Gaussian 09 GINC-KIMIK2029 CBGUSER 000292358 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.55079999999992 0 1 AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13695.inp" -scrdir="/scratch/" chk=000292358.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 13 13 13 10 12 13 12 5 7 17 18 19 8 9 12 8 10 14 11 15 11 16 20 21 22 1.721 1.3779 1.454 1.2102 1.4261 1.4267 1.0363 1.0266 1.0285 1.4003 1.3994 1.489 1.4086 1.4166 1.0926 1.3978 1.0926 1.3935 1.0924 1.0951 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 4 4 18 8 8 9 4 4 8 6 6 7 6 6 11 1 1 7 9 9 10 2 2 3 2 2 2 20 20 21 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 17 17 18 19 19 9 12 12 8 10 10 7 14 14 11 15 15 7 11 11 10 16 16 3 6 6 20 21 22 21 22 22 116.2908 119.466 107.5187 114.922 113.3781 108.0047 106.8395 121.2382 117.2538 121.5079 121.3342 120.5894 117.7886 120.1631 118.6271 121.2011 119.247 120.1404 120.6125 119.973 118.2116 121.8152 119.7455 120.1794 120.075 121.5468 110.4552 127.9979 102.4212 109.4981 109.6624 112.077 112.121 110.7289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 7 7 17 17 5 5 17 17 9 9 12 12 8 8 12 12 8 8 9 9 4 4 10 10 4 4 8 8 6 6 15 15 1 1 7 7 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 3 6 20 21 22 18 19 18 19 8 10 8 10 7 14 7 14 11 15 11 15 2 3 2 3 6 14 6 14 1 11 1 11 10 16 10 16 9 16 9 16 0.2143 -179.8829 -178.969 61.9358 -59.7491 25.9948 -92.1919 -107.3094 134.5039 31.0506 -155.2479 161.1235 -25.175 -0.303 178.6381 179.6674 -1.3916 0.081 -179.771 -179.8881 0.2599 175.6613 -4.4438 -4.3684 175.5265 173.9632 -4.9501 0.0913 -178.822 6.2632 -173.5751 -179.8171 0.3446 0.3495 -179.8054 -179.7993 0.0459 179.5889 -0.2565 -0.5701 179.5846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4580 LenP2D= 15510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.11D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00903 0.00965 0.00977 0.01347 0.01729 0.01826 0.01949 0.01986 0.02024 0.02062 0.02079 0.02108 0.02142 0.02149 0.03072 0.05995 0.10144 0.10630 0.15167 0.15882 0.15973 0.16000 0.16010 0.16027 0.16036 0.16322 0.17040 0.21852 0.22247 0.22535 0.23551 0.24460 0.24998 0.25008 0.25426 0.25824 0.26877 0.29328 0.32936 0.34247 0.34275 0.34435 0.34522 0.34636 0.34650 0.37491 0.39782 0.40812 0.41393 0.42111 0.43081 0.43341 0.43490 0.45336 0.45522 0.46460 0.47851 0.50684 0.89353 RFO step: Lambda=-4.62956987D-07. 1 2 3 0.00079554 0.00000105 0.00000000 0.00001732 0.00001729 0.00001729 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.46223 2.64365 2.79772 2.37529 2.64985 2.63850 1.92726 1.93955 1.93925 2.67343 2.67957 2.81853 2.68433 2.69632 2.06753 2.66765 2.06312 2.65014 2.06718 2.07677 2.08459 2.08451 2.01310 2.16890 2.03116 2.08302 1.99393 1.99378 1.99342 2.10902 2.04342 2.13075 2.13150 2.11341 2.03828 2.11166 2.07159 2.09993 2.07657 2.09600 2.11062 2.06383 2.07683 2.14252 2.08833 2.10805 2.08681 2.13723 1.95762 2.18834 1.82919 1.92509 1.92528 1.94015 1.94066 1.90288 0.00032 -3.14128 -3.13442 1.05909 -1.04405 1.15864 -1.18200 -1.96702 1.97553 0.00995 -3.13148 3.13516 -0.00627 -0.00024 3.14113 3.14140 -0.00042 -0.00021 3.14124 3.14133 -0.00040 -3.13914 0.00243 0.00250 -3.13911 -3.14086 0.00096 0.00058 -3.14079 0.00026 3.14094 -3.14118 -0.00049 0.00031 -3.14155 -3.14115 0.00018 3.14073 -0.00060 0.00005 -3.14128 0.00023 -0.00003 0.00002 0.00026 0.00025 -0.00010 -0.00001 0.00004 0.00006 0.00001 0.00002 -0.00009 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00008 -0.00005 0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 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 0.00047 0.00030 0.00009 0.00057 0.00054 -0.00007 -0.00001 0.00004 -0.00002 0.00009 0.00008 -0.00042 -0.00001 0.00013 -0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00024 -0.00015 -0.00040 0.00027 -0.00074 -0.00077 0.00016 -0.00008 0.00013 -0.00005 0.00012 -0.00003 -0.00008 0.00008 -0.00010 0.00002 0.00003 0.00000 -0.00003 -0.00010 0.00006 0.00004 0.00001 0.00007 -0.00008 -0.00022 0.00023 -0.00001 -0.00004 0.00002 0.00001 0.00005 0.00006 -0.00009 0.00004 -0.00016 -0.00002 -0.00007 0.00002 0.00009 0.00146 -0.00128 0.00009 -0.00095 -0.00065 0.00044 0.00074 0.00007 -0.00003 0.00008 -0.00002 -0.00006 -0.00014 -0.00007 -0.00015 0.00023 0.00002 0.00023 0.00003 0.00031 0.00041 0.00002 0.00012 -0.00023 -0.00041 0.00005 -0.00012 -0.00004 -0.00013 0.00004 -0.00006 -0.00004 0.00005 0.00014 0.00023 0.00037 -0.00021 0.00001 -0.00003 0.00049 -0.00024 -0.00004 0.00008 0.00022 -0.00001 0.00001 -0.00006 -0.00005 -0.00007 0.00005 0.00005 0.00000 -0.00009 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00005 0.00014 -0.00012 0.00005 -0.00063 0.00009 -0.00005 -0.00004 -0.00002 0.00013 -0.00011 -0.00004 -0.00016 0.00021 -0.00001 -0.00002 0.00003 -0.00013 -0.00015 0.00027 -0.00019 0.00006 0.00013 -0.00010 0.00005 0.00005 -0.00009 -0.00011 -0.00010 0.00011 0.00010 0.00008 0.00022 0.00005 -0.00003 -0.00005 -0.00001 0.00149 0.00253 -0.00089 0.00015 -0.00095 -0.00125 0.00150 0.00119 -0.00010 0.00002 -0.00004 0.00008 -0.00004 0.00023 -0.00011 0.00017 0.00037 0.00019 0.00044 0.00026 -0.00017 -0.00030 0.00012 -0.00001 -0.00014 0.00030 -0.00042 0.00001 0.00017 0.00036 -0.00011 0.00009 0.00028 0.00009 -0.00015 -0.00035 0.00084 0.00009 0.00010 0.00054 0.00104 -0.00031 -0.00005 0.00012 0.00021 0.00008 0.00009 -0.00048 -0.00006 0.00006 0.00005 0.00001 0.00001 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 -0.00031 -0.00011 -0.00035 0.00051 -0.00086 -0.00073 -0.00047 0.00000 0.00009 -0.00009 0.00010 0.00010 -0.00020 0.00004 -0.00026 0.00022 0.00002 -0.00002 0.00000 -0.00022 -0.00009 0.00031 -0.00018 0.00013 0.00005 -0.00032 0.00028 0.00004 -0.00013 -0.00009 -0.00009 0.00016 0.00016 -0.00001 0.00026 -0.00012 -0.00006 -0.00012 0.00001 0.00158 0.00398 -0.00216 0.00024 -0.00190 -0.00190 0.00194 0.00194 -0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00009 -0.00018 0.00002 0.00060 0.00021 0.00067 0.00028 0.00014 0.00011 0.00014 0.00011 -0.00037 -0.00011 -0.00037 -0.00011 0.00013 0.00023 -0.00007 0.00003 0.00024 0.00014 -0.00002 -0.00012 3.46307 2.64374 2.79782 2.37583 2.65089 2.63819 1.92721 1.93967 1.93945 2.67350 2.67966 2.81805 2.68427 2.69637 2.06758 2.66766 2.06312 2.65001 2.06716 2.07676 2.08458 2.08450 2.01279 2.16879 2.03080 2.08353 1.99307 1.99305 1.99295 2.10902 2.04351 2.13066 2.13159 2.11351 2.03808 2.11170 2.07133 2.10015 2.07659 2.09597 2.11062 2.06361 2.07675 2.14283 2.08815 2.10818 2.08686 2.13692 1.95790 2.18837 1.82905 1.92500 1.92519 1.94031 1.94082 1.90287 0.00058 -3.14140 -3.13448 1.05897 -1.04404 1.16022 -1.17802 -1.96918 1.97578 0.00805 -3.13338 3.13710 -0.00433 -0.00027 3.14112 3.14144 -0.00036 -0.00032 3.14133 3.14115 -0.00038 -3.13855 0.00264 0.00317 -3.13883 -3.14072 0.00108 0.00071 -3.14067 -0.00011 3.14083 -3.14155 -0.00060 0.00043 -3.14132 -3.14122 0.00021 3.14097 -0.00046 0.00003 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000051 0.004605 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.041082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 13 13 13 10 12 13 12 5 7 17 18 19 8 9 12 8 10 14 11 15 11 16 20 21 22 1.8321 1.399 1.4805 1.2569 1.4022 1.3962 1.0199 1.0264 1.0262 1.4147 1.418 1.4915 1.4205 1.4268 1.0941 1.4117 1.0918 1.4024 1.0939 1.099 1.1031 1.1031 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 12 5 5 7 4 4 18 8 8 9 4 4 8 6 6 7 6 6 11 1 1 7 9 9 10 2 2 3 2 2 2 20 20 21 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 17 17 18 19 19 9 12 12 8 10 10 7 14 14 11 