Gaussian 09 GINC-KIMIK2066 CBGUSER 000035582 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.82309999999995 0 1 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21890.inp" -scrdir="/scratch/" chk=000035582.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035582 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 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 18 18 18 11 14 14 15 14 16 15 16 12 13 19 20 21 22 23 24 25 18 17 1.8107 1.8086 1.8099 1.8106 1.8085 1.8097 1.4243 1.3692 1.3454 1.3427 1.3456 1.3428 1.3428 1.3427 1.521 1.5212 1.0988 1.0942 1.0954 1.0956 1.0949 1.0924 1.0962 1.491 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 14 14 15 7 7 7 12 12 13 11 11 11 20 20 21 11 11 11 23 23 24 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 16 16 12 13 19 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 9 9 10 18 18 10 17 17 2 3 16 3 16 16 5 6 15 6 15 15 116.7018 113.6051 113.5946 113.3679 109.2226 109.2171 110.518 111.8759 106.6121 109.3753 111.4371 110.3604 110.9067 108.6349 108.7034 106.6477 110.8839 112.9364 110.5164 107.774 108.2273 106.2796 116.8947 116.9387 126.1665 126.6297 116.6757 116.6947 126.6362 116.6723 116.6915 105.5672 107.8743 110.8325 105.7796 115.7352 110.6123 105.5675 107.8781 110.8244 105.7855 115.7313 110.6154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 15 15 14 14 16 16 14 14 16 16 15 15 7 7 7 13 13 13 19 19 19 7 7 7 12 12 12 19 19 19 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 14 14 14 14 15 15 14 14 16 16 15 15 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 17 17 17 17 17 17 12 13 19 8 9 7 9 10 18 7 8 10 17 8 18 9 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 5 6 4 5 6 1 2 3 1 2 3 148.6746 -88.681 31.6887 -149.9902 29.9659 179.9801 0.0286 -0.0233 -179.9826 -179.9844 -0.0329 0.033 179.9899 0.0232 179.9825 -0.0286 -179.9854 -179.4398 -58.6509 59.3104 59.5207 -179.6905 -61.7291 -60.0077 60.7811 178.7425 -178.0082 60.9119 -57.993 -56.9655 -178.0453 63.0498 60.9241 -60.1558 -179.0607 -120.027 0.1082 120.3691 60.0096 -179.8552 -59.5943 -119.963 0.181 120.4345 59.9982 -179.8578 -59.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 10731 NPrTT= 50479 LenC2= 8586 LenP2D= 25321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.85D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00487 0.00613 0.00886 0.00969 0.01638 0.02014 0.02413 0.02446 0.02468 0.02898 0.03651 0.05201 0.05546 0.05594 0.05783 0.05789 0.05958 0.07740 0.11045 0.11120 0.11811 0.12035 0.15221 0.15929 0.15996 0.16001 0.16033 0.16138 0.16515 0.18712 0.23842 0.24342 0.24709 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25083 0.25168 0.25281 0.25293 0.25353 0.25392 0.25430 0.25512 0.27730 0.29153 0.30827 0.31218 0.32307 0.33363 0.33949 0.34121 0.34170 0.34249 0.34277 0.34391 0.35013 0.36441 0.50762 0.51712 0.54560 0.56155 0.56404 0.56625 0.58472 RFO step: Lambda=-1.34352021D-06. 1 2 3 0.00223553 0.00000402 0.00000000 0.00000240 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.51804 3.48858 3.51710 3.52411 3.47293 3.52280 2.89172 2.55129 2.59701 2.55268 2.59352 2.56095 2.58466 2.56644 2.88587 2.89508 2.08773 2.08770 2.08423 2.08536 2.08817 2.08372 2.08612 2.90004 2.90116 2.07519 1.99776 2.00542 1.99740 1.81705 1.89095 1.85938 2.00125 1.95607 1.92909 1.91032 1.93892 1.93440 1.89237 1.89338 1.89339 1.90864 1.94069 1.93139 1.88343 1.88961 1.90875 2.01117 2.09616 2.17582 2.19828 2.07021 2.01469 2.19164 2.06896 2.02258 1.89989 1.90671 1.89532 1.89914 1.96374 1.89846 1.90366 1.90281 1.89035 1.90358 1.96810 1.89444 2.72069 -1.42525 0.65056 3.13830 -0.01181 3.12747 -0.00515 -0.00381 3.13717 -3.12287 0.00935 -0.00530 3.14152 0.00734 -3.13366 -0.00236 3.13413 -3.12123 -1.03203 1.07433 1.09904 -3.09495 -0.98858 -1.11853 0.97067 3.07703 -3.07692 1.12812 -0.99687 -1.05626 -3.13440 1.02379 1.17505 -0.90310 -3.02809 -2.10022 0.00820 2.11934 1.04082 -3.13394 -1.02280 -2.08240 0.02191 2.12741 1.06391 -3.11497 -1.00946 0.00009 0.00012 0.00000 0.00007 0.00010 0.00001 -0.00022 0.00012 0.00008 -0.00002 0.00012 0.00001 0.00002 -0.00001 0.00007 0.00010 -0.00005 0.00001 -0.00005 -0.00002 0.00002 -0.00004 -0.00006 0.00005 0.00006 0.00020 -0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00007 0.00001 0.00001 0.00006 -0.00009 0.00002 0.00007 0.00003 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00008 0.00000 -0.00015 0.00001 -0.00005 0.00011 0.00008 0.00001 -0.00012 0.00003 -0.00007 0.00007 0.00002 0.00001 -0.00001 -0.00009 -0.00005 0.00000 -0.00005 0.00009 -0.00005 -0.00007 -0.00002 0.00008 -0.00011 -0.00004 0.00009 -0.00005 0.00013 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00006 0.00004 0.00008 -0.00006 -0.00008 -0.00004 0.00011 0.00007 0.00013 -0.00006 -0.00010 -0.00004 0.00007 -0.00015 0.00015 0.00006 -0.00012 0.00016 -0.00013 -0.00016 0.00007 0.00004 0.00010 -0.00002 0.00003 0.00007 0.00001 0.00005 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00012 