Gaussian 09 GINC-KIMIK2075 CBGUSER 000232913 EM64L-G09RevD.01 15-Dec-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 139.5822 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16246.inp" -scrdir="/scratch/" chk=000232913.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 000232913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 4 3 8 4 5 9 6 10 7 11 12 7 13 14 15 16 17 18 19 1.8087 1.8238 1.8062 1.5336 1.5374 1.1138 1.5328 1.1139 1.5423 1.1057 1.1066 1.5383 1.1026 1.1072 1.1049 1.1024 1.0974 1.0979 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 11 4 4 4 7 7 13 5 5 5 6 6 15 2 2 2 17 17 18 2 3 3 3 3 3 3 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 8 4 5 9 5 9 9 3 6 10 6 10 10 7 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 102.4583 110.7704 107.5896 109.2622 106.7734 111.7785 110.5645 110.2589 109.6234 105.497 106.8449 112.9774 111.6536 107.153 110.0587 112.9537 110.831 110.5296 105.3664 104.9947 111.7419 111.5847 112.2573 110.4903 105.8945 106.669 110.463 111.4282 110.5892 111.3696 106.38 112.0229 108.0239 111.6744 108.1931 108.4676 108.3376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 8 3 3 3 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 5 9 17 18 19 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 7 13 14 7 13 14 7 13 14 6 15 16 6 15 16 6 15 16 5 15 16 5 15 16 5 15 16 77.1612 -166.478 -46.4035 -49.0547 -168.119 72.8464 -104.7812 136.1551 12.9841 138.3543 19.2906 -103.8803 17.3239 -101.7398 135.0892 -122.2616 117.148 -0.3037 -3.3079 -123.8983 118.65 118.4924 -2.098 -119.5497 -147.1518 90.9126 -27.4369 -27.6767 -149.6123 92.0382 96.3128 -25.6229 -143.9724 -13.8 106.4347 -135.544 106.2986 -133.4666 -15.4454 -137.2632 -17.0285 100.9928 25.4695 -94.6841 147.2506 147.0689 26.9154 -91.15 -94.9721 144.8743 26.8089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 114 114 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 19 19 19 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= 3081 NPrTT= 14395 LenC2= 2951 LenP2D= 9924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.81D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00291 0.00320 0.00487 0.01896 0.02200 0.04125 0.04559 0.04671 0.04829 0.05176 0.05195 0.05514 0.05861 0.06078 0.06639 0.06818 0.06972 0.07353 0.08401 0.09201 0.09789 0.10306 0.10641 0.13085 0.13615 0.15048 0.16027 0.16306 0.19498 0.20077 0.21127 0.24639 0.25388 0.26724 0.26985 0.27451 0.27868 0.29227 0.30242 0.32204 0.32462 0.32967 0.33016 0.33079 0.33297 0.33413 0.33610 0.33956 0.34018 0.34328 RFO step: Lambda=-4.77304577D-07. 1 2 3 0.00143039 0.00000145 0.00000000 0.00000364 0.00000352 0.00000352 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.60015 3.58350 3.56340 2.92657 2.96085 2.08514 2.90519 2.08156 2.94968 2.08675 2.08558 2.93173 2.08344 2.09010 2.09040 2.08500 2.07739 2.08154 2.08198 1.76383 1.99661 1.91203 1.86745 1.82861 1.91849 1.94198 1.95624 1.94401 1.81010 1.84737 1.94524 1.96396 1.85343 1.90883 1.94886 1.93659 1.94881 1.86810 1.77686 1.96487 1.91255 1.99042 1.93048 1.88684 1.82266 1.92370 1.96318 1.92011 1.95929 1.87531 1.93473 1.84824 1.91989 1.92496 1.92155 1.91322 1.33930 -2.89715 -0.78995 -1.12620 3.06911 1.00312 -1.61892 2.54171 0.40113 2.57031 0.44774 -1.69283 0.48219 -1.64038 2.50224 -2.16740 2.02497 -0.03935 -0.01788 -2.10870 2.11018 2.05444 -0.03637 -2.10069 -2.83139 1.31331 -0.78709 -0.70097 -2.83946 1.34333 1.42765 -0.71084 -2.81124 -0.41086 1.65081 -2.54002 1.66178 -2.55974 -0.46739 -2.53895 -0.47728 1.61507 0.67785 -1.38627 2.80957 2.79874 0.73462 -1.35273 -1.35344 2.86563 0.77828 -0.00018 0.00010 0.00006 0.00018 0.00014 -0.00001 0.00009 0.00000 -0.00005 -0.00005 0.00001 -0.00004 0.00007 -0.00013 -0.00011 0.00005 0.00000 0.00002 -0.00002 0.00010 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00020 -0.00007 -0.00027 0.00018 -0.00015 -0.00001 0.00018 -0.00003 0.00007 0.00002 0.00003 0.00010 0.00002 0.00001 0.00001 0.00000 0.00007 0.00002 0.00006 0.00002 0.00001 -0.00026 0.00020 0.00027 -0.00011 -0.00012 0.00000 -0.00003 0.00008 0.00029 -0.00020 -0.00015 0.00018 -0.00002 -0.00015 0.00012 -0.00003 -0.00009 0.00053 -0.00025 0.00002 -0.00020 0.00009 -0.00016 0.00033 0.00005 -0.00017 0.00008 -0.00017 -0.00010 0.00011 0.00004 0.00034 -0.00025 -0.00013 -0.00010 0.00125 0.00141 0.00123 0.00064 0.00085 0.00077 -0.00129 -0.00144 -0.00132 -0.00115 -0.00130 -0.00118 -0.00111 -0.00125 -0.00113 0.00014 -0.00010 0.00012 0.00016 -0.00007 0.00015 0.00013 -0.00010 0.00012 0.00175 0.00179 0.00214 0.00192 0.00196 0.00230 0.00177 0.00181 0.00215 0.00099 0.00129 0.00108 0.00113 0.00144 0.00123 0.00108 0.00138 0.00117 -0.00175 -0.00203 -0.00184 -0.00181 -0.00209 -0.00190 -0.00209 -0.00237 -0.00218 -0.00092 0.00020 0.00017 0.00053 0.00058 0.00000 0.00025 0.00003 -0.00031 -0.00015 -0.00001 -0.00021 0.00021 -0.00037 -0.00032 0.00015 -0.00003 0.00006 -0.00007 0.00031 -0.00021 0.00020 -0.00006 -0.00025 -0.00005 0.00039 -0.00017 0.00042 0.00044 -0.00004 -0.00031 -0.00035 0.00012 -0.00027 -0.00006 -0.00070 0.00037 0.00049 0.00013 -0.00045 -0.00007 0.00022 -0.00019 0.00032 0.00017 0.00000 -0.00011 -0.00034 0.00005 0.00022 -0.00020 -0.00004 -0.00014 -0.00014 0.00020 0.00031 0.00072 0.00041 0.00096 -0.00171 -0.00141 -0.00168 0.00022 -0.00017 0.00046 0.00026 -0.00014 0.00050 -0.00004 -0.00043 0.00021 0.00026 0.00117 0.00077 -0.00002 0.00088 0.00048 -0.00003 0.00087 0.00047 0.00012 0.00000 -0.00006 0.00014 0.00002 -0.00004 -0.00048 -0.00060 -0.00065 0.00008 -0.00024 -0.00003 -0.00055 -0.00086 -0.00065 -0.00015 -0.00047 -0.00026 -0.00008 0.00000 -0.00008 -0.00042 -0.00034 -0.00042 0.00002 0.00010 0.00002 -0.00111 0.00013 -0.00010 0.00070 0.00043 -0.00001 0.00043 0.00000 -0.00024 -0.00013 0.00003 -0.00011 0.00023 -0.00035 -0.00031 0.00016 0.00004 0.00008 -0.00001 0.00032 -0.00020 -0.00007 0.00014 0.00002 -0.00016 0.00027 -0.00017 0.00038 0.00052 0.00026 -0.00051 -0.00051 0.00031 -0.00029 -0.00021 -0.00058 0.00034 0.00039 0.00067 -0.00070 -0.00006 0.00002 -0.00010 0.00016 0.00051 0.00005 -0.00029 -0.00027 -0.00013 0.00012 -0.00009 0.00000 0.00020 -0.00039 0.00007 0.00021 0.00197 0.00182 0.00219 -0.00107 -0.00055 -0.00091 -0.00107 -0.00161 -0.00086 -0.00089 -0.00143 -0.00068 -0.00114 -0.00168 -0.00093 0.00040 0.00107 0.00089 0.00014 0.00081 0.00063 0.00010 0.00077 0.00060 0.00187 0.00179 0.00208 0.00205 0.00197 0.00226 0.00129 0.00121 0.00150 0.00106 0.00106 0.00106 0.00059 0.00058 0.00058 0.00092 0.00091 0.00091 -0.00182 -0.00203 -0.00192 -0.00222 -0.00243 -0.00232 -0.00207 -0.00228 -0.00217 3.59904 3.58364 3.56330 2.92728 2.96128 2.08513 2.90562 2.08156 2.94944 2.08662 2.08560 2.93162 2.08366 2.08975 2.09009 2.08515 2.07743 2.08162 2.08198 1.76415 1.99641 1.91197 1.86759 1.82863 1.91834 1.94225 1.95607 1.94439 1.81062 1.84763 1.94473 1.96345 1.85374 1.90854 1.94865 1.93601 1.94914 1.86850 1.77753 1.96417 1.91249 1.99044 1.93038 1.88701 1.82317 1.92375 1.96289 1.91984 1.95916 1.87544 1.93463 1.84824 1.92009 1.92457 1.92162 1.91344 1.34126 -2.89533 -0.78776 -1.12727 3.06855 1.00221 -1.61998 2.54010 0.40028 2.56942 0.44631 -1.69351 0.48105 -1.64206 2.50131 -2.16700 2.02603 -0.03845 -0.01774 -2.10789 2.11081 2.05455 -0.03560 -2.10009 -2.82952 1.31510 -0.78501 -0.69892 -2.83749 1.34559 1.42894 -0.70963 -2.80973 -0.40979 1.65187 -2.53897 1.66236 -2.55916 -0.46681 -2.53803 -0.47637 1.61599 0.67603 -1.38830 2.80765 2.79652 0.73219 -1.35505 -1.35550 2.86335 0.77612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000044 0.004926 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.657764e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 4 3 8 4 5 9 6 10 7 11 12 7 13 14 15 16 17 18 19 1.9051 1.8963 1.8857 1.5487 1.5668 1.1034 1.5374 1.1015 1.5609 1.1043 1.1036 1.5514 1.1025 1.106 1.1062 1.1033 1.0993 1.1015 1.1017 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 11 4 4 4 7 7 13 5 5 5 6 6 15 2 2 2 17 17 18 2 3 3 3 3 3 3 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 8 4 5 9 5 9 9 3 6 10 6 10 10 7 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 101.0599 114.3973 109.5515 106.997 104.7716 109.9216 111.2674 112.0846 111.3836 103.7112 105.8465 111.4543 112.5264 106.1939 109.3679 111.6613 110.9584 111.6583 107.0343 101.8063 112.5788 109.5808 114.0426 110.6083 108.1082 104.4309 110.22 112.4817 110.0141 112.2593 107.4474 110.8517 105.8964 110.0014 110.2921 110.0968 109.6197 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 8 8 8 3 3 3 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 5 9 17 18 19 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 7 13 14 7 13 14 7 13 14 6 15 16 6 15 16 6 15 16 5 15 16 5 15 16 5 15 76.7361 -165.9947 -45.2609 -64.5266 175.8468 57.4745 -92.757 145.629 22.9833 147.2679 25.6539 -96.9918 27.6272 -93.9868 143.3676 -124.183 116.022 -2.2544 -1.0243 -120.8194 120.9043 117.711 -2.084 -120.3604 -162.2266 75.2469 -45.0968 -40.1626 -162.6891 76.9672 81.7983 -40.7282 -161.0719 -23.5404 94.5844 -145.5326 95.2128 -146.6624 -26.7795 -145.4709 -27.3461 92.5369 38.8381 -79.4273 160.9765 160.3561 42.0907 -77.5055 -77.5461 164.1884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.5822 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.891081 0.000000 2.746679 1.823753 0.000000 1.808704 2.767972 1.533592 0.000000 3.944288 2.717418 1.537415 2.465035 0.000000 2.735485 3.944144 2.462443 1.532768 2.471007 0.000000 3.975687 3.794468 2.478072 2.436330 1.542270 1.538265 0.000000 3.692069 1.806171 2.830115 3.412487 4.178032 4.888428 5.182717 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0.13022 -0.22148 0.04808 0.00888 0.25502 0.02610 -0.15094 0.21844 0.22637 -0.17871 0.12425 -0.06214 -0.10089 -0.02110 0.19982 -1.30791 0.70973 0.27731 0.34071 -0.02673 0.16907 -1.02356 0.26044 1.52011 -0.70797 1.16431 -0.07435 0.38952 -0.14693 0.04711 -0.34494 -0.02627 -0.04477 -0.07707 0.17949 -0.01481 0.00394 -0.03714 -0.07860 0.00425 -0.01352 -0.15934 0.03851 -0.11284 0.04151 -0.00810 -0.01494 0.00086 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 0.74381 1.22406 0.97375 1.01198 1.07888 0.92582 1.80271 1.79324 1.79278 0.22760 0.22824 0.22830 0.91980 0.80083 0.79507 0.97450 0.76090 0.75033 0.74102 1.22740 0.97696 1.00906 1.06889 0.84800 1.79425 1.80130 1.80172 0.21175 0.21059 0.21094 0.64475 0.73627 0.73623 0.43631 0.64853 0.68819 1.17436 0.81406 0.71525 0.71490 0.84034 0.86803 0.90946 0.07870 0.07101 0.28056 1.17451 0.81390 0.73197 0.71196 0.90441 0.81209 0.84361 0.10596 0.09956 0.19209 1.17428 0.81423 0.72410 0.61259 0.86273 0.87682 0.92670 0.08693 0.13371 0.22933 1.17429 0.81421 0.72662 0.59931 0.86720 0.86461 0.93474 0.10261 0.07710 0.24270 1.17428 0.81428 0.72536 0.60502 0.87664 0.86609 0.92271 0.12579 0.10931 0.21766 1.17417 0.81438 0.72163 0.81345 0.91970 0.88810 0.93391 0.20588 0.18326 0.21812 0.50640 0.17661 0.50654 0.17758 0.51458 0.25481 0.51223 0.23488 0.51480 0.24830 0.50967 0.24978 0.51575 0.25904 0.51607 0.25389 0.50782 0.21668 0.50733 0.24193 0.51073 0.22857 0.7224 -0.8474 0.0341 1.1140 -61.4352 -65.7860 -65.0113 -5.1850 2.7040 3.4759 2.6423 -1.7085 -0.9338 -5.1850 2.7040 3.4759 55.3549 27.0687 29.1712 24.3728 21.9322 7.7015 22.1657 8.5783 12.1258 -0.7568 -1041.6687 -699.0833 -276.7921 -6.2775 35.7973 19.4972 103.3985 48.3399 102.5835 -311.3230 -223.4381 -157.8559 43.9898 13.3562 8.3542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5822 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.960295 0.000000 2.871658 1.896309 0.000000 1.905116 2.901813 1.548676 0.000000 4.124398 2.835406 1.566816 2.467926 0.000000 2.851090 4.118028 2.462136 1.537359 2.459726 0.000000 4.133185 3.924601 2.501093 2.397147 1.560904 1.551404 0.000000 3.642825 1.885670 2.919533 3.551520 4.318447 5.019173 5.316325 0.000000 2.814602 2.456993 1.103410 2.186417 2.219595 2.995519 3.241773 2.906673 0.000000 2.416116 2.872809 2.204454 1.101514 3.041695 2.207790 2.843279 3.569847 3.041625 0.000000 4.591076 3.536199 2.195874 3.216415 1.104258 3.014904 2.211077 4.833827 2.333598 3.984071 0.000000 4.973369 2.718121 2.224745 3.238012 1.103639 3.375508 2.219463 4.477060 2.968742 3.523328 1.775226 0.000000 3.211562 4.918193 3.439929 2.209198 3.446131 1.102507 2.239662 5.749678 4.022622 2.485725 4.057279 4.242775 0.000000 2.897723 4.681669 2.835213 2.174050 2.847696 1.106033 2.199564 5.383070 2.969007 3.091293 3.009888 3.906759 1.787973 0.000000 4.635141 4.033811 3.042447 2.794438 2.203097 2.192082 1.106192 5.561324 3.983975 2.806742 3.065395 2.400671 2.490254 3.098688 0.000000 4.954955 4.904842 3.418767 3.380642 2.229543 2.218330 1.103333 6.309520 3.974258 3.904523 2.424772 2.810112 2.731451 2.484359 1.781261 0.000000 2.985388 2.497989 3.138147 3.260238 4.647926 4.789501 5.363583 1.099307 3.199320 3.150017 5.258977 4.951488 5.358423 5.183245 5.569022 6.396602 0.000000 4.671703 2.430406 3.876485 4.546175 5.149115 6.019030 6.200297 1.101502 3.924887 4.409986 5.682227 5.119056 6.716692 6.446219 6.332707 7.205095 1.806009 0.000000 3.715750 2.488128 3.059565 3.864222 4.441954 5.217402 5.559303 1.101738 2.638873 4.167969 4.713615 4.728135 6.050711 5.360225 5.997496 6.452637 1.804056 1.800585 0.000000 1.5189030 1.2357749 0.7290710 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 14395 LenC2= 2938 LenP2D= 9819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.41D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1092.66766616612 -1092.70834158785 -0.040675421735 -1092.84295501700 -0.134613429150 -1092.84505159936 -0.002096582360 -1092.85071230255 -0.005660703183 -1092.85074117242 -0.000028869874 -1092.85075095205 -0.000009779633 -1092.85083653661 -0.000085584561 -1092.85083668036 -0.000000143741 -1092.85083667640 0.000000003955 -1092.85083673167 -0.000000055274 -1092.85083673281 -0.000000001135 -1092.85083673289 -0.000000000085 -1092.85083673291 -0.000000000013 -1092.85083673291 -0.000000000001 -1092.85083673 15 1.089685088470e+03 -3.679186152562e+03 9.492903538946e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25679867. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84207623e-01 -3.33388897e-01 1.34291727e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002309575 0.030454183 -0.022808943 -0.014659429 -0.021589391 0.025270556 0.000508610 -0.002642862 -0.010280881 0.010186864 -0.006544699 0.015082986 0.002803322 -0.016001380 -0.003208576 0.012122824 -0.000488948 0.000388502 0.008211984 -0.006162650 0.007375751 -0.012193090 0.020348114 -0.009773460 0.002830437 0.002717340 0.006386152 -0.000630523 -0.006760773 -0.006419550 -0.000235744 0.001276724 -0.000288360 -0.001206970 0.002680607 -0.000608479 0.000218309 0.001152837 0.000866146 -0.004590898 0.000643607 -0.000575220 -0.000762677 0.000425823 