15 15 7 11 11 10 16 16 3 6 6 20 21 22 21 22 22 115.3421 124.2688 116.3768 119.3483 114.2439 114.2349 114.2144 120.8377 117.0795 122.0828 122.1258 121.0896 116.7846 120.9893 118.6935 120.3172 118.9786 120.0918 120.9297 118.2489 118.9938 122.7573 119.6525 120.7823 119.5652 122.4544 112.1631 125.3825 104.8046 110.2996 110.3103 111.1627 111.1918 109.0269 -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 = 0.0001|-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 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 13 13 12 12 12 7 7 17 17 5 5 17 17 9 9 12 12 8 8 12 12 8 8 9 9 4 4 10 10 4 4 8 8 6 6 15 15 1 1 7 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 12 12 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 3 6 20 21 22 18 19 18 19 8 10 8 10 7 14 7 14 11 15 11 15 2 3 2 3 6 14 6 14 1 11 1 11 10 16 10 16 9 16 9 0.0184 -179.9823 -179.589 60.6814 -59.8195 66.385 -67.7235 -112.7017 113.1898 0.5702 -179.4204 179.6314 -0.3591 -0.0138 179.9733 179.9889 -0.024 -0.0123 179.9798 179.9849 -0.023 -179.8598 0.1395 0.143 -179.8578 -179.9579 0.0553 0.0331 -179.9538 0.0149 179.9629 -179.9761 -0.0281 0.0175 -179.9974 -179.9746 0.0105 179.9507 -0.0346 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.55079999999992 AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.615231 0.000000 6.777405 2.260159 0.000000 3.017498 6.075437 5.221476 0.000000 4.350477 6.507333 5.186202 1.426078 0.000000 4.493690 2.355859 2.429148 3.745803 4.325171 0.000000 2.721133 4.789498 4.298205 1.426698 2.463902 2.434563 0.000000 4.011775 3.639095 2.891263 2.471813 2.934841 1.400260 1.408621 0.000000 3.983393 2.705403 3.660051 4.256432 5.148773 1.399447 2.833878 2.439602 0.000000 1.721024 4.941296 5.077754 2.469628 3.727696 2.772948 1.416572 2.418978 2.414247 0.000000 2.677943 4.102618 4.837009 3.752268 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6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.807323 0.000000 6.887947 2.329001 0.000000 3.043839 6.127492 5.181687 0.000000 4.428120 6.559504 5.128404 1.402241 0.000000 4.624668 2.399155 2.444496 3.754626 4.355668 0.000000 2.804838 4.866580 4.293345 1.396233 2.473982 2.467508 0.000000 4.112778 3.690822 2.872946 2.465084 2.941541 1.414717 1.420487 0.000000 4.115612 2.773997 3.713694 4.269005 5.202202 1.417967 2.872956 2.463465 0.000000 1.832133 5.015524 5.088225 2.458201 3.769494 2.792543 1.426830 2.424938 2.432770 0.000000 2.795400 4.185464 4.880965 3.753577 4.956196 2.437822 2.483535 2.827158 1.411659 1.402396 0.000000 6.115030 1.398961 1.256948 4.943635 5.232769 1.491500 3.802857 2.479335 2.545945 4.282996 3.823478 0.000000 8.270838 1.480489 2.721330 7.375003 7.626319 3.759028 6.194712 4.909922 4.254261 6.465149 5.665834 2.433502 0.000000 4.990862 4.020478 2.520230 2.725666 2.637819 2.164430 2.187198 1.094090 3.442759 3.429665 3.920886 2.644751 4.997857 0.000000 4.979203 2.424759 4.031473 5.360740 6.270347 2.180578 3.964643 3.449889 1.091754 3.428698 2.183804 2.775963 3.823347 4.336505 0.000000 2.904121 4.848308 5.854068 4.620161 5.905014 3.438153 3.463413 3.920828 2.184033 2.162688 1.093904 4.724008 6.304259 5.014682 2.532642 0.000000 2.555201 6.957745 6.166720 1.019863 2.068115 4.559741 2.094136 3.377356 4.840555 2.653840 4.051946 5.845952 8.262720 3.738670 5.917962 4.740005 0.000000 4.974989 6.469375 4.900873 2.049793 1.026367 4.403888 2.855432 3.041510 5.360895 4.181014 5.260801 5.123850 7.448651 2.561762 6.390749 6.242711 2.748524 0.000000 4.982343 6.483105 4.908458 2.049566 1.026205 4.416012 2.863348 3.050823 5.374511 4.191056 5.273481 5.135168 7.461343 2.566822 6.405276 6.255737 2.750749 1.723520 0.000000 8.753462 2.056961 3.788354 8.178484 8.546794 4.455681 6.923180 5.729493 4.644219 7.002530 6.029978 3.314228 