0.00001 0.00002 0.00006 0.00004 0.00000 0.00012 -0.00004 0.00040 -0.00068 0.00015 0.00011 0.00024 -0.00023 -0.00006 0.00004 0.00012 -0.00009 -0.00002 0.00002 0.00032 -0.00013 -0.00015 -0.00006 0.00023 -0.00018 0.00017 -0.00004 -0.00011 0.00007 -0.00010 0.00002 -0.00004 0.00003 0.00001 -0.00006 0.00010 0.00004 0.00003 -0.00012 0.00001 -0.00001 0.00014 0.00007 0.00002 -0.00019 -0.00003 -0.00124 -0.00123 -0.00178 0.00121 0.00222 0.00012 -0.00094 0.00143 -0.00083 -0.00157 -0.00047 0.00165 -0.00178 -0.00043 0.00177 -0.00124 0.00210 -0.00064 -0.00077 -0.00064 -0.00013 -0.00026 -0.00013 -0.00012 -0.00025 -0.00013 -0.00130 -0.00135 -0.00092 -0.00119 -0.00123 -0.00081 -0.00096 -0.00100 -0.00058 0.00027 0.00018 0.00008 -0.00176 -0.00184 -0.00195 -0.00035 -0.00047 -0.00050 -0.00344 -0.00357 -0.00360 0.00011 0.00052 -0.00023 0.00009 0.00044 -0.00023 -0.00015 0.00036 -0.00006 -0.00004 -0.00010 0.00009 -0.00002 -0.00011 0.00019 0.00004 0.00001 0.00005 -0.00010 -0.00002 0.00000 -0.00022 -0.00006 0.00008 0.00002 0.00010 -0.00004 -0.00026 0.00015 -0.00061 0.00100 -0.00019 -0.00020 -0.00032 0.00032 0.00020 -0.00018 -0.00038 0.00021 0.00007 0.00009 -0.00089 0.00032 0.00044 0.00022 -0.00047 0.00035 -0.00034 0.00008 0.00026 -0.00015 0.00017 -0.00002 0.00004 -0.00003 0.00000 0.00021 -0.00015 -0.00050 0.00005 0.00005 0.00033 0.00015 -0.00018 -0.00041 0.00007 0.00011 0.00024 0.00307 0.00301 0.00381 -0.00360 -0.00377 -0.00062 -0.00043 0.00092 -0.00066 -0.00007 -0.00027 0.00061 -0.00120 -0.00063 0.00091 -0.00021 0.00156 0.00155 0.00183 0.00157 0.00084 0.00112 0.00086 0.00084 0.00112 0.00086 0.00275 0.00284 0.00188 0.00253 0.00263 0.00166 0.00221 0.00231 0.00134 0.00191 0.00189 0.00222 0.00050 0.00047 0.00080 0.00511 0.00506 0.00539 0.00347 0.00343 0.00375 0.00018 0.00037 -0.00008 0.00015 0.00032 -0.00007 -0.00028 0.00021 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00003 0.00020 0.00009 0.00000 0.00002 -0.00007 0.00000 0.00003 -0.00010 -0.00005 0.00010 0.00009 0.00014 -0.00003 -0.00014 0.00011 -0.00021 0.00031 -0.00003 -0.00008 -0.00007 0.00009 0.00013 -0.00015 -0.00026 0.00012 0.00005 0.00011 -0.00057 0.00019 0.00029 0.00016 -0.00024 0.00017 -0.00017 0.00003 0.00015 -0.00009 0.00007 0.00001 0.00000 0.00000 0.00001 0.00014 -0.00004 -0.00046 0.00008 -0.00006 0.00033 0.00014 -0.00003 -0.00034 0.00010 -0.00008 0.00021 0.00183 0.00178 0.00203 -0.00238 -0.00155 -0.00050 -0.00138 0.00235 -0.00149 -0.00165 -0.00073 0.00226 -0.00298 -0.00106 0.00268 -0.00145 0.00367 0.00091 0.00106 0.00093 0.00071 0.00086 0.00073 0.00072 0.00087 0.00073 0.00144 0.00150 0.00096 0.00134 0.00140 0.00086 0.00125 0.00131 0.00077 0.00218 0.00208 0.00229 -0.00126 -0.00137 -0.00115 0.00476 0.00459 0.00489 0.00003 -0.00014 0.00015 3.51823 3.48894 3.51702 3.52426 3.47325 3.52273 2.89143 2.55149 2.59702 2.55268 2.59352 2.56102 2.58467 2.56641 2.88607 2.89517 2.08773 2.08772 2.08416 2.08536 2.08820 2.08362 2.08607 2.90013 2.90124 2.07533 1.99773 2.00529 1.99751 1.81684 1.89126 1.85935 2.00117 1.95600 1.92918 1.91045 1.93877 1.93414 1.89249 1.89343 1.89350 1.90806 1.94088 1.93167 1.88359 1.88937 1.90892 2.01100 2.09619 2.17597 2.19820 2.07028 2.01470 2.19164 2.06895 2.02259 1.90003 1.90667 1.89486 1.89922 1.96368 1.89880 1.90380 1.90278 1.89000 1.90368 1.96802 1.89465 2.72252 -1.42348 0.65259 3.13592 -0.01336 3.12697 -0.00653 -0.00147 3.13568 -3.12452 0.00862 -0.00304 3.13854 0.00628 -3.13099 -0.00381 3.13780 -3.12032 -1.03097 1.07526 1.09976 -3.09409 -0.98786 -1.11781 0.97153 3.07776 -3.07548 1.12962 -0.99591 -1.05492 -3.13301 1.02465 1.17630 -0.90179 -3.02732 -2.09804 0.01027 2.12163 1.03956 -3.13531 -1.02395 -2.07764 0.02650 2.13230 1.06394 -3.11511 -1.00931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000063 0.007650 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.793452e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 18 18 18 11 14 14 15 14 16 15 16 12 13 19 20 21 22 23 24 25 18 17 1.8617 1.8461 1.8612 1.8649 1.8378 1.8642 1.5302 1.3501 1.3743 1.3508 1.3724 1.3552 1.3677 1.3581 1.5271 1.532 1.1048 1.1048 1.1029 1.1035 1.105 1.1027 1.1039 1.5346 1.5352 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 14 14 15 7 7 7 12 12 13 11 11 11 20 20 21 11 11 11 23 23 24 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 16 16 12 13 19 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 9 9 10 18 18 10 17 17 2 3 16 3 16 16 5 6 15 6 15 15 118.8996 114.4633 114.9023 114.4425 104.1092 108.3437 106.5349 114.6632 112.0746 110.5288 109.453 111.0919 110.8328 108.4246 108.4827 108.4832 109.3569 111.1932 110.6603 107.9128 108.2669 109.3633 115.2317 120.1012 124.6651 125.9525 118.6142 115.4334 125.5717 118.5425 115.8852 108.8555 109.2466 108.5937 108.8126 112.5141 108.7739 109.0716 109.023 108.3089 109.0673 112.764 108.5433 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 14 14 14 11 11 15 15 14 14 16 16 14 14 16 16 15 15 7 7 7 13 13 13 19 19 19 7 7 7 12 