Gaussian 09 GINC-KIMIK2030 CBGUSER 000243400 EM64L-G09RevD.01 20-Jan-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 151.5267 0 1 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31615.inp" -scrdir="/scratch/" chk=000243400.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 9 5 6 11 7 12 13 8 14 15 16 17 18 19 20 21 10 22 23 1.7662 1.4843 1.3689 1.2044 1.5296 1.5314 1.1135 1.5245 1.1119 1.108 1.524 1.1085 1.1127 1.0964 1.0976 1.0961 1.0961 1.0981 1.0955 1.5083 1.1114 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 16 16 17 6 6 6 19 19 20 2 2 3 1 1 1 9 9 22 2 4 4 4 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 10 10 10 9 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 23 22 23 23 118.1058 102.5064 108.3334 106.8051 115.0914 112.7191 110.6493 112.2048 108.8949 109.6669 109.8621 110.2093 105.7931 113.6645 109.1147 108.4737 110.248 109.6091 105.3859 111.1412 111.3118 112.0147 107.2878 107.3369 107.5125 111.1805 110.9573 112.0154 107.644 107.4827 107.349 123.4591 107.6427 128.8978 109.0682 109.4352 109.4731 110.7203 110.9725 107.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 6 11 3 10 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 -159.5948 78.3255 -40.8938 0.8875 -179.3241 86.578 -35.2647 -150.5937 -156.059 82.0983 -33.2307 -27.8739 -149.7166 94.9544 59.4677 -177.0427 -62.7222 -54.5527 68.9369 -176.7426 176.2348 -60.2756 54.0449 -177.2229 -57.6941 62.7129 -55.934 63.5949 -175.9981 60.2555 179.7844 -59.8086 -169.6737 -49.9051 70.0483 67.4567 -172.7747 -52.8213 -48.114 71.6546 -168.392 -175.7641 63.7611 -55.0845 4.0091 -116.4656 124.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3851 LenP2D= 13094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.11D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00375 0.00442 0.00468 0.00598 0.00650 0.02110 0.03435 0.03501 0.03946 0.04453 0.04786 0.04854 0.05016 0.05501 0.05560 0.05598 0.05638 0.07033 0.07149 0.07839 0.08486 0.08764 0.12058 0.12501 0.15828 0.15882 0.15999 0.16000 0.16011 0.16037 0.16081 0.16402 0.17124 0.19504 0.21832 0.22153 0.22903 0.23961 0.25040 0.25801 0.28656 0.29126 0.29908 0.29992 0.30625 0.32040 0.32265 0.32326 0.32413 0.32473 0.32698 0.32767 0.32887 0.33923 0.34004 0.34085 0.34128 0.34193 0.34358 0.34761 0.51457 0.95763 RFO step: Lambda=-1.93453074D-07. 1 2 3 0.00248784 0.00000407 0.00000000 0.00000871 0.00000791 0.00000791 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.51055 2.86827 2.63278 2.35335 2.90072 2.91369 2.09329 2.91483 2.08959 2.09448 2.91753 2.09528 2.09033 2.08767 2.08689 2.09016 2.08743 2.08752 2.08765 2.88665 2.07973 2.07853 2.04363 1.84051 1.90280 1.85579 2.01789 1.93452 1.90445 1.97482 1.90554 1.87621 1.91916 1.92051 1.86388 2.00636 1.87006 1.88843 1.91592 1.92202 1.85435 1.93825 1.93170 1.94141 1.88420 1.88184 1.88421 1.92645 1.93735 1.95208 1.88438 1.87770 1.88335 2.18345 1.86751 2.23223 1.96189 1.87370 1.87734 1.91880 1.92154 1.90914 -2.64251 1.46363 -0.58740 0.01612 -3.12558 1.18393 -0.95942 -2.97515 -2.99608 1.14375 -0.87198 -0.81738 -2.96074 1.30672 1.10432 -3.04464 -1.05178 -0.96471 1.16952 -3.12082 3.12432 -1.02463 0.96822 -3.13332 -1.04079 1.05384 -0.99754 1.09500 -3.09356 1.05083 -3.13982 -1.04519 -3.06237 -0.97364 1.13089 1.11151 -3.08295 -0.97842 -0.92422 1.16450 -3.01415 -3.07623 1.12083 -0.98364 0.06524 -2.02088 2.15784 -0.00006 -0.00009 -0.00006 -0.00012 -0.00001 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00010 -0.00007 -0.00012 -0.00025 -0.00012 0.00005 0.00005 0.00005 -0.00007 0.00009 -0.00007 0.00000 