1.098979 5.947535 3.972876 6.505219 9.014677 8.399001 8.414801 0.000000 8.645565 2.131173 2.709835 7.541811 7.677270 4.108587 6.442563 5.115716 4.756597 6.834476 6.140811 2.729331 1.103118 5.065958 4.433796 6.835744 8.460966 7.563492 7.366577 1.816576 0.000000 8.644074 2.131275 2.698099 7.533947 7.663627 4.105046 6.436900 5.108608 4.758342 6.832661 6.142363 2.723209 1.103078 5.055522 4.439293 6.839686 8.452843 7.340837 7.559026 1.816858 1.796399 0.000000 1.2818449 0.3640848 0.2845459 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= 151 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4572 LenP2D= 15419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.46D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1029.17439794852 -1029.16103192589 0.013366022629 -1029.34058771666 -0.179555790769 -1029.28448538244 0.056102334216 -1029.41375779845 -0.129272416006 -1029.42183761668 -0.008079818227 -1029.42276952251 -0.000931905837 -1029.42290569598 -0.000136173471 -1029.42290989450 -0.000004198514 -1029.42291536596 -0.000005471457 -1029.42291522658 0.000000139371 -1029.42291553332 -0.000000306733 -1029.42291559757 -0.000000064258 -1029.42291563420 -0.000000036628 -1029.42291563550 -0.000000001301 -1029.42291563554 -0.000000000033 -1029.42291563558 -0.000000000042 -1029.42291563555 0.000000000025 -1029.42291564 18 1.026158628003e+03 -4.133006299231e+03 1.222608363746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37358601e-01 3.42844720e-01 -1.48324057e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.046248937 0.016396153 -0.000838563 0.002604359 0.018872887 0.000688377 -0.009998279 -0.069840952 -0.002221835 0.007859608 0.015283363 -0.020970058 -0.009120843 -0.014275753 0.013970135 -0.009706405 -0.009541040 -0.000776164 0.011288375 -0.010581680 0.010585965 0.003479186 -0.006487368 -0.001569232 -0.007232649 0.012370218 0.000216134 -0.028851386 -0.011087962 0.000651012 -0.003912980 0.006455647 -0.001083533 0.018042566 0.054988035 0.001432814 -0.002609387 0.005752360 0.000168683 0.000011331 -0.001333584 0.000364908 0.000327536 -0.001046029 0.000139071 0.001417494 0.000902877 -0.000322382 -0.007365819 0.002955719 0.007957051 -0.000968815 0.003435956 -0.011049112 0.004524270 -0.004746832 0.002337683 -0.007039845 -0.000781967 0.000255106 -0.004440636 -0.003927756 0.003068675 -0.004556618 -0.003762291 -0.003004734 0.069840952 0.014888846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.43886570199 -1029.43892481977 -0.000059117787 -1029.43892477125 0.000000048521 -1029.43892530944 -0.000000538185 -1029.43892588812 -0.000000578681 -1029.43892595085 -0.000000062729 -1029.43892595266 -0.000000001808 -1029.43892595282 -0.000000000162 -1029.43892595285 -0.000000000031 -1029.43892595287 -0.000000000017 -1029.43892595 10 1.025481677549e+03 -4.108732613449e+03 1.211038194857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -100.716307 -18.809506 -18.760308 -14.049207 -14.026237 -10.030472 -9.973446 -9.970794 -9.952678 -9.933030 -9.926252 -9.918594 -9.915412 -9.195242 -7.020711 -7.007320 -7.007213 -1.008955 -0.930293 -0.919931 -0.820603 -0.773410 -0.745471 -0.697684 -0.677635 -0.649463 -0.576654 -0.567104 -0.531633 -0.496394 -0.479490 -0.475376 -0.448679 -0.436483 -0.425507 -0.421599 -0.400294 -0.395287 -0.379002 -0.373933 -0.354207 -0.345320 -0.334419 -0.305677 -0.297448 -0.284959 -0.282661 -0.259165 -0.233362 -0.231078 -0.217885 -0.189208 -0.088066 -0.039898 -0.026754 0.004271 0.041166 0.043437 0.082616 0.092662 0.103499 0.113983 0.124983 0.134712 0.153029 0.154201 0.159495 0.170973 0.189100 0.196071 0.205975 0.223307 0.231227 0.240471 0.246521 0.264830 0.270706 0.283343 0.301109 0.302113 0.307879 0.329956 0.333059 0.340858 0.354752 0.373948 0.378670 