12 12 19 19 19 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 11 11 11 14 14 14 14 15 15 14 14 16 16 15 15 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 17 17 17 17 17 12 13 19 8 9 7 9 10 18 7 8 10 17 8 18 9 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 5 6 4 5 6 1 2 3 1 2 155.8839 -81.6611 37.2742 179.8116 -0.6768 179.1911 -0.2952 -0.2184 179.7466 -178.9273 0.5356 -0.3034 179.9956 0.4203 -179.5456 -0.1354 179.5726 -178.8332 -59.1311 61.5546 62.9705 -177.3275 -56.6417 -64.087 55.615 176.3008 -176.2947 64.6364 -57.1165 -60.5192 -179.5881 58.659 67.3253 -51.7436 -173.4965 -120.3337 0.4698 121.4292 59.6349 -179.5616 -58.6022 -119.3127 1.2551 121.8918 60.9576 -178.4746 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.82309999999995 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882257 0.000000 2.926731 2.885671 0.000000 5.879022 6.936661 5.085270 0.000000 6.936132 7.815767 6.928699 2.882130 0.000000 5.084411 6.928276 5.854830 2.926624 2.885582 0.000000 5.902560 4.955030 5.902908 5.902858 4.953935 5.901370 0.000000 5.104231 5.217902 5.098995 3.718798 2.910853 3.717777 2.313339 0.000000 3.718389 2.910830 3.718339 5.104884 5.217968 5.098536 2.314025 2.399491 0.000000 3.125536 4.036429 3.116315 3.125670 4.036548 3.116433 4.056328 2.399470 2.399498 0.000000 5.995113 4.676914 6.301069 7.134865 6.250996 6.866225 1.424343 3.543481 2.696612 4.865753 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0.01237 0.00271 -0.00623 -0.01083 -0.01276 0.02528 0.00601 0.02240 0.00135 -0.00087 0.02069 0.00094 0.00279 0.00040 -0.02722 -0.02809 0.03188 -0.07220 -0.10991 -0.04439 -0.02793 -0.02876 0.00869 0.03454 -0.01096 0.00874 0.03701 0.04286 -0.13115 0.06522 0.00952 0.01848 -0.00939 -0.00864 -0.01395 0.00157 -0.01235 -0.00638 -0.00084 0.00263 0.03431 0.00281 -0.00987 -0.01788 -0.00179 -0.00267 0.01876 -0.11154 -0.43093 -0.88296 -0.14549 -0.32587 0.47471 0.38219 -0.26619 0.00494 -0.13775 -1.01188 0.68432 1.10588 -0.22655 -1.19274 0.23434 -0.46405 -0.25671 0.41972 -0.08045 0.36325 -0.07365 0.34577 -0.11638 -0.26629 -0.06527 0.25467 -0.26256 -0.12829 0.18790 0.03456 -0.19339 -0.16694 0.19254 0.15704 -0.04852 -0.13407 0.21897 0.11799 0.64561 0.40065 0.03623 0.46516 0.20678 0.15636 0.24804 0.06230 -0.15816 -0.11521 -0.12325 0.06223 -0.06562 0.00326 -0.19866 0.11911 -0.04572 0.06574 -0.14721 -0.11085 0.04984 -0.04330 -0.06365 0.04871 0.16027 -0.23363 0.23734 -0.30386 0.33028 0.16383 0.18215 0.05992 0.28298 -0.42896 0.44159 -0.19613 -0.20189 0.28144 0.14438 1.36017 -0.77925 -0.68283 -0.27922 0.49711 0.38093 1.06962 0.03624 -0.01077 -0.17877 -1.30438 -1.29824 -0.20662 0.05608 -0.21579 0.15296 -0.43445 -0.06994 -0.15779 0.08795 -0.00374 0.01194 0.00005 -0.00024 -0.02697 0.01752 0.00366 0.00072 0.05532 -0.03255 -0.00222 0.00322 0.00309 -0.00151 -0.00982 -0.01477 0.05503 0.05670 0.01359 0.03162 -0.00132 -0.00068 -0.00682 0.02181 0.00193 0.01369 0.00588 -0.09971 0.02348 -0.00338 -0.05018 -0.14914 0.01055 0.01279 -0.00312 -0.00405 0.00291 -0.00486 -0.00465 -0.00011 -0.00134 0.00446 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74387 1.22396 0.97494 1.01075 1.09618 0.90637 1.80089 1.79982 1.78640 0.22715 0.22731 0.22874 0.90346 0.88901 0.71448 0.86390 0.87561 0.55996 0.74387 1.22396 0.97503 1.01029 1.09773 0.89661 1.78276 1.80094 1.80345 0.22916 0.22703 0.22698 0.66662 0.90552 0.93562 0.48445 0.88810 0.93073 0.74387 1.22396 0.97494 1.01075 1.09635 0.90641 1.79893 1.79785 1.79032 0.22735 0.22752 0.22828 0.87794 0.86331 0.76603 0.82227 0.83656 0.63814 0.74387 1.22396 0.97494 1.01074 1.09600 0.90642 1.79567 1.80127 1.79019 0.22778 0.22712 0.22831 0.83454 0.90821 0.76409 0.79571 0.86936 0.63670 0.74387 1.22396 0.97510 1.01016 1.09931 0.89514 1.80363 1.78003 1.80342 0.22670 0.22947 0.22695 0.94094 0.63118 0.93563 0.92446 0.44019 0.92723 0.74387 1.22396 0.97491 1.01078 1.09576 0.90629 1.79807 1.80249 1.78660 0.22751 0.22699 0.22872 0.86598 0.92417 0.71712 0.84232 0.89680 0.56351 1.13228 0.85937 0.94777 0.87900 1.01142 1.22804 1.22056 0.13171 0.36569 0.40504 1.15975 0.83019 0.89871 0.72419 0.92858 1.15969 0.85390 -0.14441 0.24905 0.25853 1.15972 0.83020 0.89551 0.71618 1.13131 0.95879 0.86558 0.21538 -0.04458 0.29048 1.15972 0.83022 0.89526 0.71924 1.07200 1.01685 0.86328 0.07444 -0.01373 0.25591 1.17438 0.81410 0.75108 0.50663 0.74446 0.92370 0.90675 0.01146 0.03516 0.09671 1.17419 0.81427 0.72651 0.69099 0.91457 0.88825 0.93247 0.18328 0.14880 0.22064 1.17419 0.81431 0.72711 0.67883 0.91763 0.92665 0.89654 0.19629 0.20885 0.16759 1.17433 0.81415 0.78900 0.25152 0.87378 0.87572 0.79578 0.03782 0.21368 0.16740 1.17435 0.81407 0.78323 0.22477 0.90938 0.88950 0.77603 -0.19594 0.13857 0.20820 1.17434 0.81409 0.78370 0.21786 0.88970 0.91245 0.77538 0.16427 -0.26551 0.20009 1.17459 0.81364 0.68842 1.20057 0.79144 0.90096 0.79346 0.20302 0.21666 0.16428 1.17459 0.81365 0.68815 1.20047 0.88736 0.80702 0.79201 0.21934 0.20211 