0.00007 -0.00002 -0.00009 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00001 0.00029 0.00023 -0.00015 0.00004 0.00014 -0.00015 -0.00010 0.00016 0.00051 -0.00042 0.00008 -0.00027 -0.00007 0.00027 0.00025 -0.00023 -0.00005 -0.00003 -0.00025 -0.00002 0.00004 0.00002 0.00006 -0.00010 0.00000 -0.00009 0.00005 0.00027 -0.00004 -0.00013 -0.00007 0.00012 0.00002 0.00001 0.00011 0.00002 0.00000 0.00009 0.00003 -0.00025 0.00040 0.00018 0.00035 0.00013 0.00035 -0.00099 -0.00157 -0.00153 -0.00093 -0.00151 -0.00147 -0.00109 -0.00166 -0.00162 -0.00015 0.00015 -0.00013 -0.00043 -0.00013 -0.00041 -0.00025 0.00005 -0.00023 -0.00150 -0.00142 -0.00138 -0.00068 -0.00059 -0.00055 -0.00088 -0.00079 -0.00076 0.00023 0.00016 0.00029 -0.00024 -0.00032 -0.00019 0.00011 0.00003 0.00016 -0.00035 -0.00051 -0.00026 -0.00013 -0.00029 -0.00004 -0.00032 -0.00036 -0.00011 -0.00002 -0.00019 0.00009 -0.00002 -0.00004 0.00000 0.00003 -0.00008 0.00004 -0.00006 0.00005 0.00007 0.00010 0.00008 0.00013 0.00001 0.00016 0.00000 0.00006 -0.00016 0.00021 -0.00007 0.00036 0.00013 -0.00036 -0.00022 -0.00013 -0.00016 0.00027 -0.00019 0.00015 0.00009 0.00008 0.00011 -0.00012 0.00034 -0.00024 -0.00018 -0.00002 -0.00004 -0.00011 0.00010 0.00009 -0.00002 0.00014 0.00024 -0.00032 -0.00007 -0.00003 0.00003 0.00011 -0.00015 0.00004 0.00004 0.00011 0.00005 -0.00006 -0.00005 -0.00009 -0.00168 -0.00193 -0.00183 -0.00063 -0.00089 -0.00099 -0.00053 -0.00069 -0.00085 -0.00039 -0.00055 -0.00135 -0.00090 -0.00106 -0.00065 -0.00008 -0.00030 -0.00096 -0.00039 -0.00060 -0.00038 0.00019 -0.00003 -0.00116 -0.00107 -0.00120 -0.00161 -0.00151 -0.00164 -0.00152 -0.00143 -0.00156 0.00121 0.00137 0.00136 0.00075 0.00092 0.00090 0.00092 0.00108 0.00107 -0.00183 -0.00196 -0.00177 -0.00210 -0.00223 -0.00204 -0.00022 -0.00042 -0.00024 -0.00027 -0.00031 0.00014 0.00003 0.00000 -0.00008 0.00012 -0.00014 0.00004 0.00001 0.00003 -0.00002 0.00008 0.00006 0.00010 0.00002 0.00012 0.00002 0.00007 0.00014 0.00044 -0.00022 0.00040 0.00028 -0.00052 -0.00033 0.00003 0.00035 -0.00015 -0.00012 -0.00012 0.00002 0.00036 0.00036 -0.00035 0.00029 -0.00027 -0.00043 -0.00003 -0.00001 -0.00009 0.00016 0.00000 -0.00002 0.00005 0.00029 -0.00005 -0.00011 -0.00016 -0.00004 0.00018 -0.00018 0.00000 0.00015 0.00013 0.00005 0.00002 -0.00002 -0.00035 -0.00128 -0.00175 -0.00147 -0.00050 -0.00054 -0.00198 -0.00210 -0.00222 -0.00178 -0.00190 -0.00202 -0.00244 -0.00256 -0.00268 -0.00081 0.00006 -0.00043 -0.00139 -0.00052 -0.00101 -0.00063 0.00024 -0.00025 -0.00266 -0.00248 -0.00257 -0.00228 -0.00210 -0.00219 -0.00240 -0.00222 -0.00231 0.00144 0.00153 0.00164 0.00051 0.00060 0.00071 0.00103 0.00112 0.00123 -0.00219 -0.00247 -0.00204 -0.00223 -0.00251 -0.00208 3.51033 2.86785 2.63255 2.35308 2.90041 2.91383 2.09331 2.91483 2.08951 2.09461 2.91739 2.09533 2.09034 2.08770 2.08688 2.09024 2.08749 2.08762 2.08767 2.88677 2.07974 2.07860 2.04376 1.84094 1.90258 1.85619 2.01817 1.93400 1.90413 1.97484 1.90589 1.87606 1.91904 1.92039 1.86390 2.00671 1.87042 1.88808 1.91621 1.92175 1.85392 1.93822 1.93170 1.94132 1.88436 1.88184 1.88419 1.92650 1.93764 1.95203 1.88427 1.87754 1.88330 2.18363 1.86733 2.23223 1.96204 1.87384 1.87739 1.91882 1.92151 1.90879 -2.64379 1.46187 -0.58888 0.01563 -3.12612 1.18195 -0.96152 -2.97737 -2.99786 1.14185 -0.87399 -0.81983 -2.96330 1.30404 1.10351 -3.04457 -1.05221 -0.96610 1.16900 -3.12183 3.12369 -1.02440 0.96796 -3.13598 -1.04327 1.05127 -0.99982 1.09289 -3.09575 1.04843 3.14114 -1.04750 -3.06092 -0.97211 1.13254 1.11202 -3.08235 -0.97770 -0.92319 