0.382722 0.387627 0.397643 0.410714 0.434865 0.436045 0.449153 0.459505 0.488293 0.489484 0.501777 0.522462 0.527991 0.536922 0.569669 0.602762 0.607938 0.633989 0.637028 0.674240 0.686089 0.693295 0.709804 0.722364 0.735317 0.766398 0.821062 0.822601 0.837675 0.857625 0.880648 0.897801 0.909753 0.936239 0.954589 0.969106 1.006243 1.032831 1.041387 1.068328 1.083038 1.110012 1.116770 1.138913 1.202822 1.240443 1.275385 1.324616 1.436062 1.483782 1.659945 1.739159 5.866003 5.900786 5.916066 8.816197 22.243256 22.481220 22.505528 22.564936 22.596601 22.655241 22.698723 22.768147 31.395420 31.497326 41.507418 41.552847 217.718828 137.016896 29.116030 29.117172 22.047829 22.050771 15.956266 15.955806 15.955381 15.958508 15.953873 15.954759 15.953632 15.954646 21.398238 20.479652 20.497025 20.497795 2.485360 2.815130 1.957497 1.969425 2.232508 1.963339 1.887853 1.690529 1.810507 1.786890 1.577436 1.540583 1.644107 1.639518 1.314679 1.473328 1.821692 1.292279 1.672725 1.275914 2.094480 1.620693 1.115446 1.390335 1.708579 1.586900 2.160784 1.954969 2.346155 1.333599 2.293659 1.588842 2.454406 1.766851 1.609564 1.864643 1.539212 2.698899 2.036181 2.042436 1.550565 1.603715 1.246462 1.881666 1.420639 1.942748 1.338165 1.514009 1.468865 1.846712 1.102608 1.719952 1.304276 1.777306 1.199822 1.438100 1.385424 2.209721 1.288766 1.956219 2.103414 1.337885 1.046088 1.775990 1.400679 1.540750 1.827025 2.026912 2.085267 1.872686 1.537894 1.507490 2.481864 2.271908 2.724260 1.585670 1.999121 2.423604 2.257057 1.599388 1.988706 2.801523 1.791318 2.395230 2.453523 1.975901 2.741039 2.647191 2.592675 2.572230 2.525347 2.948880 2.832021 2.673466 2.565668 2.830331 2.700684 2.596654 2.917099 2.686752 2.893167 2.754363 3.119841 2.747287 2.979144 3.077732 2.872257 3.106738 2.506708 2.848482 2.933684 2.801860 2.985305 3.348555 2.859075 3.011579 3.221208 2.955867 3.025742 3.834388 5.056898 5.412717 16.517674 16.580001 16.513749 34.867184 57.411390 57.409124 57.390740 57.406792 57.404550 57.391287 57.397783 57.382434 80.085644 80.057274 105.848811 105.840356 561.945095 1.025481677549D+03 PT1086.300S 2018-04-10T03:22:10.000+02:00 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 Cl O O N N C C C C C C C C H H H H H H H H H 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154 155 156 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 -100.71631 -18.80951 -18.76031 -14.04921 -14.02624 -10.03047 -9.97345 -9.97079 -9.95268 -9.93303 -9.92625 -9.91859 -9.91541 -9.19524 -7.02071 -7.00732 -7.00721 -1.00895 -0.93029 -0.91993 -0.82060 -0.77341 -0.74547 -0.69768 -0.67764 -0.64946 -0.57665 -0.56710 -0.53163 -0.49639 -0.47949 -0.47538 -0.44868 -0.43648 -0.42551 -0.42160 -0.40029 -0.39529 -0.37900 -0.37393 -0.35421 -0.34532 -0.33442 -0.30568 -0.29745 -0.28496 -0.28266 -0.25917 -0.23336 -0.23108 -0.21788 -0.18921 -0.08807 -0.03990 -0.02675 0.00427 0.04117 0.04344 0.08262 0.09266 0.10350 0.11398 0.12498 0.13471 0.15303 0.15420 0.15949 0.17097 0.18910 0.19607 0.20597 0.22331 0.23123 0.24047 0.24652 0.26483 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97466 1.01021 1.08674 0.93312 1.78487 1.80011 1.80252 0.22867 0.22747 0.22787 0.69575 0.88980 0.91453 0.62252 0.91171 0.97999 1.13240 0.85929 0.95066 0.89481 0.97414 1.18047 1.26087 0.16783 0.38883 0.47647 1.13253 0.85916 0.97463 0.85894 1.29766 1.05633 1.02224 0.44051 0.23065 0.38679 1.15904 0.83135 0.81040 0.71954 0.98488 0.86886 1.25808 0.17694 0.11768 0.49024 1.15926 0.83129 0.83544 0.74117 1.25640 0.83943 0.97551 0.53633 0.16605 0.19384 1.17434 0.81391 0.75513 0.45237 0.88731 0.92627 0.79838 -0.09833 -0.23068 0.23143 1.17438 0.81397 0.76722 0.27804 0.89294 0.88614 0.79991 -0.13261 -0.27192 0.18904 1.17430 0.81402 0.74406 0.56170 