0.16154 0.51938 0.26359 0.51098 0.27023 0.51264 0.25303 0.51140 0.25953 0.51256 0.27052 0.51153 0.21374 0.51139 0.26671 -3.6467 0.5223 0.6857 3.7472 -140.9150 -154.6028 -142.5514 -4.5516 -2.6095 2.2842 5.1080 -8.5797 3.4716 -4.5516 -2.6095 2.2842 -221.4579 109.5942 -8.6992 -58.4462 48.7034 2.3386 -49.1235 32.2660 -0.7977 -3.1404 -5234.8807 -4303.4196 -828.8575 -347.7421 -36.8694 -279.9173 16.3641 5.0215 1.6211 -1584.9252 -1005.6815 -836.2127 14.1639 -8.5545 -113.0443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.82309999999995 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015828 0.000000 3.035467 3.014614 0.000000 5.863857 6.931245 4.945461 0.000000 6.976204 7.895088 6.943833 3.015792 0.000000 5.001072 6.962454 5.788255 3.036325 3.015144 0.000000 5.984646 5.036536 6.024336 5.948182 4.958430 5.957437 0.000000 5.156287 5.276711 5.153483 3.784160 2.937094 3.796447 2.300693 0.000000 3.780964 2.935316 3.804886 5.128144 5.273523 5.142978 2.358994 2.432644 0.000000 3.149756 4.074856 3.121383 3.127587 4.075592 3.121747 4.076032 2.421759 2.412947 0.000000 6.296383 4.698999 6.352035 7.232206 6.479775 7.245023 1.530231 3.718726 2.782134 5.026910 0.000000 7.553884 6.070975 7.855845 8.358786 7.126723 8.144150 2.411032 4.665841 4.186920 6.303556 1.527136 0.000000 6.792632 4.707383 6.176705 7.417206 7.088903 7.998253 2.482793 4.373788 3.249031 5.450571 1.532011 2.575218 0.000000 4.840071 4.301739 4.859156 4.833644 4.306536 4.848158 1.350082 1.374278 1.372431 2.726739 2.482169 3.648828 3.180323 0.000000 4.386106 5.101505 4.361647 2.762418 2.813393 2.765847 3.507455 1.350822 2.716153 1.367742 4.773607 5.865311 5.315106 2.291479 0.000000 2.765024 2.816978 2.767678 4.351335 5.100161 4.356309 3.551258 2.726543 1.355198 1.358101 4.136686 5.520430 4.499953 2.299227 2.291806 0.000000 1.861668 1.846075 1.861171 5.269635 6.491955 5.274078 4.844018 4.261398 2.486299 2.453945 5.079984 6.504581 5.266615 3.719818 3.691605 1.535226 0.000000 5.310968 6.490588 5.263938 1.864880 1.837797 1.864187 4.783628 2.483021 4.250156 2.455337 6.169653 7.132150 6.706463 3.714630 1.534633 3.684831 4.907489 0.000000 5.512542 3.898800 5.906892 7.347601 6.801272 7.094928 2.127067 3.930094 2.428144 4.772460 1.104780 2.195630 2.180520 2.600391 4.772273 3.718439 4.444918 6.245494 0.000000 8.038781 6.270700 8.356144 9.316379 8.211539 9.106563 3.394562 5.667344 4.849886 7.111795 2.162494 1.104762 2.851003 4.545397 6.808273 6.190812 6.988520 8.136143 2.557035 0.000000 7.469107 6.367787 8.158489 8.416369 6.929973 7.816481 2.640224 4.635858 4.383332 6.313503 2.181934 1.102924 3.525641 3.766275 5.815120 5.632558 6.663766 7.001957 2.527670 1.790852 0.000000 8.333672 6.875237 8.390567 8.422773 7.020174 8.433451 2.657851 4.825434 4.768860 6.728877 2.179127 1.103526 2.823263 4.002958 6.117508 6.082055 7.186100 7.261648 3.109755 1.791994 1.790509 0.000000 7.331953 4.941644 6.764832 8.459493 8.179276 8.986207 3.447103 5.426907 4.056614 6.358272 2.165717 2.831556 1.105012 4.174014 6.334770 5.288624 5.837472 7.761524 2.559316 2.661094 3.844323 3.170809 0.000000 6.098229 3.931468 5.167905 6.798517 6.905872 7.583068 2.775996 4.160452 2.729733 4.804487 2.187306 3.525701 1.102657 2.987396 4.868460 3.806012 4.437126 6.284727 2.486679 3.845305 4.355016 3.836919 1.785054 0.000000 7.615260 5.668632 6.784505 7.434999 6.950330 8.259566 2.705985 4.508740 3.930900 5.890981 2.181543 2.837074 1.103927 3.546754 5.550330 5.128311 6.042546 6.803199 3.097123 3.224225 3.833113 2.637544 1.790088 1.800468 0.000000 0.2513953 0.1863418 0.1265054 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= 230 231 232 232 232 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 10731 NPrTT= 50479 LenC2= 8546 LenP2D= 25130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.04D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3307.28621461948 -3307.20438554399 0.081829075491 -3307.45511140053 -0.250725856536 -3307.43785045228 0.017260948246 -3307.58561209463 -0.147761642350 -3307.60476824102 -0.019156146391 -3307.60723152594 -0.002463284919 -3307.60749149534 -0.000259969400 -3307.60752177330 -0.000030277963 -3307.60752636138 -0.000004588079 -3307.60784238689 -0.000316025505 -3307.60784328343 -0.000000896547 -3307.60784248529 0.000000798147 -3307.60784390408 -0.000001418795 -3307.60784392899 -0.000000024908 -3307.60784393017 -0.000000001181 -3307.60784393035 -0.000000000180 -3307.60784393037 -0.000000000016 -3307.60784393031 0.000000000052 -3307.60784393 19 3.298759733213e+03 -1.232867921814e+04 3.475691480363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197196 IEndB= 197196 NGot= 402653184 MDV= 402531435 LenX= 402531435 LenY= 402472430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43473453e+00 2.05484494e-01 2.69787277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.013846883 -0.002061468 0.023999605 -0.025392838 0.003232941 -0.002127386 0.016544163 -0.005439825 -0.021611024 0.008487682 -0.015879747 -0.021586603 -0.009400487 0.022381591 -0.001724681 0.006091456 -0.012738581 0.024615009 0.045611644 0.018552870 -0.002809800 0.000945301 0.010795511 -0.003759994 -0.000260459 -0.010551130 0.003601496 0.007527920 -0.009881507 0.001173349 -0.046041321 -0.018013152 0.011380081 0.007429146 0.011350222 -0.003198492 -0.006202587 -0.004685849 -0.008205983 -0.027238407 0.021170883 -0.005460340 0.002697216 0.013895749 -0.002808396 -0.009286908 -0.007072631 0.001113086 -0.002834389 -0.021090215 0.000968033 0.019485502 0.010571097 0.000482532 0.006114740 -0.006391755 0.002346040 -0.004031971 -0.003972707 0.001740973 0.002497192 0.002910101 0.005360816 -0.002821990 0.002702213 -0.005218874 -0.005566650 -0.000720785 0.002759159 0.004599443 -0.005116646 0.002474705 -0.002800281 0.006052819 -0.003503309 0.046041321 0.013163090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3307.63521751048 -3307.63539031729 -0.000172806804 -3307.63538929973 0.000001017556 -3307.63539042948 -0.000001129748 -3307.63557595788 -0.000185528407 -3307.63557683613 -0.000000878245 -3307.63557614968 0.000000686445 -3307.63557707294 -0.000000923252 -3307.63557714293 -0.000000069989 -3307.63557714342 -0.000000000489 -3307.63557714351 -0.000000000099 -3307.63557714350 0.000000000012 -3307.63557714 12 3.297543121724e+03 -1.224741719744e+04 3.436160098713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197196 IEndB= 197196 NGot= 402653184 MDV= 402531435 LenX= 402531435 LenY= 402472430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736794 -100.735068 -100.734825 -100.730636 -100.730251 -100.730195 -18.841654 -14.062041 -14.059663 -14.056905 -10.098860 -10.093990 -10.076887 -10.047288 -10.045148 -9.990896 -9.910727 -9.910508 -9.215503 -9.213602 -9.213363 -9.209345 -9.208789 -9.208731 -7.042442 -7.040524 -7.040303 -7.036398 -7.035680 -7.035637 -7.027141 -7.026678 -7.025310 -7.025081 -7.024882 -7.024611 -7.020951 -7.020531 -7.020469 -7.020394 -7.020078 -7.020009 -1.043225 -0.987916 -0.903646 -0.881370 -0.859481 -0.855767 -0.776924 -0.775504 -0.771752 -0.770512 -0.750831 -0.699935 -0.673916 -0.649214 -0.612980 -0.579045 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0.726843 0.729686 0.740340 0.745351 0.760411 0.767780 0.777611 0.792495 0.795839 0.803384 0.821496 0.832581 0.859684 0.904529 0.922019 0.930780 0.948385 0.952406 0.974748 0.988511 1.003881 1.035312 1.038202 1.055588 1.078634 1.086717 1.100166 1.124112 1.132308 1.216843 1.244600 1.260674 1.327233 1.425173 1.436676 1.741996 5.836994 5.841872 5.845846 5.846606 5.862325 5.869763 5.873006 5.875136 5.880115 5.880588 5.885530 5.886266 5.886588 5.891811 5.891964 5.895557 5.896975 5.903395 8.560599 8.641306 8.663357 8.693350 8.718095 8.746648 22.346124 22.391585 22.393592 22.464726 22.494611 22.513570 22.602480 22.615172 31.426045 31.499432 31.509461 41.501416 217.434258 217.525621 217.540763 217.570894 217.601957 217.635151 137.016873 137.016927 137.016926 137.016852 137.016931 137.016931 29.115060 22.044093 22.044183 22.044056 15.960918 15.960940 15.955994 15.955298 15.955387 15.960535 15.955907 15.955952 21.398313 21.398483 21.398480 21.398322 21.398478 21.398489 20.477958 20.478245 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561.870753 3.297543121724D+03 PT2220.600S Fri May 5 13:05:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C H H H H H H H 0.167203 0.171127 0.169213 0.165120 0.182615 0.164159 -0.180874 0.081809 -0.018563 0.126804 0.035583 -0.693980 -0.707985 0.006813 0.277827 0.333613 -0.947028 -0.946227 0.217024 0.218790 0.234338 0.229068 0.216924 0.274731 0.221899 0.00000 -100.73020 -18.84165 -14.06204 -14.05966 -14.05690 -10.09886 -10.09399 -10.07689 -10.04729 -10.04515 -9.99090 -9.91073 -9.91051 -9.21550 -9.21360 -9.21336 -9.20935 -9.20879 -9.20873 -7.04244 -7.04052 -7.04030 -7.03640 -7.03568 -7.03564 -7.02714 -7.02668 -7.02531 -7.02508 -7.02488 -7.02461 -7.02095 -7.02053 -7.02047 -7.02039 -7.02008 -7.02001 -1.04322 -0.98792 -0.90365 -0.88137 -0.85948 -0.85577 -0.77692 -0.77550 -0.77175 -0.77051 -0.75083 -0.69994 -0.67392 -0.64921 -0.61298 -0.57904 -0.56214 -0.54759 -0.51065 -0.47965 -0.47529 -0.45513 -0.44654 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73679 -100.73507 -100.73482 -100.73064 -100.73025 -100.73020 -18.84165 -14.06204 -14.05966 -14.05690 -10.09886 -10.09399 -10.07689 -10.04729 -10.04515 -9.99090 -9.91073 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-0.00539 -0.03916 -0.08453 -0.02678 0.10758 -0.03535 -0.06352 0.35441 -0.07242 -0.30647 0.00197 0.16250 -0.63763 -0.46304 -0.29114 -0.31026 -0.31781 0.69795 0.59008 1.11453 -0.80835 0.05820 0.42308 -0.31257 -0.84317 -0.36234 -0.02738 0.44378 1.04254 -1.29129 0.53357 0.05867 -0.43436 0.24391 -0.18492 0.00848 0.08912 0.06135 0.01617 -0.00521 -0.00853 0.00359 -0.00191 -0.00846 0.02363 0.00862 -0.00196 -0.00250 -0.00154 0.01923 0.02221 -0.01241 -0.00202 -0.00422 -0.01054 0.00358 