0.000595610 0.001443249 -0.000360185 0.000046965 0.001835237 0.002647089 0.000407904 -0.001771704 -0.000310585 0.002275076 -0.001800228 -0.001484852 -0.004732179 0.030454183 0.009107195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.86313233446 -1092.86324495374 -0.000112619286 -1092.86324429879 0.000000654953 -1092.86324564942 -0.000001350630 -1092.86307752413 0.000168125295 -1092.86307769975 -0.000000175619 -1092.86307768477 0.000000014971 -1092.86307771527 -0.000000030496 -1092.86307771613 -0.000000000863 -1092.86307771619 -0.000000000051 -1092.86307771620 -0.000000000011 -1092.86307771618 0.000000000014 -1092.86307772 12 1.089195419359e+03 -3.653866894915e+03 9.369412536448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25679075. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 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 -100.681924 -88.072685 -9.962467 -9.940090 -9.911118 -9.909217 -9.908857 -9.907186 -9.160757 -7.673460 -6.986055 -6.973120 -6.972994 -5.697026 -5.692286 -5.682053 -0.796952 -0.734995 -0.708121 -0.650585 -0.634619 -0.564690 -0.528227 -0.507724 -0.437754 -0.434477 -0.391220 -0.387812 -0.374238 -0.368776 -0.343113 -0.324591 -0.315863 -0.314225 -0.302632 -0.294209 -0.271339 -0.249702 -0.246033 -0.185852 -0.029032 0.003158 0.022680 0.088653 0.091219 0.097966 0.112785 0.119923 0.134438 0.146174 0.157903 0.166572 0.171893 0.178209 0.183577 0.206769 0.216235 0.232502 0.249813 0.254575 0.263267 0.268265 0.275957 0.291385 0.308087 0.316634 0.349335 0.378350 0.390791 0.400428 0.409425 0.432276 0.441842 0.467398 0.481806 0.497874 0.513067 0.563927 0.624393 0.634100 0.704609 0.718263 0.740486 0.763005 0.805803 0.872958 0.901079 0.935844 0.969459 0.982186 1.007691 1.024254 1.051328 1.079187 1.085424 1.111939 1.113414 1.157587 1.210326 1.213604 1.340979 1.419258 5.150410 5.165521 5.238276 5.913412 5.933427 5.941722 7.392406 8.707643 22.435892 22.541479 22.578624 22.587266 22.646745 22.662819 191.627882 217.587682 137.017074 121.096356 15.958780 15.958716 15.956869 15.957263 15.958083 15.958312 21.398152 18.392999 20.480087 20.496908 20.497101 17.453005 17.460438 17.473874 1.601380 2.453877 1.724353 1.475306 1.821417 1.893413 1.306064 1.390603 1.184881 1.186737 1.123387 1.124656 1.021601 1.038509 1.436802 1.674711 1.424069 1.300774 1.402358 1.264520 1.825289 2.300306 2.233553 1.875128 2.401907 1.791925 2.114238 1.170657 1.195863 1.161312 1.176046 1.216119 1.183194 1.265562 1.367720 1.236999 1.121462 1.230954 1.129935 1.252265 1.204853 1.501078 1.570737 1.363650 1.306006 1.279612 1.420005 1.521388 1.407729 1.289842 1.577431 1.425638 1.776491 2.103573 2.091394 2.348434 2.315939 1.884560 2.287357 2.227097 2.248517 2.485873 2.867697 2.755703 2.771398 2.666940 3.056138 2.910777 2.891711 2.953508 3.000721 3.093415 3.116470 3.073481 2.953182 2.979162 2.622327 2.677299 2.646458 2.696897 2.864711 2.671930 2.753799 2.863533 2.792031 2.890252 13.862225 13.870169 13.881221 16.525053 16.557188 16.529015 29.705662 34.783203 57.418344 57.394468 57.411640 57.408408 57.370885 57.371922 495.152535 561.763538 1.089195419359D+03 PT447.800S 2017-12-15T04:04:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S C C C C C C H H H H H H H H H H H -0.032597 0.207844 -0.466673 -0.390051 -0.441421 -0.403395 -0.437147 -0.872596 0.316994 0.315885 0.230607 0.252891 0.236893 0.240547 0.225218 0.230043 0.275505 0.250748 0.260707 0.00000 -9.90922 -9.90886 -9.90719 -9.16076 -7.67346 -6.98606 -6.97312 -6.97299 -5.69703 -5.69229 -5.68205 -0.79695 -0.73500 -0.70812 -0.65058 -0.63462 -0.56469 -0.52823 -0.50772 -0.43775 -0.43448 -0.39122 -0.38781 -0.37424 -0.36878 -0.34311 -0.32459 -0.31586 -0.31422 -0.30263 -0.29421 -0.27134 -0.24970 -0.24603 -0.18585 -0.02903 0.00316 0.02268 0.08865 0.09122 0.09797 0.11279 0.11992 0.13444 0.14617 0.15790 0.16657 0.17189 0.17821 0.18358 0.20677 0.21623 0.23250 0.24981 0.25457 0.26327 0.26827 0.27596 0.29139 0.30809 0.31663 0.34934 0.37835 0.39079 0.40043 0.40942 0.43228 0.44184 0.46740 0.48181 0.49787 0.51307 0.56393 0.62439 0.63410 0.70461 0.71826 0.74049 0.76300 0.80580 0.87296 0.90108 0.93584 0.96946 0.98219 1.00769 1.02425 1.05133 1.07919 1.08542 1.11194 1.11341 1.15759 1.21033 1.21360 1.34098 1.41926 5.15041 5.16552 5.23828 5.91341 5.93343 5.94172 7.39241 8.70764 22.43589 22.54148 22.57862 22.58727 22.64675 22.66282 191.62788 217.58768 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 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 -100.68192 -88.07269 -9.96247 -9.94009 -9.91112 -9.90922 -9.90886 -9.90719 -9.16076 -7.67346 -6.98606 -6.97312 -6.97299 -5.69703 -5.69229 -5.68205 -0.79695 -0.73500 -0.70812 -0.65058 -0.63462 -0.56469 -0.52823 -0.50772 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0.13046 -0.23505 -1.26103 0.20906 0.76615 -1.05935 -1.08026 0.77168 -0.20403 0.17057 0.38962 0.21335 -0.14700 -0.05853 -0.07558 0.18370 -0.02064 -0.03059 -0.05125 -0.03810 0.02296 -0.01560 -0.15788 0.02341 -0.09071 0.03721 -0.01783 -0.00705 0.00451 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 0.74382 1.22404 0.97403 1.01202 1.08003 0.92868 1.80222 1.78950 1.79584 0.22783 0.22886 0.22842 0.91094 0.74898 0.82935 0.98527 0.72778 0.84484 0.74105 1.22735 0.97772 1.00881 1.07210 0.86576 1.79267 1.80006 1.80221 0.21227 0.21109 0.21110 0.62014 0.71510 0.73849 0.45049 0.66995 0.73007 1.17444 0.81409 0.71432 0.73471 0.81664 0.85593 0.90209 0.09064 0.06546 0.27229 1.17460 0.81391 0.73412 0.71791 0.89136 0.75717 0.86321 0.06678 0.07630 0.22734 1.17431 0.81424 0.72399 0.62779 0.85475 0.86941 0.92623 0.08226 0.12667 0.21563 1.17431 0.81422 0.72771 0.60710 0.86942 0.86181 0.92757 0.11064 0.08909 0.20614 1.17431 0.81429 0.72477 0.62080 0.87319 0.86419 0.91514 0.13230 0.12311 0.18604 1.17428 0.81439 0.72325 0.81296 0.90709 0.86549 0.91859 0.21216 0.18868 0.21376 0.51049 0.19298 0.51044 0.19444 0.51427 0.25700 0.51270 0.24484 0.51338 0.24470 0.50993 0.26275 0.51398 0.26731 0.51431 0.25826 0.50684 0.21786 0.50640 0.24851 0.50752 0.23677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S C C C C C C H H H H H H H H H H H -0.082463 0.153550 -0.440620 -0.322699 -0.415290 -0.388010 -0.428149 -0.830648 0.296535 0.295118 0.228729 0.242466 0.241923 0.227317 0.218712 0.227433 0.275299 0.245091 0.255707 0.00000 3.86869822e-01 -5.00832790e-01 -3.77852469e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9833 -1.2730 -0.0960 1.6114 -61.2523 -66.5618 -64.5817 -5.5261 2.8208 3.0633 2.8796 -2.4299 -0.4498 -5.5261 2.8208 3.0633 60.5621 19.5825 18.4657 26.7640 20.4908 4.3491 24.9774 6.6198 9.2071 0.1144 -1085.0877 -765.1319 -239.5714 -1.7638 35.6326 23.9736 101.4640 48.0480 102.3570 -332.2668 -232.1997 -164.3703 40.3535 12.3527 10.8669 0 -1092.8630777 2.196E-9 9.361E-5 2.140939,-1.8065485,-0.3343905,-4.1085481,2.0971982,2.277452 C01 [X(C6H11Cl1S1)] 0.3868698 -0.5008328 -0.0377852 @ 0.000018100 -0.000161842 0.000103022 -0.000027698 -0.000000505 0.000072014 -0.000152440 -0.000076782 -0.000159878 0.000072139 0.000423061 -0.000116254 0.000099256 -0.000202550 0.000098123 0.000113333 -0.000181019 -0.000049850 -0.000064769 0.000006282 0.000010411 -0.000059285 0.000044300 -0.000123480 -0.000000645 0.000044570 0.000006738 0.000012843 -0.000059440 0.000024505 0.000043681 0.000078964 0.000002097 -0.000053367 0.000032604 -0.000000492 0.000008665 0.000054072 