Gaussian 09 GINC-KIMIK2072 CBGUSER 000198536 EM64L-G09RevD.01 3-Nov-2017 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 191.61369999999994 0 1 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17703.inp" -scrdir="/scratch/" chk=000198536.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 5 6 9 23 5 7 8 13 14 9 15 16 10 17 11 18 19 20 12 21 12 22 1.7272 1.8278 1.8221 1.4323 0.9814 1.4922 1.406 1.4056 1.1053 1.1059 1.5236 1.1031 1.1031 1.3964 1.0902 1.3966 1.0896 1.1098 1.1052 1.3966 1.0897 1.3964 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 5 5 7 2 2 2 4 4 13 2 2 2 9 9 15 4 4 10 4 4 11 3 3 3 6 6 19 7 7 12 8 8 12 1 1 10 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 23 7 8 8 4 13 14 13 14 14 9 15 16 15 16 16 10 17 17 11 18 18 6 19 20 19 20 20 12 21 21 12 22 22 10 11 11 101.1702 111.0668 120.1015 120.2099 119.6882 104.2772 110.7344 110.5243 112.4546 112.2107 106.7124 103.4018 110.4635 111.6581 112.5366 111.7837 107.0731 120.4033 120.0259 119.5684 120.4081 120.059 119.5314 110.4154 102.2933 109.6377 112.4593 112.0892 109.5006 118.7331 120.6547 120.6119 118.7296 120.6613 120.6089 118.9857 118.9784 122.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 23 23 23 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 2 15 15 15 16 16 16 4 4 17 17 4 4 18 18 7 7 21 21 8 8 22 22 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 6 6 6 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 13 14 9 15 16 6 19 20 2 13 14 2 13 14 10 17 10 17 11 18 11 18 3 19 20 3 19 20 3 19 20 12 21 12 21 12 22 12 22 1 11 1 11 1 10 1 10 177.0709 55.8893 -62.1477 171.5521 -67.8205 51.215 61.9258 -178.1862 -62.05 85.735 -154.2346 -33.9135 -94.0386 25.9918 146.3129 179.827 -0.7342 -0.3982 179.0406 -179.7921 0.6616 0.4334 -179.113 31.2942 -82.2649 153.8455 -87.914 158.5269 34.6374 151.5456 37.9865 -85.9031 0.057 179.8571 -179.3843 0.4157 -0.126 -179.9451 179.4228 -0.3963 -179.7637 0.2594 0.4362 -179.5407 179.7981 -0.225 -0.3827 179.5942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5253 NPrTT= 25483 LenC2= 4653 LenP2D= 15120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.06D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00274 0.00330 0.00472 0.01021 0.01556 0.02034 0.02071 0.02082 0.02121 0.02135 0.02135 0.02136 0.02137 0.04827 0.05088 0.05480 0.06180 0.06429 0.07020 0.11192 0.11323 0.12801 0.13692 0.13961 0.14669 0.15945 0.15999 0.16000 0.16011 0.16397 0.16845 0.21785 0.22001 0.22689 0.23132 0.23982 0.24218 0.24998 0.25009 0.26227 0.26599 0.30432 0.32643 0.33015 0.33075 0.33099 0.33254 0.33446 0.34084 0.34791 0.34841 0.34852 0.34900 0.35318 0.41521 0.41708 0.42154 0.45011 0.46011 0.46187 0.46916 0.51456 RFO step: Lambda=-4.24195010D-08. 1 2 3 0.00190609 0.00000143 0.00000000 0.00000081 0.00000003 0.00000003 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 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 3.44934 3.62310 3.58807 2.77198 1.87267 2.85178 2.68152 2.68088 2.08495 2.08567 2.89844 2.09149 2.09025 2.66840 2.07103 2.66952 2.07118 2.08287 2.10285 2.66126 2.06668 2.66074 2.06682 1.69502 1.91072 2.10442 2.10897 2.06972 1.91666 1.87350 1.86881 1.94656 1.94745 1.90778 1.92667 1.89709 1.88645 1.94453 1.91203 1.89586 2.11438 2.08796 2.08084 2.11450 2.08852 2.08016 1.98232 1.82159 1.93617 1.92797 1.89873 1.89463 2.07056 2.11038 2.10225 2.07020 2.10989 2.10310 2.07759 2.07860 2.12699 -3.14083 1.02331 -1.02356 2.86858 -1.27696 0.77769 0.92047 3.02135 -1.22460 1.51694 -2.69161 -0.55241 -1.61117 0.46347 2.60266 -3.13543 0.00134 -0.00702 3.12975 3.13542 -0.00269 0.00705 -3.13107 0.96442 -1.07526 3.12994 -1.14515 3.09835 1.02037 3.03981 1.00013 -1.07785 0.00243 -3.13936 -3.13436 0.00703 -0.00248 3.13901 3.13565 -0.00604 -3.13771 0.00236 0.00408 -3.13904 3.13774 -0.00233 -0.00375 3.13936 0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00001 0.00008 -0.00016 -0.00002 -0.00008 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00006 -0.00003 -0.00005 -0.00003 -0.00025 0.00012 0.00001 -0.00002 0.00001 0.00038 -0.00031 -0.00003 -0.00007 -0.00005 0.00007 -0.00020 -0.00028 0.00010 0.00009 0.00008 0.00022 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00006 0.00002 -0.00004 -0.00009 0.00015 0.00002 -0.00008 0.00003 0.00005 -0.00007 0.00003 0.00004 -0.00006 -0.00006 0.00012 -0.00061 -0.00056 -0.00046 0.00021 0.00001 0.00017 -0.00106 -0.00119 -0.00118 0.00132 0.00113 0.00114 0.00122 0.00104 0.00104 -0.00011 0.00000 -0.00002 0.00009 0.00012 0.00009 0.00003 0.00000 -0.00046 -0.00039 -0.00045 -0.00003 0.00004 -0.00002 -0.00041 -0.00034 -0.00040 0.00001 0.00003 -0.00010 -0.00008 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00006 0.00007 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00009 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00008 0.00008 0.00003 -0.00011 -0.00013 0.00013 -0.00002 -0.00003 0.00009 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00005 0.00007 -0.00012 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00008 -0.00013 -0.00004 0.00014 0.00010 0.00012 0.00012 -0.00002 0.00003 0.00124 0.00124 0.00117 0.00124 0.00123 0.00117 0.00004 -0.00007 0.00004 -0.00006 0.00002 0.00006 0.00002 0.00005 -0.00027 -0.00023 -0.00017 -0.00032 -0.00028 -0.00022 -0.00032 -0.00028 -0.00022 -0.00008 -0.00006 0.00002 0.00004 -0.00003 0.00000 -0.00006 -0.00004 0.00008 0.00007 0.00006 0.00005 -0.00003 -0.00002 -0.00006 -0.00004 0.00016 -0.00007 0.00015 -0.00017 -0.00005 -0.00010 -0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00004 -0.00007 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00009 -0.00003 -0.00004 -0.00003 -0.00019 0.00021 0.00001 -0.00002 0.00001 0.00031 -0.00032 0.00005 0.00001 -0.00002 -0.00004 -0.00033 -0.00016 0.00008 0.00006 0.00018 0.00019 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00007 0.00002 -0.00021 0.00019 0.00000 -0.00009 0.00003 0.00006 -0.00009 0.00005 0.00004 -0.00007 -0.00008 0.00015 -0.00069 -0.00069 -0.00051 0.00035 0.00011 0.00029 -0.00095 -0.00121 -0.00115 0.00256 0.00237 0.00231 0.00246 0.00227 0.00221 -0.00007 -0.00007 0.00002 0.00003 0.00014 0.00015 0.00005 0.00006 -0.00073 -0.00062 -0.00063 -0.00035 -0.00024 -0.00024 -0.00073 -0.00062 -0.00062 -0.00008 -0.00003 -0.00008 -0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00006 0.00007 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 3.44950 3.62303 3.58822 2.77181 1.87262 2.85168 2.68148 2.68089 2.08498 2.08565 2.89840 2.09145 2.09017 2.66846 2.07102 2.66951 2.07117 2.08289 2.10284 2.66118 2.06665 2.66069 2.06679 1.69484 1.91094 2.10443 2.10895 2.06973 1.91697 1.87318 1.86886 1.94656 1.94744 1.90774 1.92634 1.89694 1.88652 1.94459 1.91221 1.89605 2.11438 2.08798 2.08081 2.11451 2.08850 2.08016 1.98222 1.82166 1.93620 1.92776 1.89893 1.89464 2.07046 2.11041 2.10231 2.07011 2.10993 2.10314 2.07752 2.07852 2.12714 -3.14152 1.02262 -1.02406 2.86894 -1.27685 0.77798 0.91953 3.02015 -1.22575 1.51950 -2.68924 -0.55010 -1.60871 0.46574 2.60487 -3.13551 0.00127 -0.00700 3.12977 3.13556 -0.00254 0.00709 -3.13101 0.96368 -1.07588 3.12932 -1.14550 3.09812 1.02013 3.03908 0.99951 -1.07848 0.00235 -3.13939 -3.13444 0.00700 -0.00253 3.13898 3.13559 -0.00608 -3.13765 0.00242 0.00410 -3.13902 3.13774 -0.00233 -0.00378 3.13934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.005455 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.957160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 5 6 9 23 5 7 8 13 14 9 15 16 10 17 11 18 19 20 12 21 12 22 1.8253 1.9173 1.8987 1.4669 0.991 1.5091 1.419 1.4187 1.1033 1.1037 1.5338 1.1068 1.1061 1.4121 1.0959 1.4126 1.096 1.1022 1.1128 1.4083 1.0936 1.408 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 5 5 7 2 2 2 4 4 13 2 2 2 9 9 15 4 4 10 4 4 11 3 3 3 6 6 19 7 7 12 8 8 12 1 1 10 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 23 7 8 8 4 13 14 13 14 14 9 15 16 15 16 16 10 17 17 11 18 18 6 19 20 19 20 20 12 21 21 12 22 22 10 11 11 97.1176 109.4764 120.5743 120.8351 118.5863 109.8165 107.3436 107.0748 111.5294 111.5809 109.3079 110.39 108.6954 108.0854 111.4133 109.5515 108.6249 121.1448 119.6315 119.2231 121.1521 119.6633 119.1843 113.5786 104.3692 110.9346 110.4646 108.7892 108.5545 118.6341 120.916 120.4499 118.6137 120.8876 120.4987 119.0373 119.095 121.8676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 23 23 23 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 2 15 15 15 16 16 16 4 4 17 17 4 4 18 18 7 7 21 21 8 8 22 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 6 6 6 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 13 14 9 15 16 6 19 20 2 13 14 2 13 14 10 17 10 17 11 18 11 18 3 19 20 3 19 20 3 19 20 12 21 12 21 12 22 12 22 1 11 1 11 1 10 1 -179.9562 58.6314 -58.6455 164.3578 -73.1643 44.5584 52.7393 173.1108 -70.1645 86.9144 -154.2178 -31.651 -92.3132 26.5546 149.1214 -179.647 0.0767 -0.4023 179.3214 179.6463 -0.1543 0.4037 -179.397 55.2571 -61.6078 179.3324 -65.6125 177.5226 58.4628 174.1682 57.3033 -61.7565 0.1392 -179.8723 -179.5856 0.403 -0.1419 179.8522 179.6597 -0.3462 -179.7778 0.135 0.2336 -179.8536 179.7791 -0.1336 -0.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.61369999999994 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.692674 0.000000 8.729880 2.618830 0.000000 4.506567 2.629181 5.168723 0.000000 5.998762 1.827758 4.395844 1.492204 0.000000 8.438122 1.822134 2.428028 4.116598 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97423 1.01014 1.08584 0.92512 1.78677 1.80224 1.80007 0.22816 0.22715 0.22755 0.72520 0.91943 0.88935 0.60802 0.93524 0.90492 0.74108 1.22729 0.97823 1.00827 1.07845 0.87057 1.78799 1.80933 1.79804 0.21283 0.20952 0.21112 0.56282 0.83573 0.69420 0.30269 0.85878 0.55809 1.13232 0.85951 0.94689 0.89401 1.31346 0.99410 1.14832 0.50002 0.20398 0.42756 1.17436 0.81399 0.75424 0.37035 0.87447 0.89333 0.83387 -0.08866 -0.14412 0.03307 1.17421 0.81414 0.71011 0.85515 0.86485 0.93999 0.89324 0.08880 0.32099 0.19245 1.17426 0.81422 0.71942 0.75244 0.83098 0.94356 0.91223 0.08580 0.31373 0.14508 1.17438 0.81403 0.75518 0.52925 0.89276 0.90561 0.82460 0.07317 0.21320 0.16037 1.17438 0.81403 0.75509 0.53023 0.89370 0.89584 0.83307 0.09249 0.13920 0.24139 1.17437 0.81429 0.74292 0.58369 0.90689 0.83041 0.86206 0.12992 0.12382 0.12877 1.17435 0.81407 0.75314 0.50132 0.90094 0.88656 0.84460 0.06766 0.05832 0.20995 1.17435 0.81407 0.75318 0.49897 0.89965 0.90648 0.82627 0.06300 0.15329 0.11917 1.17438 0.81399 0.75542 0.60611 0.79938 0.93212 0.86487 -0.00616 0.05669 0.14771 0.51062 0.23081 0.51001 0.22620 0.51255 0.23594 0.50942 0.23074 0.51721 0.23577 0.51815 0.24027 0.51202 0.25290 0.51770 0.27797 0.51424 0.23081 0.51443 0.23119 0.49030 0.16472 2.7576 -0.6583 