0.00859 0.01596 0.00613 0.00869 -0.00090 0.00429 -0.00257 0.02480 -0.00485 -0.09302 0.01836 -0.00389 -0.09077 0.10961 -0.00015 -0.00539 -0.00090 -0.00797 0.00187 0.00338 0.00099 0.00177 -0.00008 0.00095 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22395 0.97505 1.01095 1.09813 0.91076 1.79778 1.80117 1.78733 0.22761 0.22736 0.22879 0.86132 0.90415 0.72440 0.82204 0.91237 0.61681 0.74388 1.22396 0.97507 1.01052 1.09921 0.90239 1.78175 1.80174 1.80300 0.22938 0.22709 0.22710 0.65182 0.91407 0.92889 0.50608 0.91006 0.93152 0.74388 1.22395 0.97505 1.01094 1.09820 0.91051 1.79971 1.79887 1.78770 0.22739 0.22761 0.22874 0.88665 0.87414 0.72934 0.85938 0.86834 0.62237 0.74388 1.22395 0.97503 1.01098 1.09751 0.91098 1.79958 1.79967 1.78705 0.22756 0.22743 0.22886 0.88303 0.88577 0.72031 0.88509 0.85979 0.61364 0.74388 1.22395 0.97516 1.01032 1.10147 0.90079 1.80382 1.77962 1.80300 0.22676 0.22954 0.22701 0.94227 0.62489 0.92987 0.93398 0.46625 0.92509 0.74388 1.22395 0.97503 1.01097 1.09758 0.91087 1.79630 1.80172 1.78828 0.22793 0.22719 0.22870 0.84003 0.91276 0.73656 0.82307 0.89923 0.63487 1.13239 0.85925 0.95562 0.89281 0.99029 1.18685 1.24097 0.15272 0.34676 0.43759 1.15978 0.83020 0.89667 0.74016 0.91246 1.15251 0.85862 -0.13050 0.26249 0.26883 1.15972 0.83027 0.88916 0.73079 1.12237 0.94307 0.87676 0.23141 -0.03664 0.30307 1.15976 0.83021 0.89434 0.73502 1.06689 1.00155 0.86143 0.09673 -0.00105 0.26147 1.17456 0.81400 0.75599 0.54866 0.65054 0.92500 0.93325 0.02325 0.06027 0.08388 1.17421 0.81432 0.72570 0.69825 0.90867 0.88759 0.92726 0.17812 0.14942 0.21650 1.17422 0.81434 0.72655 0.68826 0.92261 0.93472 0.86656 0.20958 0.22156 0.12641 1.17438 0.81420 0.78944 0.25311 0.86469 0.86642 0.79151 0.02739 0.20880 0.17085 1.17443 0.81413 0.78170 0.26749 0.89388 0.87386 0.76840 -0.17435 0.15500 0.20844 1.17442 0.81415 0.78216 0.25852 0.87624 0.89459 0.77026 0.17546 -0.24423 0.20264 1.17479 0.81364 0.69532 1.16161 0.76192 0.87428 0.76174 0.18883 0.17261 0.17000 1.17478 0.81365 0.69501 1.16216 0.86131 0.77839 0.76015 0.17843 0.18214 0.17003 0.51296 0.24235 0.50672 0.27888 0.50831 0.25344 0.50743 0.26022 0.50666 0.26982 0.50839 0.23887 0.50689 0.26239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C H H H H H H H 0.126158 0.132469 0.127219 0.119881 0.152357 0.121055 -0.195239 0.048768 -0.049972 0.093650 0.030606 -0.680042 -0.684806 0.039210 0.237006 0.295794 -0.774742 -0.776056 0.244693 0.214396 0.238253 0.232352 0.223528 0.252743 0.230719 0.00000 -1.93316632e+00 3.47427777e-01 9.00125935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9136 0.8831 0.2288 4.9976 -136.6716 -154.9061 -142.5055 -5.4129 -0.0822 1.6172 8.0228 -10.2117 2.1889 -5.4129 -0.0822 1.6172 -264.2257 125.7912 -17.0482 -64.9991 57.4689 0.0167 -55.3604 36.5732 -7.8709 -1.6058 -5277.2240 -4355.2028 -964.0957 -288.1005 135.5601 -196.7853 164.0092 140.8634 161.7050 -1603.7815 -1048.8256 -864.8351 60.7172 42.0368 -92.1602 0 -3307.6355771 8.987E-9 1.09E-4 5.9647666,-7.592152,1.6273854,-4.0243354,-0.0610938,1.2023329 C01[X(C8H7Cl6N3O1)] -1.9331663 0.3474278 0.0900126 @ 0.000072365 0.000029774 0.000085602 -0.000116232 -0.000008293 0.000003705 0.000018941 -0.000026714 0.000030824 -0.000009347 -0.000063176 -0.000061872 -0.000035091 0.000104666 -0.000010236 0.000020823 0.000000405 -0.000009020 -0.000289213 -0.000096553 0.000038293 0.000068151 0.000037121 -0.000246005 -0.000008982 -0.000111738 0.000236675 -0.000005118 -0.000022607 -0.000010606 0.000215944 0.000088054 0.000131333 -0.000083228 0.000111179 0.000092187 0.000139251 0.000013658 -0.000197887 0.000056732 0.000016302 0.000068173 -0.000043155 0.000042061 0.000398219 -0.000010519 0.000041486 -0.000499185 0.000053086 -0.000038371 -0.000005519 0.000064456 -0.000015214 -0.000005655 -0.000013981 0.000020606 -0.000043574 -0.000008862 0.000004644 0.000012641 0.000004337 -0.000049625 -0.000048288 0.000003782 -0.000051800 -0.000035968 -0.000030888 0.000021285 0.000047624 -0.000032420 0.000025000 0.000013703 -0.000030830 -0.000072153 0.000014834 366.82309999999995 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000035582 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H7Cl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.82309999999995 0 1 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9638.inp" -scrdir="/scratch/" chk=000035582-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 000035582 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 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000494 0.000124 0.100747 0.028491 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.434873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2206.0783601218 242 532 242 93 93 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.82309999999995 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015828 0.000000 3.035467 3.014615 0.000000 5.863857 6.931246 4.945461 0.000000 6.976204 7.895088 6.943834 