1.16562 -3.01292 -3.07842 1.11836 -0.98568 0.06301 -2.02339 2.15575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.009724 0.002488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.803360e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 9 5 6 11 7 12 13 8 14 15 16 17 18 19 20 21 10 22 23 1.8577 1.5178 1.3932 1.2453 1.535 1.5419 1.1077 1.5425 1.1058 1.1084 1.5439 1.1088 1.1062 1.1047 1.1043 1.1061 1.1046 1.1047 1.1047 1.5275 1.1005 1.0999 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 16 16 17 6 6 6 19 19 20 2 2 3 1 1 1 9 9 22 2 4 4 4 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 10 10 10 9 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 23 22 23 23 117.0913 105.4533 109.0226 106.3287 115.6168 110.8397 109.1172 113.1487 109.1797 107.4989 109.9598 110.0371 106.7925 114.9557 107.1465 108.1993 109.7743 110.1234 106.2465 111.0537 110.6783 111.2345 107.9567 107.8214 107.9575 110.3773 111.002 111.846 107.9672 107.5843 107.9077 125.1023 107.0004 127.8973 112.4081 107.3554 107.5639 109.939 110.096 109.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 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 9 9 9 9 9 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 5 6 11 3 10 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 -151.4048 83.8596 -33.6557 0.9239 -179.0827 67.8343 -54.9709 -170.4634 -171.6628 65.532 -49.9605 -46.8326 -169.6379 74.8696 63.2729 -174.4448 -60.2627 -55.2741 67.0083 -178.8097 179.0104 -58.7072 55.4748 -179.5261 -59.6326 60.3808 -57.1548 62.7387 -177.2478 60.2082 180.1017 -59.8849 -175.4607 -55.7856 64.7954 63.6848 -176.6401 -56.0591 -52.9539 66.7212 -172.6978 -176.255 64.2191 -56.3583 3.7381 -115.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5267 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.883582 0.000000 2.935649 2.267678 0.000000 5.117471 1.484333 2.749147 0.000000 6.187736 2.350758 4.154029 1.529552 0.000000 5.630613 2.445070 3.180051 1.531386 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-0.01231 -0.39558 -0.67604 1.19651 0.43649 1.98420 -0.12218 -0.28284 -0.36432 0.68155 -0.28965 -0.01716 0.03701 0.37395 -0.34528 -0.02871 0.10691 -0.10616 0.15107 0.19034 -0.03541 0.05442 -0.03590 -0.13065 0.00322 -0.13304 0.01700 -0.01863 -0.00556 0.01245 -0.00283 0.01179 -0.00608 1 Cl 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 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 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 1 Cl 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 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 0.74382 1.22406 0.97373 1.01208 1.08574 0.91605 1.78538 1.80353 1.79963 0.22862 0.22736 0.22745 0.70423 0.93252 0.88547 0.58279 0.96669 0.87323 1.13235 0.85932 0.94627 0.89432 0.99372 1.24290 1.20437 0.14532 0.46456 0.39698 1.13246 0.85920 0.97618 0.83349 1.30952 1.02447 1.07481 0.41861 0.34414 0.21539 1.17451 0.81400 0.75180 0.55292 0.74134 0.90819 0.88154 0.00018 0.02181 0.08722 1.17425 0.81423 0.72542 0.62801 0.89043 0.87756 0.90863 0.14260 0.07483 0.18014 1.17426 0.81423 0.72392 0.62828 0.93280 0.85440 0.88816 0.23433 0.07559 0.10900 1.17421 0.81433 0.72536 0.68410 0.92777 0.87822 0.91678 0.23347 0.14211 0.21971 1.17420 0.81439 0.72498 0.67528 0.92821 0.92032 0.87807 0.22870 0.21415 0.13829 1.17452 0.81404 0.80912 0.15339 0.84668 0.76564 0.87741 0.02089 0.12398 0.06902 1.17425 0.81412 0.72298 0.84202 0.77346 0.97987 0.92336 0.07119 0.27009 0.17784 0.51140 0.25111 0.50911 0.26155 0.51295 0.28269 0.51155 0.27292 0.50985 0.24703 0.51447 0.26305 0.51294 