3.5203 4.5200 -84.1110 -77.7952 -88.6445 0.2733 9.5013 4.4456 -0.5941 5.7217 -5.1276 0.2733 9.5013 4.4456 104.2114 -2.6727 27.1198 13.5272 -6.0403 44.2992 -5.1299 -5.4659 6.1551 -3.9548 -4756.9718 -376.2711 -448.7117 168.1093 -10.5256 170.2924 30.1852 -97.6705 35.0794 -801.1675 -947.9549 -133.3702 57.9475 -48.7951 42.1154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.61369999999994 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034592 0.000000 9.971845 3.160336 0.000000 4.646220 2.813360 5.958147 0.000000 6.155302 1.917260 4.895910 1.509098 0.000000 8.764341 1.898727 2.510803 4.244152 2.860625 0.000000 4.106695 3.578834 6.687868 1.418997 2.543502 5.062722 0.000000 4.107448 3.639359 6.590214 1.418662 2.546506 5.098926 2.439794 0.000000 9.839468 2.826121 1.466871 5.514290 4.252836 1.533786 6.173210 6.376482 0.000000 2.794707 4.789794 7.852563 2.465788 3.846760 6.403339 1.412059 2.828379 7.468609 0.000000 2.795289 4.836118 7.769336 2.466098 3.849319 6.432825 2.828662 1.412649 7.639519 2.461596 0.000000 1.825311 5.290320 8.314570 2.820920 4.329996 6.967826 2.425503 2.425515 8.096436 1.408279 1.408001 0.000000 6.643081 2.480795 5.063962 2.171799 1.103310 2.958148 3.428025 2.697450 4.461517 4.610375 4.092087 4.847742 0.000000 6.641218 2.477227 5.219098 2.172731 1.103691 2.954283 2.713681 3.415323 4.297925 4.101468 4.600604 4.846690 1.800190 0.000000 9.049013 2.485416 2.845847 4.521443 3.125463 1.106770 5.564427 5.134026 2.194759 6.867228 6.520788 7.251627 2.816892 3.395094 0.000000 8.874855 2.476409 3.447557 4.285445 2.832499 1.106111 4.953142 5.321235 2.170597 6.354339 6.648368 7.062699 2.996814 2.511575 1.797325 0.000000 4.964022 3.607681 6.555109 2.180005 2.750398 4.884675 1.095942 3.435160 5.880350 2.169343 3.924572 3.417859 3.763300 2.520715 5.552441 4.610437 0.000000 4.964773 3.715204 6.377914 2.180116 2.756080 4.952358 3.435510 1.096024 6.255881 3.924375 2.169518 3.417684 2.489296 3.743702 4.758142 5.291476 4.344771 0.000000 9.777598 3.024234 2.041826 5.625425 4.484319 2.179334 6.036856 6.635545 1.102209 7.303969 7.810930 8.080864 4.929317 4.381469 3.106674 2.496176 5.588350 6.689944 0.000000 10.821379 3.814252 2.134582 6.376014 5.007536 2.165695 7.070743 7.238891 1.112779 8.409498 8.553180 9.049711 5.071211 4.934992 2.511739 2.505056 6.734518 7.046558 1.798253 0.000000 2.922398 5.571265 8.549419 3.459294 4.727770 7.154329 2.185589 3.921985 8.125426 1.093639 3.448954 2.177233 5.567745 4.813885 7.718643 7.030936 2.509076 5.017962 7.832729 9.067387 0.000000 2.924405 5.641077 8.413613 3.459383 4.730951 7.200322 3.922348 2.185885 8.400811 3.449405 1.093714 2.177564 4.798853 5.553217 7.167833 7.495106 5.018241 2.508630 8.653054 9.301112 4.347064 0.000000 10.066640 3.368203 0.990973 6.033484 4.955806 2.659066 6.938274 6.491548 2.025605 8.086910 7.704107 8.404818 4.918164 5.405360 2.589865 3.690658 6.935718 6.118616 2.877822 2.472161 8.874909 8.251129 0.000000 2.4428842 0.2107742 0.2097491 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= 150 150 150 150 151 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25483 LenC2= 4562 LenP2D= 14715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1281.89886357489 -1281.95033645932 -0.051472884429 -1282.11932256226 -0.168986102937 -1282.11866479833 0.000657763926 -1282.13558215952 -0.016917361190 -1282.13618083845 -0.000598678926 -1282.13622043510 -0.000039596652 -1282.13622601971 -0.000005584608 -1282.13631021136 -0.000084191651 -1282.13631047447 -0.000000263116 -1282.13631042284 0.000000051634 -1282.13631053735 -0.000000114506 -1282.13631053865 -0.000000001304 -1282.13631053878 -0.000000000127 -1282.13631053881 -0.000000000029 -1282.13631053882 -0.000000000012 -1282.13631054 16 1.278407436190e+03 -4.687240584639e+03 1.296858749471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08491662e+00 -2.58978786e-01 1.38500918e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.041309818 0.010574338 -0.016782115 -0.012572374 0.008414510 -0.022438443 0.003053155 0.016864321 -0.022255189 -0.002728887 -0.004481320 0.010138899 -0.002611356 -0.011110886 0.019494007 0.014426282 -0.008492668 0.014157657 0.003270093 -0.003988540 -0.000779132 0.002997071 0.002142615 0.002355663 0.016150223 -0.011365251 -0.003316263 -0.001201643 -0.005738459 -0.004741193 -0.001167876 0.007078601 0.002728132 0.019866368 -0.005122007 0.008038935 -0.000823515 0.002243300 -0.000869231 -0.000633909 -0.000169115 -0.001976480 0.000746402 0.002992030 0.001120694 -0.000073846 -0.001736556 -0.000913717 0.001980130 -0.003055259 -0.000221395 0.002276097 0.001914749 0.002867263 0.000146747 -0.000039339 0.007907868 0.003654171 -0.005003909 0.003760299 -0.002112423 -0.001301483 -0.001780873 -0.002116354 0.002338941 0.000354169 -0.001214736 0.007041386 0.003150445 0.041309818 0.009358033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.15599119238 -1282.15600363444 -0.000012442051 -1282.15600365177 -0.000000017333 -1282.15600369837 -0.000000046603 -1282.15600370688 -0.000000008509 -1282.15600370764 -0.000000000755 -1282.15600370769 -0.000000000051 -1282.15600370769 -0.000000000005 -1282.15600371 8 1.277609064473e+03 -4.622998098445e+03 1.265111132771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703201 -88.078199 -18.764288 -9.970854 -9.957406 -9.936904 -9.935286 -9.932479 -9.924712 -9.924545 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-0.09515 0.00073 -0.02474 0.01043 -0.15250 -0.01742 -0.00267 0.02408 -0.00077 0.00026 -0.00002 -0.01043 -0.00351 -0.00640 -0.01909 -0.00697 -0.00048 0.01495 0.01131 -0.00141 -0.00017 0.00033 -0.04235 -0.00228 -0.00077 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97455 1.01047 1.08748 0.92841 1.78415 1.80258 1.80083 0.22881 0.22744 0.22785 0.68604 0.91985 0.89459 0.61230 0.96328 0.94297 0.74109 1.22729 0.97841 1.00854 1.07682 0.89069 1.78737 1.80912 1.79725 0.21312 0.20979 0.21167 0.55133 0.83009 0.67739 0.32709 0.86818 0.59410 1.13238 0.85948 0.94946 0.90568 1.35251 0.95282 1.12512 0.54490 0.20199 0.40246 1.17440 0.81403 0.75492 0.38335 0.87649 0.88618 0.81988 -0.13277 -0.14414 0.06581 1.17431 0.81415 0.71156 0.86529 0.84849 0.93303 0.86782 0.09657 0.30466 0.20375 1.17435 0.81424 0.71925 0.75977 0.81731 0.93077 0.89054 0.09322 0.28626 0.15546 1.17441 0.81405 0.75517 0.54604 0.89716 0.90090 0.80772 0.07969 0.20308 0.17727 1.17441 0.81405 0.75507 0.54695 0.89687 0.89087 0.81758 0.08705 0.14339 0.24361 1.17442 0.81429 0.74205 0.60341 0.90759 0.76792 0.90437 0.13521 0.07810 0.16752 1.17438 0.81409 0.75426 0.51464 0.90251 0.88540 0.82841 0.04679 0.07547 0.21242 1.17438 0.81410 0.75428 0.51382 0.90234 0.90156 0.81237 0.04866 0.14156 0.14364 1.17452 0.81399 0.75230 0.64248 0.75590 0.92318 0.84918 -0.01132 0.03788 0.16096 0.51077 0.23007 0.51040 0.22895 0.51034 0.24322 0.50780 0.24484 0.51449 0.24285 0.51475 0.24521 0.51320 0.25256 0.51340 0.28738 0.51147 0.23263 0.51146 0.23288 0.48927 0.17314 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 S O C C C C C C C C C H H H H H H H H H H H -0.059467 0.200659 -0.426799 0.501857 -0.819633 -0.641160 -0.355486 -0.369849 -0.294890 -0.208380 -0.206700 -0.099076 0.259168 0.260652 0.246435 0.247357 0.242660 0.240044 0.234232 0.199221 0.255908 0.255652 0.337594 0.00000 8.93383088e-01 -5.20713970e-01 1.54168518e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2708 -1.3235 3.9186 4.7184 -91.3866 -78.4746 -88.7423 -2.3442 12.4406 6.1066 -5.1855 7.7266 -2.5411 -2.3442 12.4406 6.1066 97.9752 -5.2170 23.4103 15.4331 -13.6205 67.4945 -0.7953 -5.5509 8.1862 1.7500 -5868.1062 -358.4285 -372.8562 52.6053 201.1683 95.3745 13.0174 -39.5590 10.6079 -913.7525 -1088.9582 -120.5030 86.5583 -15.6289 8.4642 0 -1282.1560037 5.855E-9 2.037E-5 -3.8552632,5.74454,-1.8892768,-1.7428699,9.2493138,4.5400922 C01 [X(C9H11Cl1O1S1)] 0.8933831 -0.520714 1.5416852 @ -0.000015265 -0.000008815 -0.000001333 -0.000003044 0.000020753 0.000002517 -0.000031524 -0.000015532 0.000055204 0.000018823 -0.000013444 0.000004987 -0.000042308 0.000000610 -0.000036886 0.000030335 -0.000034053 0.000029639 0.000017861 -0.000001777 0.000025159 0.000003320 -0.000003475 -0.000007480 0.000016867 0.000046076 -0.000010320 -0.000048260 0.000001662 -0.000017489 -0.000035419 0.000007337 -0.000001911 0.000072601 -0.000028739 0.000021012 0.000011870 -0.000001483 0.000001800 0.000006688 0.000004096 -0.000000830 -0.000006350 0.000009596 -0.000015236 -0.000004872 0.000023054 -0.000007999 0.000003285 -0.000000842 0.000001614 -0.000001859 -0.000005959 -0.000004693 -0.000008825 0.000003338 -0.000002407 0.000003544 0.000016742 -0.000014358 0.000008677 -0.000001945 0.000005986 0.000000512 -0.000015502 -0.000001293 0.000003342 -0.000001700 -0.000025683 191.61369999999994 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000198536 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.61369999999994 0 1 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18278.inp" -scrdir="/scratch/" chk=000198536-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000102 0.000032 0.068994 0.035786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.539600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.1219148519 158 356 158 53 53 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 0 191.61369999999994 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034591 0.000000 9.971845 3.160336 0.000000 4.646220 2.813359 5.958147 0.000000 6.155302 1.917260 4.895911 1.509098 0.000000 8.764340 1.898727 2.510804 4.244151 2.860625 0.000000 4.106694 3.578834 6.687869 1.418998 2.543502 5.062721 0.000000 4.107448 3.639359 6.590214 1.418662 2.546506 5.098926 2.439795 0.000000 9.839468 2.826121 1.466870 5.514290 4.252836 1.533787 6.173210 6.376482 0.000000 2.794707 4.789793 7.852563 2.465788 3.846759 6.403338 1.412058 2.828379 7.468608 0.000000 2.795288 4.836118 7.769337 2.466098 3.849319 6.432824 2.828663 1.412649 7.639519 2.461596 0.000000 1.825311 5.290320 8.314569 2.820921 4.329995 6.967825 2.425503 2.425515 8.096435 1.408279 1.408001 0.000000 6.643081 2.480795 5.063962 2.171799 1.103310 2.958147 3.428025 2.697450 4.461516 4.610375 4.092088 4.847743 0.000000 6.641217 2.477226 5.219098 2.172730 1.103690 2.954283 2.713681 3.415324 4.297925 4.101468 4.600604 4.846690 1.800190 0.000000 9.049012 2.485416 2.845847 4.521442 3.125463 1.106770 5.564427 5.134026 2.194759 6.867228 6.520788 7.251626 2.816891 3.395094 0.000000 8.874854 2.476409 3.447558 4.285444 2.832498 1.106111 4.953142 5.321235 2.170597 6.354339 6.648368 7.062699 2.996814 2.511574 1.797325 0.000000 4.964021 3.607681 6.555109 2.180005 2.750398 4.884674 1.095941 3.435160 5.880350 2.169342 3.924572 3.417859 3.763300 2.520715 5.552441 4.610436 