3.015792 0.000000 5.001073 6.962454 5.788256 3.036325 3.015143 0.000000 5.984646 5.036536 6.024336 5.948183 4.958431 5.957437 0.000000 5.156288 5.276711 5.153484 3.784160 2.937095 3.796447 2.300693 0.000000 3.780964 2.935316 3.804886 5.128144 5.273523 5.142978 2.358994 2.432644 0.000000 3.149756 4.074857 3.121383 3.127587 4.075593 3.121747 4.076033 2.421759 2.412947 0.000000 6.296383 4.698999 6.352035 7.232206 6.479775 7.245023 1.530231 3.718725 2.782134 5.026910 0.000000 7.553884 6.070974 7.855844 8.358787 7.126724 8.144150 2.411031 4.665841 4.186920 6.303557 1.527136 0.000000 6.792632 4.707383 6.176705 7.417206 7.088904 7.998253 2.482793 4.373787 3.249031 5.450571 1.532011 2.575218 0.000000 4.840070 4.301739 4.859156 4.833644 4.306536 4.848158 1.350083 1.374278 1.372431 2.726739 2.482169 3.648828 3.180323 0.000000 4.386105 5.101505 4.361647 2.762418 2.813394 2.765848 3.507455 1.350823 2.716153 1.367742 4.773606 5.865311 5.315106 2.291478 0.000000 2.765024 2.816978 2.767679 4.351336 5.100161 4.356309 3.551258 2.726543 1.355198 1.358102 4.136686 5.520430 4.499953 2.299227 2.291806 0.000000 1.861668 1.846075 1.861171 5.269635 6.491955 5.274078 4.844019 4.261398 2.486299 2.453946 5.079984 6.504581 5.266615 3.719818 3.691605 1.535227 0.000000 5.310968 6.490589 5.263939 1.864880 1.837797 1.864186 4.783628 2.483021 4.250156 2.455337 6.169653 7.132150 6.706462 3.714629 1.534634 3.684831 4.907489 0.000000 5.512541 3.898800 5.906892 7.347601 6.801272 7.094927 2.127066 3.930094 2.428144 4.772460 1.104780 2.195630 2.180520 2.600391 4.772272 3.718439 4.444918 6.245494 0.000000 8.038781 6.270700 8.356144 9.316379 8.211539 9.106563 3.394562 5.667343 4.849886 7.111795 2.162494 1.104761 2.851003 4.545397 6.808273 6.190812 6.988520 8.136143 2.557035 0.000000 7.469106 6.367786 8.158489 8.416369 6.929973 7.816481 2.640224 4.635857 4.383332 6.313503 2.181934 1.102924 3.525641 3.766275 5.815120 5.632558 6.663766 7.001957 2.527669 1.790852 0.000000 8.333671 6.875236 8.390566 8.422774 7.020174 8.433450 2.657850 4.825433 4.768860 6.728877 2.179127 1.103526 2.823263 4.002958 6.117507 6.082055 7.186100 7.261648 3.109755 1.791994 1.790509 0.000000 7.331952 4.941643 6.764831 8.459493 8.179276 8.986207 3.447103 5.426906 4.056614 6.358272 2.165717 2.831556 1.105012 4.174014 6.334769 5.288623 5.837472 7.761524 2.559316 2.661094 3.844323 3.170809 0.000000 6.098229 3.931468 5.167905 6.798517 6.905873 7.583068 2.775996 4.160452 2.729733 4.804487 2.187306 3.525701 1.102656 2.987396 4.868460 3.806012 4.437127 6.284727 2.486680 3.845306 4.355016 3.836919 1.785053 0.000000 7.615260 5.668632 6.784505 7.434999 6.950330 8.259566 2.705986 4.508740 3.930900 5.890982 2.181544 2.837075 1.103927 3.546755 5.550330 5.128312 6.042546 6.803199 3.097124 3.224225 3.833113 2.637544 1.790088 1.800468 0.000000 C8H7Cl6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.82309999999995 AuxInfo=1/0/N:12,13,11,15,16,14,18,17,4,5,6,1,2,3,10,8,9,7/E:(1,2)(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCCC3C3C3CCHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s16;s4s5s6s15;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2513954 0.1863418 0.1265054 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= 10731 NPrTT= 50479 LenC2= 8546 LenP2D= 25130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.04D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3307.31625929853 -3307.22888543082 0.087373867709 -3307.53253953637 -0.303654105547 -3307.51760969803 0.014929838339 -3307.62429039137 -0.106680693341 -3307.63358241239 -0.009292021013 -3307.63528310762 -0.001700695236 -3307.63547877887 -0.000195671248 -3307.63550223050 -0.000023451627 -3307.63550573434 -0.000003503846 -3307.63547580195 0.000029932397 -3307.63547681957 -0.000001017622 -3307.63547600266 0.000000816903 -3307.63547717096 -0.000001168296 -3307.63547718875 -0.000000017786 -3307.63547719002 -0.000000001269 -3307.63547719023 -0.000000000211 -3307.63547719020 0.000000000028 -3307.63547719027 -0.000000000075 -3307.63547719 19 3.297543101591e+03 -1.224741715887e+04 3.436160219971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197584 IEndB= 197584 NGot= 402653184 MDV= 402531047 LenX= 402531047 LenY= 402472042 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.78D-14 1.28D-09 XBig12= 3.40D+02 6.02D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.78D-14 1.28D-09 XBig12= 2.15D+02 2.25D+00. 75 vectors produced by pass 2 Test12= 1.78D-14 1.28D-09 XBig12= 1.43D+00 1.72D-01. 75 vectors produced by pass 3 Test12= 1.78D-14 1.28D-09 XBig12= 2.83D-03 5.21D-03. 64 vectors produced by pass 4 Test12= 1.78D-14 1.28D-09 XBig12= 2.05D-06 1.08D-04. 24 vectors produced by pass 5 Test12= 1.78D-14 1.28D-09 XBig12= 5.51D-10 2.63D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.28D-09 XBig12= 1.16D-13 4.60D-08. 