0.26058 0.51461 0.26808 0.51384 0.26370 0.51207 0.26244 0.51640 0.25956 0.50005 0.21433 0.49973 0.21212 -3.1925 0.1417 1.9772 3.7578 -74.1021 -66.0314 -69.7499 0.3584 5.9941 0.0534 -4.1410 3.9297 0.2112 0.3584 5.9941 0.0534 -96.8071 -25.4579 -2.6262 -18.2317 -11.7202 3.7232 -21.3410 -6.0658 -1.9690 -0.9825 -2326.3043 -689.5730 -275.2516 -123.7253 -23.9983 -93.9509 31.0585 3.6030 23.4280 -489.7792 -414.1195 -162.6836 9.7794 -2.5090 -32.8609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.034476 0.000000 3.090458 2.342502 0.000000 5.301367 1.517824 2.820287 0.000000 6.382275 2.429320 4.201989 1.534996 0.000000 5.883818 2.491323 3.350853 1.541856 2.603855 0.000000 6.439548 3.011173 4.558549 2.568452 1.542460 3.966259 0.000000 6.439563 3.071949 4.456355 2.601852 3.135233 1.543891 4.619484 0.000000 2.819213 1.393210 1.245341 2.484127 3.675626 3.213212 4.031180 3.991845 0.000000 1.857703 2.349236 2.494248 3.783335 4.713919 4.471527 4.895002 4.877570 1.527548 0.000000 5.257687 2.115711 2.448708 1.107719 2.189307 2.173263 2.739111 3.538022 2.558020 4.015458 0.000000 6.559388 2.603731 4.744834 2.166606 1.105762 2.898201 2.183195 2.852692 3.987935 4.762932 3.089416 0.000000 7.335370 3.387159 4.890910 2.146575 1.108352 2.754104 2.186124 3.307196 4.557604 5.718389 2.595387 1.777444 0.000000 6.828198 3.434220 4.058582 2.148192 2.881970 1.108777 4.231313 2.184323 4.131393 5.487409 2.458801 3.346836 2.594877 0.000000 5.344890 2.709538 2.799563 2.160153 3.526450 1.106157 4.724983 2.186844 2.931719 4.197239 2.452752 3.864470 3.768459 1.771789 0.000000 7.406208 3.976881 5.657243 3.525755 2.196356 4.788471 1.104749 5.240913 5.073725 5.819960 3.778478 2.519599 2.541374 4.957982 5.652928 0.000000 5.666625 2.680200 4.266164 2.831206 2.191290 4.315657 1.104337 4.894807 3.561133 4.146434 3.035004 2.549424 3.106371 4.812623 4.926552 1.786697 0.000000 6.593019 3.481484 4.474960 2.846276 2.199634 4.245469 1.106067 5.190492 4.232572 5.255919 2.569623 3.109432 2.542707 4.342842 4.884145 1.786561 1.787772 0.000000 7.023211 4.027359 5.064810 3.544552 4.171909 2.188934 5.678512 1.104619 4.750814 5.610540 4.350167 3.920252 4.193016 2.551418 2.487368 6.291411 5.984702 6.184789 0.000000 5.780182 2.730126 4.299367 2.847156 3.417408 2.196902 4.738548 1.104666 3.598344 4.175069 3.850519 2.941886 3.890617 3.107964 2.584528 5.381336 4.768225 5.426002 1.786978 0.000000 7.243050 3.560876 5.253805 2.928042 2.889483 2.207575 4.390876 1.104736 4.705452 5.561245 3.919080 2.405030 2.875278 2.524824 3.114116 4.798604 4.803968 5.063607 1.782683 1.786398 0.000000 2.425280 2.642622 3.168256 4.076767 4.978003 4.473646 5.397648 4.544539 2.165917 1.100543 4.538516 4.813073 5.957663 5.561177 4.200583 6.256590 4.707266 5.908896 5.177912 3.674826 5.259065 0.000000 2.427773 2.581927 3.207549 4.040200 4.648140 4.995564 4.536024 5.355643 2.167441 1.099911 4.293310 4.644316 5.725086 5.978891 4.925200 5.351820 3.619254 4.965716 6.212757 4.639991 5.862565 1.795713 0.000000 1.7374950 0.5125334 0.4494338 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= 130 130 130 130 130 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4095 NPrTT= 19949 LenC2= 3830 LenP2D= 12999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.23D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.147708879141 -884.149022711297 -0.001313832156 -884.321117192256 -0.172094480959 -884.269370519696 0.051746672561 -884.406153923695 -0.136783404000 -884.414876290720 -0.008722367025 -884.415259411567 -0.000383120848 -884.415276068438 -0.000016656871 -884.415278163347 -0.000002094909 -884.415435289297 -0.000157125950 -884.415435437453 -0.000000148156 -884.415435419244 0.000000018209 -884.415435467291 -0.000000048048 -884.415435469870 -0.000000002578 -884.415435470087 -0.000000000218 -884.415435470126 -0.000000000038 -884.415435470122 0.000000000004 -884.415435470 17 8.816035408552e+02 -3.358177853959e+03 9.551309151319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25601556e+00 5.57476265e-02 7.77888243e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040313418 0.002198303 -0.010715755 -0.002492432 0.007848524 0.016358158 0.017372912 -0.020655953 -0.061898982 -0.004708756 -0.001292372 -0.001222552 -0.008458694 -0.004187900 0.002481360 0.005516776 -0.006578721 -0.012525827 -0.001669608 0.006193923 0.001484238 -0.000552286 -0.002253213 0.006190716 -0.015107819 0.015684022 0.045958716 -0.018376859 0.004870199 0.022896335 -0.003187873 -0.002261731 0.002988118 0.000367548 -0.001486035 -0.004221439 0.000053154 0.000248201 -0.001878166 -0.000721413 0.001988776 0.000219007 -0.003004025 0.002157110 0.001208779 -0.004280112 0.003135764 0.002833724 0.004776322 0.002207390 0.000864581 -0.001375611 -0.001080982 -0.006185822 0.000201510 -0.005431240 -0.000630808 0.003355603 0.001101903 0.002657886 -0.005675788 0.001399428 0.002479282 -0.001627371 0.002289604 -0.005729291 -0.000718596 -0.006095000 -0.003612257 0.061898982 0.012571740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.426858760154 -884.426902185887 -0.000043425733 -884.427089207195 -0.000187021307 -884.427086133846 0.000003073349 -884.427089760373 -0.000003626526 -884.427089767216 -0.000000006843 -884.427089821443 -0.000000054227 -884.427089825960 -0.000000004517 -884.427089826023 -0.000000000063 -884.427089826024 -0.000000000001 -884.427089826 10 8.810390208089e+02 -3.330879765676e+03 9.418507276566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -100.696030 -18.812637 -18.772670 -10.043028 -9.974098 -9.966494 -9.906900 -9.906269 -9.890448 -9.890422 -9.174614 -7.001136 -6.986241 -6.986181 -1.016097 -0.941476 -0.783983 -0.744657 -0.688477 -0.666795 -0.618235 -0.565793 -0.546700 -0.491208 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0.67161 -0.04796 -0.57820 0.13938 -0.13058 0.07936 -0.31288 -0.29322 0.01198 -0.43096 0.04478 -0.19048 0.26395 -0.21837 0.29041 0.06737 -0.63128 -0.06919 0.05104 -0.57164 0.19341 -1.00213 -0.97667 -0.01592 -0.21812 0.01904 -0.69335 0.82837 -1.46466 1.55350 0.48301 0.03491 0.03268 -0.72395 0.70445 -0.07929 0.30655 -0.04784 -0.22143 -0.13849 0.10240 -0.12168 0.17230 0.17896 -0.01224 0.06611 -0.03660 -0.12837 0.00014 -0.14000 -0.02572 -0.01028 -0.00205 0.01229 0.00032 -0.01431 -0.00619 1 Cl 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 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 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 1 Cl 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 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 0.74384 1.22403 0.97407 1.01217 1.08702 0.92223 1.78394 1.80332 1.79995 0.22914 0.22765 0.22776 0.68048 0.92663 0.88546 0.60577 0.97880 0.90413 1.13242 0.85928 0.94834 0.91310 0.98438 1.23449 1.19166 0.16881 0.46358 0.39905 1.13256 0.85912 0.98006 0.85368 1.29550 1.02519 1.05047 0.43165 0.36111 0.22516 1.17454 0.81399 0.75057 0.56685 0.73653 0.89301 0.88580 0.00398 0.01434 0.08995 1.17427 0.81424 0.72481 0.63050 0.87890 0.86882 0.92138 0.13635 0.07037 0.19734 1.17428 0.81424 0.72454 0.63386 0.93216 0.84951 0.88321 0.21069 0.07582 0.10869 1.17424 0.81436 0.72369 