0.000000 4.964773 3.715203 6.377914 2.180115 2.756080 4.952357 3.435510 1.096024 6.255880 3.924376 2.169518 3.417684 2.489296 3.743702 4.758141 5.291475 4.344771 0.000000 9.777597 3.024234 2.041826 5.625425 4.484320 2.179334 6.036856 6.635545 1.102210 7.303968 7.810930 8.080863 4.929317 4.381468 3.106674 2.496177 5.588350 6.689944 0.000000 10.821378 3.814252 2.134581 6.376013 5.007536 2.165695 7.070743 7.238891 1.112779 8.409497 8.553180 9.049711 5.071210 4.934992 2.511739 2.505056 6.734518 7.046557 1.798253 0.000000 2.922398 5.571264 8.549419 3.459294 4.727770 7.154329 2.185589 3.921985 8.125426 1.093639 3.448954 2.177233 5.567746 4.813885 7.718643 7.030935 2.509076 5.017962 7.832729 9.067387 0.000000 2.924405 5.641077 8.413614 3.459384 4.730952 7.200322 3.922348 2.185885 8.400811 3.449406 1.093714 2.177564 4.798854 5.553217 7.167833 7.495106 5.018241 2.508631 8.653054 9.301112 4.347064 0.000000 10.066639 3.368203 0.990974 6.033484 4.955806 2.659066 6.938274 6.491548 2.025604 8.086909 7.704107 8.404817 4.918163 5.405359 2.589865 3.690658 6.935718 6.118615 2.877822 2.472161 8.874908 8.251129 0.000000 C9H11ClOS 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 0 191.61369999999994 AuxInfo=1/0/N:7,8,10,11,9,6,5,4,12,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:23ClSOC3CCC3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s3s6;s7;s8;s1s10s11;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4428837 0.2107742 0.2097491 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= 5253 NPrTT= 25483 LenC2= 4562 LenP2D= 14715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 148 149 149 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1281.93578873915 -1281.97362193867 -0.037833199521 -1282.14100184106 -0.167379902387 -1282.13738560667 0.003616234388 -1282.15231432575 -0.014928719079 -1282.15590794694 -0.003593621193 -1282.15595204876 -0.000044101818 -1282.15595960399 -0.000007555229 -1282.15601932461 -0.000059720624 -1282.15601940933 -0.000000084718 -1282.15601941757 -0.000000008236 -1282.15601952346 -0.000000105895 -1282.15601952501 -0.000000001542 -1282.15601952518 -0.000000000176 -1282.15601952522 -0.000000000039 -1282.15601952519 0.000000000026 -1282.15601953 16 1.277609024179e+03 -4.622998133101e+03 1.265111174545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 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= 7.73D-15 1.39D-09 XBig12= 3.26D+02 1.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 5.74D+01 1.67D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 4.54D-01 1.21D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 5.08D-04 3.96D-03. 48 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 7.80D-08 2.70D-05. 7 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 1.26D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 2.13D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.672 -7.406 103.650 -15.214 -9.203 85.928 316.981 -16.683 200.665 -36.978 -24.881 155.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.100S Fri Nov 3 12:27:53 2017 -100.70320 -88.07819 -18.76429 -9.97086 -9.95740 -9.93691 -9.93528 -9.93249 -9.92472 -9.92455 -9.92280 -9.92236 -9.18223 -7.67843 -7.00795 -6.99430 -6.99393 -5.70203 -5.69759 -5.68684 -0.93179 -0.81320 -0.77173 -0.73527 -0.70066 -0.69402 -0.64905 -0.59543 -0.56866 -0.54940 -0.53107 -0.46407 -0.44710 -0.43990 -0.42486 -0.42117 -0.40918 -0.39357 -0.38750 -0.37220 -0.36112 -0.34715 -0.34090 -0.32120 -0.31967 -0.29540 -0.28409 -0.27102 -0.26915 -0.24296 -0.22600 -0.21986 -0.18991 -0.05857 -0.05360 -0.01572 -0.00441 0.02340 0.04453 0.07293 0.09117 0.09907 0.10280 0.11873 0.12561 0.13938 0.14752 0.14916 0.15258 0.15755 0.17242 0.18528 0.19258 0.20199 0.21345 0.24803 0.26029 0.27358 0.27724 0.29153 0.29486 0.30403 0.30535 0.32218 0.32281 0.33091 0.33340 0.34684 0.35416 0.36238 0.36531 0.38958 0.39753 0.39957 0.41759 0.42391 0.42741 0.46122 0.49364 0.49642 0.51199 0.51897 0.60438 0.60777 0.62315 0.62824 0.63313 0.66739 0.67835 0.68240 0.70075 0.70522 0.73821 0.76467 0.78479 0.80014 0.83961 0.86293 0.88125 0.90139 0.92465 0.94805 0.96213 0.97754 1.00821 1.03019 1.03569 1.05942 1.07394 1.08804 1.12727 1.15395 1.19564 1.22372 1.30981 1.31541 1.44029 1.59421 5.15379 5.15855 5.26533 5.87458 5.90523 5.90985 7.35183 8.80096 22.28265 22.46721 22.49700 22.55595 22.58661 22.60054 22.65005 22.67091 22.76295 41.46235 191.58366 217.70162 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 S O C C C C C C C C C H H H H H H H H H H H -0.059449 0.200690 -0.426804 0.501728 -0.819601 -0.641186 -0.355436 -0.369787 -0.294870 -0.208387 -0.206677 -0.099102 0.259165 0.260653 0.246433 0.247354 0.242629 0.240049 0.234227 0.199208 0.255911 0.255661 0.337591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O C C C C C C C C C -0.059449 0.200690 -0.089213 0.501728 -0.299783 -0.147400 -0.112807 -0.129738 0.138565 0.047524 0.048985 -0.099102 0.00000 -9.41479507e-01 3.62933521e-01 1.55811796e+00 2.03671760e+02 -7.40632911e+00 1.03649730e+02 -1.52139511e+01 -9.20270612e+00 8.59282312e+01 -9.2013 -0.0022 -0.0021 -0.0016 3.7153 7.4124 20.6726 34.4769 39.1039 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 20.4433 34.3247 39.0674 46.8818 95.5147 143.7794 164.2700 233.3268 238.8639 302.9598 316.4941 352.6945 385.7722 407.2513 456.1313 498.7204 618.7645 626.6932 641.4532 658.0415 727.6262 801.3973 828.2041 830.9276 845.1011 894.9008 936.4980 951.2729 964.6990 988.1751 1000.3848 1057.2813 1072.3626 1089.0493 1101.9746 1135.0929 1183.8398 1201.9088 1222.0376 1242.8982 1292.5297 1295.7298 1318.8901 1379.5365 1384.7813 1395.8017 1443.0822 1459.5626 1463.5446 1478.4947 1587.3891 1601.2616 2941.9026 2988.8513 3010.7277 3053.7718 3081.1616 3088.4500 3136.3846 3138.5859 3170.7464 3174.3614 3560.3363 4.5621 3.2777 8.2267 5.5204 6.1901 4.0764 7.2057 4.2725 2.5112 1.2635 5.1491 2.7070 8.8696 2.8749 3.1849 3.2747 5.1157 6.8558 5.2039 4.3670 3.1740 4.1188 1.2500 1.8124 2.0034 1.5256 2.2198 1.3681 1.3747 1.4099 4.2414 4.0230 2.7460 1.2599 1.0561 1.0914 1.1198 1.2152 2.4330 1.3236 1.2939 1.2696 1.2432 7.0896 1.2114 2.8336 1.0944 1.1127 1.0777 2.5172 7.3763 6.3365 1.0695 1.0581 1.0567 1.1045 1.1083 1.0950 1.0899 1.0899 1.0954 1.0963 1.0662 0.0011 0.0023 0.0074 0.0071 0.0333 0.0497 0.1146 0.1370 0.0844 0.0683 0.3039 0.1984 0.7777 0.2809 0.3904 0.4799 1.1540 1.5864 1.2616 1.1141 0.9901 1.5585 0.5052 0.7373 0.8430 0.7198 1.1470 0.7294 0.7538 0.8112 2.5009 2.6496 1.8605 0.8804 0.7556 0.8285 0.9247 1.0342 2.1407 1.2047 1.2736 1.2559 1.2741 7.9494 1.3686 3.2526 1.3428 1.3965 1.3601 3.2419 10.9510 9.5725 5.4535 5.5693 5.6437 6.0688 6.1994 6.1541 6.3168 6.3257 6.4887 6.5088 7.9631 0.1588 5.0798 1.3158 1.1304 0.3772 1.8916 0.5013 0.8075 31.7755 177.7265 2.6328 0.7798 14.9570 0.0030 24.4317 22.1087 15.3677 0.1086 3.6648 11.0113 13.6884 12.1897 0.4001 37.2451 23.4861 1.6403 37.0235 0.5503 0.0171 26.7209 38.8577 29.4578 41.0952 13.8599 27.9830 6.4821 0.3299 1.3035 1.3410 37.0057 16.6399 0.1292 6.5395 0.1883 21.2220 4.7053 9.1880 4.6175 5.9370 79.1119 1.1824 14.7124 74.4429 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