0.000084418 -0.000041795 -0.000015639 0.000129909 -0.000015008 0.000010486 -0.000111043 0.000006489 -0.000056382 -0.000045444 0.000004319 0.000008755 0.000035559 0.000002809 0.000031139 0.000032647 0.000033371 0.000019927 0.000006999 139.5822 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232913 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.5822 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16698.inp" -scrdir="/scratch/" chk=000232913-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 000232913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 (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| 0.000426 0.000125 0.095314 0.038727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.535833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.8671474184 118 260 118 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5822 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.960295 0.000000 2.871658 1.896309 0.000000 1.905117 2.901813 1.548676 0.000000 4.124398 2.835406 1.566816 2.467925 0.000000 2.851090 4.118027 2.462136 1.537358 2.459726 0.000000 4.133185 3.924601 2.501093 2.397146 1.560904 1.551403 0.000000 3.642824 1.885671 2.919533 3.551520 4.318447 5.019173 5.316325 0.000000 2.814602 2.456993 1.103410 2.186417 2.219594 2.995519 3.241773 2.906673 0.000000 2.416116 2.872809 2.204454 1.101515 3.041695 2.207790 2.843279 3.569847 3.041625 0.000000 4.591075 3.536200 2.195874 3.216414 1.104258 3.014903 2.211078 4.833827 2.333597 3.984071 0.000000 4.973368 2.718121 2.224744 3.238012 1.103639 3.375507 2.219464 4.477060 2.968741 3.523328 1.775227 0.000000 3.211562 4.918193 3.439929 2.209198 3.446131 1.102507 2.239662 5.749677 4.022622 2.485724 4.057279 4.242774 0.000000 2.897723 4.681670 2.835214 2.174050 2.847697 1.106034 2.199564 5.383070 2.969008 3.091294 3.009888 3.906759 1.787973 0.000000 4.635141 4.033811 3.042447 2.794438 2.203098 2.192082 1.106192 5.561324 3.983975 2.806742 3.065395 2.400672 2.490254 3.098688 0.000000 4.954955 4.904841 3.418767 3.380642 2.229543 2.218330 1.103333 6.309520 3.974258 3.904523 2.424771 2.810112 2.731451 2.484359 1.781261 0.000000 2.985388 2.497990 3.138148 3.260238 4.647926 4.789501 5.363583 1.099306 3.199321 3.150018 5.258977 4.951488 5.358423 5.183246 5.569022 6.396602 0.000000 4.671702 2.430405 3.876485 4.546174 5.149114 6.019029 6.200297 1.101502 3.924887 4.409986 5.682227 5.119055 6.716692 6.446219 6.332706 7.205094 1.806009 0.000000 3.715749 2.488128 3.059564 3.864221 4.441953 5.217401 5.559303 1.101738 2.638872 4.167969 4.713614 4.728134 6.050711 5.360224 5.997495 6.452636 1.804057 1.800585 0.000000 C6H11ClS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5822 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19ClSCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 1.5189030 1.2357749 0.7290711 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= 3081 NPrTT= 14395 LenC2= 2938 LenP2D= 9819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.41D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1092.68703466482 -1092.71813325649 -0.031098591678 -1092.85209134355 -0.133958087059 -1092.85486338622 -0.002772042666 -1092.86304949653 -0.008186110307 -1092.86312237252 -0.000072875996 -1092.86313961042 -0.000017237895 -1092.86314037736 -0.000000766943 -1092.86314061997 -0.000000242610 -1092.86314076477 -0.000000144802 -1092.86314076012 0.000000004656 -1092.86314077063 -0.000000010516 -1092.86314077129 -0.000000000662 -1092.86314077131 -0.000000000019 -1092.86314077132 -0.000000000002 -1092.86314077 15 1.089195189685e+03 -3.653866405057e+03 9.369409271824e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25679271. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25671382. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.20D-15 1.67D-09 XBig12= 1.02D+02 4.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.20D-15 1.67D-09 XBig12= 1.23D+01 7.37D-01. 57 vectors produced by pass 2 Test12= 5.20D-15 1.67D-09 XBig12= 1.08D-01 4.36D-02. 57 vectors produced by pass 3 Test12= 5.20D-15 1.67D-09 XBig12= 3.37D-05 5.67D-04. 31 vectors produced by pass 4 Test12= 5.20D-15 1.67D-09 XBig12= 1.81D-09 5.93D-06. 3 vectors produced by pass 5 Test12= 5.20D-15 1.67D-09 XBig12= 9.64D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.875 7.820 93.437 -1.034 3.783 63.760 152.469 14.558 158.967 -5.300 14.609 107.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400S 2017-12-15T04:06:26.000+01:00 -100.68193 -88.07270 -9.96247 -9.94009 -9.91112 -9.90922 -9.90886 -9.90719 -9.16076 -7.67347 -6.98606 -6.97312 -6.97300 -5.69704 -5.69230 -5.68207 -0.79696 -0.73500 -0.70812 -0.65059 -0.63462 -0.56469 -0.52823 -0.50772 -0.43776 -0.43448 -0.39122 -0.38782 -0.37424 -0.36878 -0.34312 -0.32459 -0.31586 -0.31422 -0.30263 -0.29421 -0.27134 -0.24971 -0.24604 -0.18587 -0.02904 0.00315 0.02267 0.08864 0.09121 0.09795 0.11278 0.11992 0.13442 0.14618 0.15790 0.16657 0.17190 0.17821 0.18357 0.20677 0.21624 0.23250 0.24982 0.25457 0.26327 0.26825 0.27596 0.29138 0.30806 0.31661 0.34932 0.37834 0.39078 0.40040 0.40942 0.43225 0.44183 0.46738 0.48181 0.49787 0.51305 0.56394 0.62439 0.63409 0.70459 0.71824 0.74048 0.76301 0.80580 0.87295 0.90107 0.93584 0.96946 0.98218 1.00769 1.02425 1.05132 1.07918 1.08542 1.11194 1.11342 1.15758 1.21033 1.21361 1.34097 1.41927 5.15041 5.16551 5.23827 5.91338 5.93345 5.94168 7.39240 8.70765 22.43589 22.54147 22.57862 22.58726 22.64674 22.66281 191.62787 217.58768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S C C C C C C H H H H H H H H H H H -0.082390 0.153593 -0.440552 -0.323002 -0.415355 -0.387877 -0.428189 -0.830671 0.296526 0.295172 0.228751 0.242495 0.241923 0.227303 0.218732 0.227436 0.275302 0.245095 0.255709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S C C C C C C -0.082390 0.153593 -0.144025 -0.027831 0.055891 0.081349 0.017979 -0.054566 0.00000 -4.86102668e-01 -3.75204583e-01 1.56637328e-01 1.02875003e+02 7.81967115e+00 9.34374842e+01 -1.03434954e+00 3.78324360e+00 6.37596194e+01 -27.7497 -12.4174 0.0018 0.0028 0.0038 7.7719 23.0037 56.8638 130.3025 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 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 -17.8997 56.7944 130.2331 145.8632 165.7583 206.5341 273.3409 301.8489 358.4784 451.1172 589.1150 654.5087 666.9782 739.2004 821.1663 874.2081 906.3846 926.5666 947.6639 970.5657 987.9690 1039.3045 1077.5909 1103.8772 1118.6191 1148.0882 1197.8942 1211.8204 1239.0610 1257.4434 1280.0115 1297.3656 1308.0880 1313.0590 1347.3002 1445.4869 1461.1966 1466.0671 1468.4525 1481.1126 3004.0940 3008.5824 3012.2126 3015.5441 3042.7180 3065.4729 3072.9104 3082.7096 3097.1449 3124.4214 3139.3184 2.9277 2.7884 1.1202 3.8402 2.2882 4.3268 3.3132 4.0843 6.4723 3.2519 2.4401 4.2143 3.1376 5.6831 1.7569 1.6771 2.4234 2.3988 2.0799 1.1991 1.2738 1.8829 2.6766 3.5361 1.2832 1.1899 1.2489 1.3459 1.1882 1.2719 1.2054 1.2131 1.4258 1.4300 1.1356 1.0528 1.0537 1.0821 1.0820 1.0943 1.0619 1.0293 1.0627 1.0639 1.0862 1.0998 1.0912 1.1025 1.1016 1.1036 1.1049 0.0006 0.0053 0.0112 0.0481 0.0370 0.1087 0.1459 0.2193 0.4900 0.3899 0.4990 1.0637 0.8224 1.8296 0.6980 0.7552 1.1730 1.2134 1.1005 0.6655 0.7326 1.1983 1.8313 2.5387 0.9460 0.9241 1.0559 1.1645 1.0748 1.1849 1.1636 1.2030 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