0.69248 0.92631 0.86167 0.91791 0.23327 0.13205 0.21881 1.17424 0.81441 0.72386 0.68522 0.92218 0.91471 0.87082 0.23003 0.21793 0.14175 1.17464 0.81408 0.80980 0.19213 0.82760 0.74955 0.86145 0.01618 0.13767 0.06636 1.17435 0.81410 0.72488 0.84324 0.74297 0.97800 0.90678 0.08497 0.24386 0.18522 0.51277 0.24924 0.51256 0.25996 0.51122 0.28834 0.51117 0.28144 0.51213 0.24766 0.51077 0.26984 0.50948 0.26160 0.51037 0.27802 0.51057 0.26989 0.50943 0.26469 0.51254 0.26569 0.50382 0.20838 0.50395 0.20718 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.016393 -0.295105 -0.214495 0.070450 -0.416986 -0.407008 -0.694787 -0.695151 0.350559 -0.698361 0.237988 0.227487 0.200442 0.207390 0.240201 0.219393 0.228920 0.211606 0.219537 0.225877 0.221775 0.287794 0.288867 0.00000 -1.40880095e+00 -8.03894404e-02 8.22182251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5808 -0.2043 2.0898 4.1510 -74.3414 -66.0202 -70.6966 -0.4342 6.6195 0.4137 -3.9887 4.3325 -0.3439 -0.4342 6.6195 0.4137 -104.6016 -37.4612 3.3989 -21.1815 -18.7372 6.3406 -24.0440 -10.3830 -0.0448 -0.4056 -2396.4190 -764.7881 -286.7769 -207.0890 13.1126 -167.3090 39.3396 35.9356 31.8372 -517.2311 -428.7922 -175.8938 12.5930 8.3950 -57.0930 0 -884.4270898 8.249E-9 4.28E-5 -2.9654655,3.2211102,-0.2556446,-0.322817,4.9214735,0.3075792 C01 [X(C7H13Cl1O2)] -1.408801 -0.0803894 0.8221823 @ -0.000055387 -0.000010349 0.000024691 0.000005675 -0.000086087 -0.000064924 -0.000016417 0.000033529 0.000110492 0.000096147 0.000125870 0.000097960 0.000044362 -0.000015620 -0.000030017 -0.000062080 -0.000005489 0.000058423 -0.000010671 0.000013356 0.000038570 0.000049273 0.000003718 -0.000060421 -0.000073877 -0.000026941 -0.000131788 0.000102674 -0.000011800 -0.000022591 -0.000045351 -0.000014236 -0.000007962 -0.000002331 0.000014481 -0.000009907 -0.000018476 0.000013389 -0.000001363 0.000015755 -0.000019666 -0.000031275 -0.000020745 -0.000002838 -0.000007289 -0.000016221 -0.000001153 -0.000008210 -0.000003873 -0.000011682 0.000002899 0.000013067 0.000004670 -0.000023494 0.000002705 -0.000011542 0.000016872 0.000014923 -0.000001068 0.000035233 -0.000004067 -0.000018567 -0.000005423 -0.000014646 0.000014576 0.000016572 -0.000000439 0.000013448 0.000002951 151.5267 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243400 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10810.inp" -scrdir="/scratch/" chk=000243400-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000083 0.093434 0.023889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.583989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.5628981636 134 304 134 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.034477 0.000000 3.090459 2.342503 0.000000 5.301368 1.517824 2.820287 0.000000 6.382275 2.429319 4.201988 1.534996 0.000000 5.883818 2.491323 3.350853 1.541856 2.603855 0.000000 6.439548 3.011173 4.558549 2.568452 1.542461 3.966259 0.000000 6.439562 3.071949 4.456354 2.601852 3.135234 1.543892 4.619485 0.000000 2.819213 1.393210 1.245342 2.484127 3.675625 3.213212 4.031180 3.991844 0.000000 1.857703 2.349237 2.494248 3.783336 4.713919 4.471528 4.895002 4.877570 1.527549 0.000000 5.257687 2.115711 2.448708 1.107719 2.189307 2.173263 2.739112 3.538023 2.558020 4.015458 0.000000 6.559388 2.603730 4.744833 2.166606 1.105762 2.898201 2.183196 2.852692 3.987935 4.762932 3.089415 0.000000 7.335370 3.387159 4.890909 2.146575 1.108353 2.754103 2.186124 3.307197 4.557604 5.718389 2.595386 1.777445 0.000000 6.828198 3.434220 4.058582 2.148191 2.881970 1.108776 4.231313 