-09 XBig12= 1.22D+02 7.50D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 3.66D+01 1.93D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 8.61D-02 3.91D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.77D-05 7.00D-04. 30 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 1.31D-09 3.95D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 6.43D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.481 6.602 99.709 -3.801 1.957 76.447 139.318 17.572 166.878 -10.027 9.020 144.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551S Sat Sep 2 14:39:13 2017 -18.81245 -18.77094 -10.04151 -9.92178 -9.91229 -9.90304 -9.89744 -9.89606 -9.88488 -9.88487 -1.01874 -0.93906 -0.75180 -0.71167 -0.68188 -0.61349 -0.60697 -0.53831 -0.53157 -0.47433 -0.44623 -0.43853 -0.41702 -0.40951 -0.40260 -0.37923 -0.36750 -0.35647 -0.35114 -0.33750 -0.33004 -0.31861 -0.30602 -0.29818 -0.28434 -0.28324 -0.27889 -0.23710 -0.21571 -0.05440 -0.01960 0.03700 0.07222 0.08903 0.10596 0.10988 0.12687 0.13065 0.13448 0.14371 0.14542 0.15549 0.16594 0.17040 0.18039 0.18567 0.18984 0.20157 0.21255 0.21924 0.23497 0.24030 0.24398 0.26797 0.27082 0.27597 0.28640 0.30543 0.30583 0.32320 0.33946 0.34206 0.36783 0.37442 0.39529 0.40466 0.42203 0.42503 0.43501 0.44775 0.48825 0.49343 0.53203 0.53954 0.55512 0.58988 0.60020 0.61236 0.64686 0.66937 0.70351 0.70673 0.77652 0.80509 0.84194 0.87055 0.88712 0.90184 0.93741 0.96458 0.98171 1.00864 1.03646 1.04519 1.06602 1.07110 1.08987 1.11796 1.13305 1.19209 1.22080 1.22550 1.23409 1.27876 1.38742 1.44592 1.56101 1.67450 22.35797 22.43795 22.55247 22.59701 22.63797 22.66230 22.67996 22.70409 41.45016 41.51947 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.417096 -0.230727 -0.551058 0.636798 -0.572443 -0.366863 -0.496960 -0.684973 -0.788980 0.184009 0.198257 0.208928 0.232599 0.232386 0.217975 0.201751 0.256790 0.269845 0.207555 0.212586 0.220924 0.225518 0.226642 0.376536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.040560 -0.230727 -0.143873 0.636798 -0.107458 0.052863 0.029676 -0.043908 -0.336819 0.184009 0.00000 2.46993077e-01 -3.19640743e-01 -5.00785173e-01 1.01480905e+02 6.60164272e+00 9.97089554e+01 -3.80111205e+00 1.95749640e+00 7.64469053e+01 -13.9161 -0.0010 -0.0010 -0.0003 8.5016 9.8879 12.4666 33.5347 73.9038 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 11.5350 33.1403 73.8701 80.2685 109.5113 139.0193 191.1097 213.8803 238.8371 317.9386 382.4906 435.7581 477.0177 507.8037 558.9659 590.2925 640.2701 706.5453 744.4141 781.0294 819.5862 865.2969 882.8725 907.1962 950.7713 976.9519 1014.9874 1033.7446 1053.3968 1077.5322 1092.6725 1097.4402 1159.8928 1225.0296 1237.8987 1269.1380 1279.0007 1284.8412 1299.5342 1307.4755 1341.2997 1365.7320 1390.3844 1434.8623 1441.8554 1469.5405 1470.9391 1476.0365 1476.8073 1487.4951 1661.1184 1669.6124 2951.7073 2972.8858 2980.7657 2992.3155 3000.4141 3015.3650 3038.5883 3042.5184 3067.6997 3071.3173 3074.6668 3084.3212 3187.0129 3511.3526 9.5762 3.5591 1.6054 2.5200 2.7570 3.5022 2.6669 1.4403 2.3325 2.7257 3.9077 2.5507 2.5217 1.8198 3.7517 3.5251 1.3234 1.1318 1.1141 1.4151 2.9634 1.7705 1.7343 2.0945 1.3533 1.7245 1.9557 2.9689 2.6808 2.1757 1.6407 2.0908 1.2244 1.4169 1.4321 1.2433 1.3140 1.1374 1.6431 2.0537 1.4696 1.8084 1.2130 1.1529 1.0959 1.0883 1.0819 1.0436 1.0593 1.0899 5.2761 8.0966 1.0642 1.0358 1.0608 1.0627 1.0613 1.0944 1.1012 1.0966 1.1000 1.1011 1.0993 1.0628 1.1138 1.0639 0.0008 0.0023 0.0052 0.0096 0.0195 0.0399 0.0574 0.0388 0.0784 0.1623 0.3368 0.2854 0.3381 0.2765 0.6906 0.7237 0.3196 0.3329 0.3638 0.5086 1.1728 0.7810 0.7965 1.0156 0.7208 0.9698 1.1871 1.8693 1.7527 1.4884 1.1541 1.4836 0.9706 1.2528 1.2930 1.1799 1.2665 1.1062 1.6349 2.0685 1.5578 1.9874 1.3817 1.3985 1.3424 1.3847 1.3791 1.3396 1.3612 1.4208 8.5776 13.2980 5.4627 5.3936 5.5533 5.6065 5.6295 5.8625 5.9906 5.9808 6.0992 6.1197 6.1231 5.9567 6.6655 7.7289 0.9736 0.0138 0.0888 0.4433 0.6384 1.1190 0.0869 0.7360 1.3281 0.3090 4.5472 5.0935 20.2371 28.7676 6.6741 33.4416 129.3992 1.7932 5.6187 11.2049 7.7561 2.5826 3.7030 5.5353 67.1365 22.8931 17.1286 172.0876 0.5155 84.7625 7.1896 6.1041 1.4732 1.2389 3.3351 1.0748 0.7189 0.2966 47.6495 10.5940 1.8473 40.8615 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