0.89144 0.95263 0.79095 0.11928 0.23517 0.25693 1.17435 0.81407 0.74951 0.56383 0.93109 0.91862 0.76943 0.11482 0.10320 0.23483 1.17444 0.81395 0.73938 0.70976 0.76639 0.90848 0.87048 0.02792 0.05877 0.26977 1.17438 0.81408 0.75429 0.51473 0.90635 0.94341 0.76872 -0.04854 0.13845 0.23256 1.17462 0.81384 0.80377 0.25080 0.88121 0.83512 0.73155 0.06329 0.09615 0.17905 1.17437 0.81432 0.75172 0.67097 0.69270 0.95673 0.97898 0.07520 0.18168 0.20428 0.50770 0.21456 0.51093 0.21438 0.51125 0.23556 0.48900 0.18951 0.49724 0.20285 0.49730 0.20243 0.51313 0.25419 0.50972 0.24792 0.50966 0.24777 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 Cl O O N N C C C C C C C C H H H H H H H H H -0.058401 -0.285750 -0.259436 -0.416999 -0.534715 0.289861 0.602886 -0.540465 -0.373749 -0.339329 -0.198438 0.170602 -0.500961 0.277740 0.274691 0.253195 0.321485 0.299906 0.300273 0.232677 0.242361 0.242569 0.00000 -4.75925911e-01 5.75503306e-02 1.19913384e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2097 0.1463 0.0305 1.2189 -75.2764 -80.2255 -83.2763 -6.2825 -0.4242 0.3289 4.3163 -0.6328 -3.6835 -6.2825 -0.4242 0.3289 -171.5787 -26.5280 12.9730 -20.6813 2.8407 7.6296 -30.0878 -20.5747 4.9292 -0.4528 -3040.9009 -1000.5804 -101.6473 -114.1317 53.4050 -154.0508 -6.6100 60.6191 -5.5046 -844.7149 -581.3885 -190.0164 -8.0415 24.5760 -50.7460 0 -1029.438926 4.377E-9 1.037E-4 3.2090585,-0.4704364,-2.7386221,-4.6708816,-0.3154148,0.2445051 C01 [X(C8H9Cl1N2O2)] -0.4759259 0.0575503 0.0119913 @ 0.000212486 0.000076877 -0.000000493 0.000022691 -0.000011590 -0.000018542 -0.000082976 -0.000251680 -0.000018536 -0.000080825 0.000386502 -0.000014177 0.000100639 -0.000244647 -0.000026962 -0.000087043 -0.000079026 -0.000007898 0.000118118 -0.000112058 0.000006812 0.000067115 0.000027795 -0.000000101 -0.000010189 -0.000002509 -0.000005546 -0.000371000 -0.000082427 0.000004584 0.000093602 0.000052787 0.000000716 0.000148137 0.000341111 0.000044770 -0.000068663 -0.000032620 -0.000001005 -0.000032251 -0.000011112 -0.000000165 -0.000002551 -0.000002304 0.000003253 -0.000000180 -0.000009117 0.000006479 0.000012038 -0.000048396 0.000010684 -0.000038551 0.000001355 -0.000025237 -0.000055876 -0.000005722 0.000047711 0.000021435 0.000006421 -0.000002348 0.000017335 -0.000000592 -0.000007683 0.000016510 0.000000954 0.000003682 191.55079999999992 AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292358 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14261.inp" -scrdir="/scratch/" chk=000292358-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000430 0.000122 0.027048 0.007245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.508810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.7738377567 156 360 156 52 52 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 22 22 22 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 0 191.55079999999992 AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.807323 0.000000 6.887947 2.329001 0.000000 3.043839 6.127492 5.181687 0.000000 4.428120 6.559504 5.128403 1.402241 0.000000 4.624668 2.399155 2.444495 3.754626 4.355667 0.000000 2.804838 4.866580 4.293345 1.396232 2.473981 2.467507 0.000000 4.112778 3.690821 2.872945 2.465084 2.941542 1.414716 1.420488 0.000000 4.115613 2.773997 3.713694 4.269005 5.202202 1.417968 2.872956 2.463465 0.000000 1.832133 5.015524 5.088225 2.458200 3.769493 2.792543 1.426829 2.424938 2.432771 0.000000 2.795400 4.185464 4.880965 3.753576 4.956195 2.437821 2.483535 2.827157 1.411659 1.402396 0.000000 6.115031 1.398961 1.256947 4.943635 5.232769 1.491501 3.802858 2.479335 2.545946 4.282997 3.823478 0.000000 8.270838 1.480489 2.721330 7.375003 7.626319 3.759028 6.194712 4.909922 4.254261 6.465149 5.665834 2.433502 