2.184323 4.131393 5.487409 2.458801 3.346836 2.594876 0.000000 5.344890 2.709537 2.799563 2.160153 3.526450 1.106157 4.724983 2.186844 2.931718 4.197239 2.452752 3.864469 3.768458 1.771790 0.000000 7.406208 3.976880 5.657243 3.525754 2.196356 4.788470 1.104749 5.240913 5.073725 5.819961 3.778478 2.519599 2.541373 4.957982 5.652927 0.000000 5.666625 2.680200 4.266165 2.831207 2.191290 4.315657 1.104337 4.894808 3.561134 4.146435 3.035004 2.549425 3.106371 4.812624 4.926552 1.786697 0.000000 6.593019 3.481484 4.474960 2.846276 2.199634 4.245469 1.106067 5.190492 4.232572 5.255919 2.569622 3.109432 2.542706 4.342842 4.884145 1.786561 1.787772 0.000000 7.023210 4.027359 5.064810 3.544551 4.171909 2.188934 5.678513 1.104619 4.750814 5.610541 4.350166 3.920252 4.193016 2.551418 2.487367 6.291410 5.984703 6.184789 0.000000 5.780182 2.730126 4.299367 2.847156 3.417408 2.196902 4.738549 1.104666 3.598344 4.175069 3.850519 2.941886 3.890618 3.107964 2.584527 5.381335 4.768225 5.426002 1.786978 0.000000 7.243050 3.560876 5.253805 2.928042 2.889483 2.207575 4.390877 1.104736 4.705451 5.561245 3.919080 2.405030 2.875279 2.524823 3.114116 4.798604 4.803969 5.063607 1.782683 1.786398 0.000000 2.425281 2.642622 3.168256 4.076768 4.978002 4.473646 5.397648 4.544538 2.165917 1.100544 4.538516 4.813073 5.957663 5.561177 4.200583 6.256589 4.707267 5.908896 5.177912 3.674826 5.259065 0.000000 2.427773 2.581928 3.207549 4.040200 4.648139 4.995564 4.536024 5.355643 2.167441 1.099912 4.293310 4.644316 5.725086 5.978891 4.925200 5.351820 3.619254 4.965716 6.212758 4.639992 5.862566 1.795713 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:7,8,5,6,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s2s3;s1s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7374947 0.5125333 0.4494338 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= 4095 NPrTT= 19949 LenC2= 3830 LenP2D= 12999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.23D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.162316546916 -884.125634239791 0.036682307124 -884.295546334986 -0.169912095195 -883.837406034738 0.458140300248 -884.390178357225 -0.552772322487 -884.425406687514 -0.035228330289 -884.426875327291 -0.001468639777 -884.426976672757 -0.000101345466 -884.426982218499 -0.000005545742 -884.427017468252 -0.000035249753 -884.427017624612 -0.000000156361 -884.427017535821 0.000000088791 -884.427017671816 -0.000000135994 -884.427017692114 -0.000000020299 -884.427017692556 -0.000000000442 -884.427017692603 -0.000000000047 -884.427017692588 0.000000000015 -884.427017693 17 8.810393207955e+02 -3.330880298809e+03 9.418510621572e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.08D+02 4.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.97D+01 1.15D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 9.02D-02 5.49D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 4.81D-05 7.06D-04. 33 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.50D-09 8.28D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 2.94D-13 6.42D-08. 1 vectors produced by pass 6 Test12= 5.50D-15 1.39D-09 XBig12= 9.45D-17 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.099 0.612 79.116 -4.628 -1.791 78.245 167.321 3.887 109.529 -18.713 -9.073 149.