2 vectors produced by pass 7 Test12= 1.78D-14 1.28D-09 XBig12= 2.17D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 393 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.006 19.487 190.385 1.032 -1.206 136.708 330.329 41.734 362.364 -0.439 -1.652 264.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1986.600S Fri May 5 13:13:56 2017 -100.73679 -100.73507 -100.73483 -100.73064 -100.73024 -100.73021 -18.84165 -14.06204 -14.05966 -14.05690 -10.09886 -10.09399 -10.07688 -10.04728 -10.04515 -9.99089 -9.91072 -9.91051 -9.21550 -9.21361 -9.21337 -9.20935 -9.20878 -9.20874 -7.04244 -7.04053 -7.04031 -7.03640 -7.03567 -7.03564 -7.02714 -7.02667 -7.02531 -7.02509 -7.02488 -7.02462 -7.02095 -7.02052 -7.02048 -7.02040 -7.02007 -7.02002 -1.04322 -0.98791 -0.90364 -0.88137 -0.85948 -0.85576 -0.77692 -0.77551 -0.77175 -0.77051 -0.75083 -0.69993 -0.67391 -0.64921 -0.61298 -0.57904 -0.56214 -0.54759 -0.51064 -0.47965 -0.47529 -0.45513 -0.44654 -0.44039 -0.43120 -0.42586 -0.42340 -0.40546 -0.37756 -0.37200 -0.36496 -0.35788 -0.34837 -0.34153 -0.33535 -0.31898 -0.31500 -0.31494 -0.30929 -0.30877 -0.30448 -0.29760 -0.29361 -0.28912 -0.28691 -0.28401 -0.27653 -0.27314 -0.27046 -0.25685 -0.25222 -0.14088 -0.12532 -0.10133 -0.09631 -0.06030 -0.04826 -0.04804 -0.02337 0.01944 0.03719 0.06537 0.09257 0.09845 0.10152 0.12369 0.12660 0.12788 0.13940 0.15399 0.15879 0.16635 0.17075 0.17903 0.19160 0.19393 0.21307 0.24629 0.25389 0.25672 0.26668 0.27228 0.28036 0.28833 0.29167 0.29934 0.31055 0.31713 0.32297 0.32339 0.33439 0.35413 0.35772 0.36418 0.38150 0.38599 0.42221 0.42574 0.42800 0.43736 0.44689 0.45944 0.49449 0.50322 0.51719 0.53312 0.53936 0.54790 0.55884 0.56266 0.59330 0.60017 0.61251 0.62002 0.63410 0.64758 0.65953 0.66472 0.68285 0.68889 0.70021 0.72328 0.72687 0.72970 0.74036 0.74538 0.76046 0.76782 0.77765 0.79250 0.79586 0.80340 0.82151 0.83259 0.85969 0.90453 0.92200 0.93077 0.94838 0.95241 0.97475 0.98847 1.00390 1.03529 1.03819 1.05556 1.07864 1.08671 1.10017 1.12411 1.13232 1.21688 1.24461 1.26070 1.32731 1.42517 1.43667 1.74202 5.83699 5.84186 5.84588 5.84660 5.86231 5.86977 5.87304 5.87512 5.88013 5.88061 5.88551 5.88629 5.88658 5.89181 5.89199 5.89557 5.89698 5.90343 8.56059 8.64130 8.66334 8.69333 8.71810 8.74666 22.34613 22.39159 22.39360 22.46473 22.49461 22.51357 22.60248 22.61517 31.42605 31.49944 31.50947 41.50142 217.43425 217.52562 217.54076 217.57089 217.60196 217.63515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C H H H H H H H 0.126168 0.132469 0.127217 0.119853 0.152342 0.121095 -0.195303 0.048703 -0.050145 0.093534 0.030681 -0.680103 -0.684919 0.039475 0.237031 0.295991 -0.774778 -0.776088 0.244687 0.214402 0.238262 0.232360 0.223549 0.252774 0.230744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C 0.126168 0.132469 0.127217 0.119853 0.152342 0.121095 -0.195303 0.048703 -0.050145 0.093534 0.275368 0.004921 0.022148 0.039475 0.237031 0.295991 -0.774778 -0.776088 0.00000 1.66083876e+00 1.05208012e+00 -5.73500417e-03 1.96006348e+02 1.94866319e+01 1.90384512e+02 1.03229565e+00 -1.20582949e+00 1.36707600e+02 -14.4327 -6.4886 -2.6447 -0.0016 0.0013 0.0014 3.7679 9.3132 47.5056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.4560 8.9769 47.5051 50.6360 71.8067 76.5682 84.2007 109.3557 152.0828 174.1646 178.8079 191.1916 195.2088 210.6029 216.8186 225.2288 246.0872 251.7392 278.6655 283.5071 307.7600 331.1453 344.0683 378.1289 390.1817 422.0312 432.0478 515.7429 608.0085 616.8476 649.8508 654.7744 720.6966 746.5207 761.6244 769.5623 781.9964 810.6621 838.9054 889.3362 901.9354 929.8229 940.8846 1005.7269 1028.6403 1090.1119 1158.0252 1173.7276 1192.0024 1283.5443 1308.1769 1314.0212 1332.4117 1384.5410 1400.5470 1414.8368 1431.9942 1456.3212 1464.3044 1472.6530 1479.0853 1487.1139 2994.2786 2998.7573 3043.3418 3090.6644 3099.5103 3104.0695 3109.4693 21.5764 19.8513 2.9307 6.5228 7.6216 9.6701 6.3110 16.6839 21.7067 8.4059 24.1190 6.1755 1.0914 16.6421 2.3091 14.8125 1.8431 25.1432 24.2526 4.7556 18.7360 6.2179 6.0749 11.7952 9.7992 6.2342 2.9919 4.8853 13.4800 9.0273 13.0697 12.6266 7.4136 12.3160 9.6985 12.1881 11.3524 7.8432 12.5948 3.1480 7.8312 1.2210 1.3465 11.0039 12.9386 1.6428 2.1220 3.5090 2.9171 3.7473 11.8623 1.7809 1.4709 1.2616 1.2308 7.3885 10.9930 1.0558 1.0599 1.1812 3.9642 1.1055 1.0358 1.0361 1.0873 1.0990 1.0988 1.1013 1.1007 0.0023 0.0009 0.0039 0.0099 0.0232 0.0334 0.0264 0.1176 0.2958 0.1502 0.4543 0.1330 0.0245 0.4349 0.0640 0.4427 0.0658 0.9388 1.1096 0.2252 1.0456 0.4017 0.4237 0.9937 0.8790 0.6542 0.3290 0.7656 2.9360 2.0238 3.2519 3.1895 2.2687 4.0439 3.3146 4.2528 4.0902 3.0369 5.2224 1.4670 3.7534 0.6219 0.7023 6.5578 8.0661 1.1502 1.6766 2.8482 2.4420 3.6374 11.9606 1.8118 1.5386 1.4248 1.4224 8.7140 13.2815 1.3193 1.3390 1.5093 5.1097 1.4405 5.4714 5.4894 5.9331 6.1853 6.2196 6.2521 6.2706 0.0031 0.0006 0.6714 0.0488 1.3351 0.7669 0.9702 0.0183 1.1048 1.2883 0.0100 2.3256 0.2377 0.1294 0.1871 0.2039 1.1521 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