0.000000 4.990862 4.020478 2.520230 2.725666 2.637819 2.164430 2.187198 1.094090 3.442759 3.429665 3.920886 2.644751 4.997858 0.000000 4.979203 2.424759 4.031472 5.360740 6.270346 2.180578 3.964644 3.449889 1.091753 3.428699 2.183804 2.775963 3.823347 4.336505 0.000000 2.904122 4.848307 5.854067 4.620161 5.905013 3.438152 3.463414 3.920828 2.184032 2.162688 1.093904 4.724008 6.304259 5.014682 2.532642 0.000000 2.555201 6.957745 6.166721 1.019863 2.068115 4.559741 2.094136 3.377357 4.840556 2.653840 4.051946 5.845952 8.262721 3.738671 5.917962 4.740006 0.000000 4.974989 6.469375 4.900874 2.049794 1.026367 4.403888 2.855433 3.041511 5.360895 4.181013 5.260801 5.123850 7.448652 2.561763 6.390749 6.242711 2.748525 0.000000 4.982343 6.483105 4.908458 2.049567 1.026204 4.416011 2.863348 3.050824 5.374512 4.191056 5.273481 5.135169 7.461343 2.566822 6.405276 6.255737 2.750750 1.723520 0.000000 8.753462 2.056961 3.788354 8.178484 8.546793 4.455681 6.923180 5.729492 4.644218 7.002530 6.029978 3.314227 1.098978 5.947535 3.972876 6.505218 9.014677 8.399001 8.414801 0.000000 8.645565 2.131173 2.709835 7.541811 7.677270 4.108588 6.442563 5.115716 4.756597 6.834476 6.140811 2.729331 1.103118 5.065958 4.433797 6.835744 8.460966 7.563492 7.366577 1.816576 0.000000 8.644074 2.131275 2.698100 7.533947 7.663627 4.105046 6.436900 5.108608 4.758342 6.832661 6.142362 2.723209 1.103078 5.055523 4.439293 6.839686 8.452843 7.340837 7.559026 1.816858 1.796399 0.000000 C8H9ClN2O2 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 0 191.55079999999992 AuxInfo=1/0/N:13,9,11,8,6,10,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22ClOO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s1s7;s9s10;s2s3s6;s2;s8;s9;s11;s4;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2818452 0.3640847 0.2845459 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= 5050 NPrTT= 25499 LenC2= 4572 LenP2D= 15419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.46D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1029.19463804359 -1029.09453219189 0.100105851704 -1029.31778109213 -0.223248900245 -1029.28326308303 0.034518009103 -1029.41084576194 -0.127582678912 -1029.43734998529 -0.026504223348 -1029.43864070896 -0.001290723673 -1029.43903649152 -0.000395782556 -1029.43906824823 -0.000031756710 -1029.43907122562 -0.000002977391 -1029.43896843493 0.000102790694 -1029.43896843695 -0.000000002020 -1029.43896851648 -0.000000079538 -1029.43896866414 -0.000000147658 -1029.43896870883 -0.000000044693 -1029.43896871040 -0.000000001564 -1029.43896871047 -0.000000000068 -1029.43896871049 -0.000000000020 -1029.43896871050 -0.000000000012 -1029.43896871 19 1.025481494582e+03 -4.108732483675e+03 1.211038182626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 3.91D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.37D+02 2.90D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 5.19D-01 8.98D-02. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 5.92D-04 3.31D-03. 56 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.72D-07 4.93D-05. 11 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.52D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.96D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.450 0.097 133.134 -0.014 -0.061 55.447 322.523 -5.310 288.402 -0.076 -0.307 81.