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.100S 2018-01-20T22:06:00.000+01:00 -100.69603 -18.81260 -18.77267 -10.04301 -9.97410 -9.96648 -9.90690 -9.90626 -9.89044 -9.89043 -9.17461 -7.00113 -6.98624 -6.98618 -1.01609 -0.94147 -0.78398 -0.74465 -0.68848 -0.66679 -0.61823 -0.56579 -0.54670 -0.49120 -0.46541 -0.44845 -0.41948 -0.41598 -0.40102 -0.39457 -0.38141 -0.36857 -0.36041 -0.34067 -0.33669 -0.32661 -0.30876 -0.30787 -0.29915 -0.28877 -0.26491 -0.25955 -0.25556 -0.23933 -0.05644 -0.03412 0.05866 0.07465 0.08469 0.08977 0.09677 0.12574 0.12746 0.13438 0.14249 0.14554 0.15525 0.16105 0.16924 0.17466 0.17979 0.18488 0.19386 0.20391 0.21086 0.22485 0.24021 0.24670 0.26826 0.27357 0.28008 0.28253 0.28949 0.30461 0.32865 0.33388 0.35277 0.36189 0.38311 0.40843 0.42355 0.44111 0.47068 0.48143 0.50756 0.51223 0.52658 0.55082 0.59854 0.61916 0.65732 0.67286 0.71488 0.73955 0.79863 0.82894 0.85162 0.86203 0.86899 0.87509 0.90354 0.95615 0.98448 1.01119 1.02572 1.06321 1.06478 1.08024 1.08953 1.09875 1.11108 1.13663 1.14202 1.20158 1.21237 1.28269 1.31978 1.36649 1.65248 1.71838 5.89487 5.90439 5.91361 8.65351 22.35624 22.45616 22.56206 22.57897 22.60435 22.64950 22.65672 41.50329 41.52410 217.52648 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.016367 -0.295292 -0.214598 0.070798 -0.417199 -0.406937 -0.694802 -0.695155 0.350849 -0.698407 0.237868 0.227516 0.200477 0.207375 0.240118 0.219399 0.228923 0.211615 0.219531 0.225866 0.221763 0.287795 0.288863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.016367 -0.295292 -0.214598 0.308666 0.010794 0.040556 -0.034866 -0.027994 0.350849 -0.121749 0.00000 1.41741451e+00 1.07096749e-01 -8.04039487e-01 1.13099173e+02 6.12023942e-01 7.91157048e+01 -4.62815927e+00 -1.79056036e+00 7.82451707e+01 -8.1206 0.0018 0.0027 0.0027 3.5210 9.4744 16.2802 49.2107 64.5460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1079 49.0811 64.4920 88.4079 110.0646 118.8701 182.6849 207.2720 221.4966 246.4767 272.1333 312.4774 393.6883 416.2007 533.4113 587.6068 647.8458 703.1130 762.7579 772.3596 834.4525 857.7762 913.4000 916.1190 929.1386 1020.4795 1031.8041 1048.6931 1106.0332 1111.4426 1126.9420 1151.1898 1175.4872 1255.7493 1268.3689 1281.7756 1288.7794 1331.4400 1350.7147 1370.1576 1391.4317 1394.2147 1423.3607 1455.5512 1467.8581 1476.8086 1480.4069 1485.1289 1488.7167 1665.8678 2982.6974 2984.7281 2988.1713 2991.2191 3013.5393 3041.7709 3048.5827 3059.6418 3079.4351 3083.3941 3087.4706 3088.6758 3135.2965 4.2066 6.2089 2.9983 2.5926 1.7708 4.1492 1.4627 2.7815 1.3661 2.9391 3.0109 3.3509 2.9025 2.8901 2.9511 3.1292 6.7239 3.2376 2.0699 1.3852 2.0212 2.4270 3.0920 2.2831 2.0515 1.3454 1.4085 2.6758 2.1138 2.6964 2.3998 1.1213 2.0144 1.2038 1.1785 1.4113 1.3511 1.3268 1.5180 1.5112 1.2110 1.2300 1.0878 1.0761 1.0726 1.0430 1.0442 1.0549 1.0558 10.6559 1.0374 1.0602 1.0395 1.0594 1.0858 1.0986 1.0985 1.0571 1.0996 1.0993 1.1004 1.1002 1.1074 0.0006 0.0088 0.0073 0.0119 0.0126 0.0345 0.0288 0.0704 0.0395 0.1052 0.1314 0.1928 0.2650 0.2950 0.4947 0.6366 1.6627 0.9430 0.7095 0.4869 0.8292 1.0521 1.5199 1.1290 1.0435 0.8255 0.8835 1.7338 1.5235 1.9625 1.7957 0.8755 1.6400 1.1185 1.1171 1.3661 1.3222 1.3858 1.6317 1.6715 1.3814 1.4087 1.2984 1.3433 1.3616 1.3402 1.3483 1.3709 1.3787 17.4229 5.4375 5.5646 5.4688 5.5849 5.8098 5.9890 6.0152 5.8307 6.1438 6.1576 6.1802 6.1838 6.4136 2.6653 1.3819 5.2040 0.0966 0.9146 2.0653 0.4824 0.6798 1.9009 2.6625 5.1492 0.9771 6.3156 1.4469 2.5950 0.6369 6.5766 15.3708 10.7439 1.3514 27.4702 30.0849 53.1396 37.1956 38.3689 4.5115 3.3328 18.1097 132.0900 133.8279 131.9048 4.7253 3.6506 1.8608 0.6560 27.9076 0.3348 5.1985 3.1019 0.2702 8.3098 26.9274 30.3772 5.9590 8.1032 16.2624 6.7508 11.5336 12.3281 147.5667 34.9153 18.1290 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