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801.800S 2018-04-10T03:25:43.000+02:00 -100.71630 -18.80950 -18.76030 -14.04921 -14.02624 -10.03046 -9.97345 -9.97080 -9.95268 -9.93304 -9.92626 -9.91861 -9.91542 -9.19524 -7.02071 -7.00731 -7.00721 -1.00895 -0.93029 -0.91993 -0.82061 -0.77342 -0.74547 -0.69768 -0.67764 -0.64946 -0.57665 -0.56711 -0.53164 -0.49640 -0.47949 -0.47538 -0.44868 -0.43648 -0.42550 -0.42160 -0.40029 -0.39529 -0.37900 -0.37394 -0.35421 -0.34532 -0.33442 -0.30567 -0.29745 -0.28495 -0.28266 -0.25916 -0.23336 -0.23107 -0.21789 -0.18921 -0.08807 -0.03990 -0.02676 0.00427 0.04117 0.04344 0.08262 0.09267 0.10350 0.11397 0.12498 0.13471 0.15303 0.15420 0.15949 0.17096 0.18910 0.19609 0.20598 0.22332 0.23121 0.24045 0.24649 0.26473 0.27070 0.28334 0.30111 0.30210 0.30785 0.32995 0.33305 0.34086 0.35475 0.37395 0.37855 0.38273 0.38764 0.39765 0.41070 0.43486 0.43603 0.44910 0.45945 0.48830 0.48949 0.50180 0.52246 0.52797 0.53693 0.56968 0.60276 0.60796 0.63399 0.63706 0.67427 0.68613 0.69329 0.70981 0.72240 0.73533 0.76643 0.82107 0.82262 0.83768 0.85761 0.88065 0.89782 0.90974 0.93623 0.95458 0.96910 1.00625 1.03285 1.04138 1.06832 1.08303 1.11000 1.11677 1.13895 1.20280 1.24045 1.27539 1.32461 1.43607 1.48378 1.65995 1.73917 5.86598 5.90075 5.91612 8.81619 22.24325 22.48122 22.50552 22.56493 22.59659 22.65523 22.69871 22.76814 31.39541 31.49732 41.50743 41.55286 217.71883 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 Cl O O N N C C C C C C C C H H H H H H H H H -0.058425 -0.285743 -0.259478 -0.417050 -0.534689 0.289812 0.602870 -0.540633 -0.373662 -0.339277 -0.198420 0.170705 -0.500999 0.277806 0.274673 0.253200 0.321500 0.299912 0.300280 0.232704 0.242346 0.242567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.058425 -0.285743 -0.259478 -0.095550 0.065503 0.289812 0.602870 -0.262827 -0.098989 -0.339277 0.054780 0.170705 0.216618 0.00000 -4.67788563e-01 -1.05059766e-01 7.54592284e-03 1.82450425e+02 9.67674506e-02 1.33133966e+02 -1.43341521e-02 -6.05023213e-02 5.54469343e+01 -6.4108 0.0007 0.0015 0.0021 7.5088 8.9498 43.9784 65.8329 78.3106 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 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 43.8249 65.8131 78.2794 97.2795 113.1964 145.7925 180.6719 207.3583 243.0969 278.9037 299.4214 308.9081 313.5905 432.0567 442.2439 482.9496 505.6752 551.0351 563.2478 593.7763 621.0775 689.7937 708.2795 737.9666 753.3275 822.4158 866.6010 914.8685 952.3343 974.5921 1008.4616 1082.6653 1113.8664 1131.7059 1147.6794 1167.6050 1219.6820 1251.7195 1262.9076 1311.0167 1382.9751 1421.5879 1436.0160 1446.8404 1450.5012 1463.5944 1490.2868 1578.8900 1608.1872 1624.7814 1666.3363 3003.7013 3104.7405 3147.7885 3160.4643 3162.8003 3193.0167 3416.5929 3543.6025 3558.8920 3.0704 2.4239 1.8966 4.2201 4.6853 4.1920 6.2190 3.4131 5.9010 10.5612 6.0685 1.1855 4.5719 4.8048 3.2973 8.4541 5.8129 2.2969 1.3980 1.5005 6.3683 6.8276 4.9423 3.0942 6.2003 1.4374 6.8387 1.5475 1.3551 5.1153 7.1462 2.3251 1.2636 1.8607 1.4787 2.5511 2.3833 1.1708 1.7626 2.5016 3.9561 1.3136 4.2418 2.0919 1.0501 1.0531 2.1268 5.7061 7.0410 8.7847 1.0914 1.0296 1.1044 1.1047 1.0904 1.0901 1.0958 1.0405 1.1039 1.0781 0.0035 0.0062 0.0068 0.0235 0.0354 0.0525 0.1196 0.0865 0.2055 0.4840 0.3206 0.0667 0.2649 0.5285 0.3800 1.1618 0.8758 0.4109 0.2613 0.3117 1.4473 1.9141 1.4608 0.9928 2.0731 0.5728 3.0259 0.7631 0.7241 2.8626 4.2820 1.6057 0.9237 1.4041 1.1476 2.0491 2.0889 1.0808 1.6563 2.5333 4.4581 1.5641 5.1537 2.5801 1.3017 1.3291 2.7830 8.3809 10.7289 13.6637 1.7855 5.4730 6.2723 6.4490 6.4172 6.4246 6.5822 7.1560 8.1674 8.0451 2.3486 0.2879 1.5477 3.6420 0.7734 3.2102 0.5341 5.9155 12.2685 1.0127 0.4544 0.1737 14.2783 12.2109 2.5962 4.4771 16.9280 67.5258 282.5948 123.4380 19.4772 2.5225 4.2805 25.8604 7.2027 25.0307 15.0552 24.4828 0.7729 49.0654 91.2000 116.0984 0.0386 3.6841 51.2763 57.1463 210.7319 0.1325 48.0124 56.4572 67.5566 13.1319 137.3237 24.4083 14.3033 9.9949 64.8512 39.1514 190.8817 104.4640 20.7632 42.0919 27.2330 16.1644 2.0697 2.8782 0.8283 3.0979 1.1672 60.9627 17 8 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