Gaussian 09 GINC-KIMIK2125 CBGUSER 000091722 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.75239999999985 0 1 AuxInfo=1/0/N:13,14,10,19,18,9,20,11,12,16,15,17,7,6,8,1,2,4,3,5/E:(1,2)(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s10;s10;s3s12;s4s11;s5s15s16;s6s14;s7s13;s8s18s19;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4763.inp" -scrdir="/scratch/" chk=000091722.chk nprocshared=8 mem=31GB #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 000091722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 R23 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 16 18 19 11 12 15 16 17 18 19 20 10 11 12 13 14 16 15 19 21 18 22 17 17 20 20 1.7445 1.7443 1.7431 1.7431 1.7434 1.7305 1.7305 1.7383 1.4469 1.4004 1.4004 1.3949 1.395 1.395 1.3949 1.395 1.0887 1.395 1.0886 1.3948 1.3949 1.395 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 13 1 1 9 2 2 9 10 10 19 10 10 18 3 3 12 4 4 11 5 5 15 6 6 14 7 7 13 8 8 18 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 9 16 16 9 15 15 19 21 21 18 22 22 12 17 17 11 17 17 15 16 16 14 20 20 13 20 20 18 19 19 120.3633 120.4078 119.2289 120.0074 120.0076 119.985 119.2283 120.3916 120.38 119.1748 120.4382 120.387 120.0072 119.9122 120.0806 120.0119 119.9127 120.0755 119.8751 120.125 119.9998 119.9195 120.079 120.0015 119.981 120.0162 120.0028 117.398 122.6101 119.9919 117.3961 122.6012 120.0027 119.9935 120.0052 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 2 2 9 9 10 10 21 21 10 10 22 22 3 3 12 12 4 4 11 11 6 6 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 13 14 13 14 1 16 1 16 2 15 2 15 19 21 19 21 18 22 18 22 4 17 4 17 3 17 3 17 7 20 7 20 6 20 6 20 5 16 5 16 5 15 5 15 8 19 8 19 8 18 8 18 90.0072 -89.9884 -90.0164 89.988 -0.0581 -179.9998 179.9653 0.0235 -0.0489 179.9903 179.9277 -0.033 -179.9766 0.0059 0.019 -179.9985 179.9671 -0.0138 -0.0285 179.9906 0.0882 -179.9364 -179.9707 0.0047 -0.0142 -179.9459 179.9461 0.0143 179.9765 0.0095 -0.0059 -179.973 -179.9683 0.0095 0.0126 179.9904 0.0542 -179.9174 179.9858 0.0142 -0.0199 179.9516 -179.9952 -0.0237 -0.0091 179.9956 -179.9857 0.019 0.0109 -179.9937 179.9762 -0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 12246 NPrTT= 57034 LenC2= 9301 LenP2D= 27222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01468 0.01891 0.01943 0.02092 0.02116 0.02123 0.02141 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.15982 0.16000 0.18882 0.23486 0.24035 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25015 0.25191 0.26978 0.31038 0.31137 0.31165 0.31227 0.31581 0.32342 0.32454 0.34967 0.35054 0.39112 0.42401 0.42442 0.42525 0.42717 0.45745 0.46199 0.46455 0.46463 0.46470 0.46481 0.46552 0.52583 RFO step: Lambda=-4.74213245D-05 EMin= 1.46835886D-02 1 2 3 0.00142629 0.00000343 0.00000000 0.00000184 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.40233 3.40228 3.39340 3.39339 3.39073 3.40382 3.40385 3.39833 2.83559 2.68080 2.68079 2.67201 2.67202 2.67510 2.67508 2.66137 2.06732 2.66135 2.06733 2.67635 2.67633 2.67660 2.67656 2.11284 2.11293 2.05742 2.09683 2.09681 2.08954 2.07446 2.08814 2.12058 2.07440 2.08821 2.12057 2.09304 2.10661 2.08353 2.09306 2.10659 2.08354 2.10083 2.09510 2.08726 2.10089 2.09505 2.08725 2.09494 2.09496 2.09329 2.06634 2.10594 2.11090 2.06632 2.10595 2.11092 2.10713 2.10714 2.06891 1.57089 -1.57063 -1.57061 1.57105 0.00014 3.14156 -3.14154 -0.00012 0.00010 3.14151 -3.14141 0.00000 -3.14156 0.00010 -0.00003 -3.14156 3.14157 -0.00012 0.00005 3.14154 -0.00004 -3.14157 -3.14146 0.00020 0.00009 3.14144 -3.14132 0.00003 -3.14146 -0.00002 0.00007 3.14151 3.14149 -0.00001 0.00000 -3.14150 -0.00002 3.14140 -3.14137 0.00004 -0.00028 3.14150 3.14126 -0.00016 0.00006 -3.14154 3.14156 -0.00004 -0.00011 3.14150 -3.14154 0.00006 0.00124 0.00125 0.00019 0.00019 0.00039 0.00204 0.00203 -0.00031 -0.00076 -0.00082 -0.00082 -0.00053 -0.00054 -0.00110 -0.00110 -0.00063 -0.00040 -0.00063 -0.00040 -0.00085 -0.00084 -0.00102 -0.00101 0.00031 0.00030 -0.00061 -0.00017 -0.00017 0.00034 -0.00048 0.00002 0.00046 -0.00048 0.00001 0.00046 -0.00061 0.00028 0.00034 -0.00061 0.00028 0.00034 0.00024 -0.00008 -0.00016 0.00023 -0.00007 -0.00016 0.00000 0.00000 0.00001 -0.00061 -0.00023 0.00084 -0.00061 -0.00023 0.00084 0.00040 0.00040 -0.00079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00591 0.00593 0.00456 0.00456 0.00461 0.00746 0.00745 0.00499 0.00201 -0.00074 -0.00076 0.00022 0.00022 -0.00101 -0.00101 -0.00130 0.00028 -0.00130 0.00028 -0.00068 -0.00068 -0.00050 -0.00049 0.00094 0.00087 -0.00181 -0.00075 -0.00074 0.00149 -0.00023 -0.00115 0.00138 -0.00018 -0.00121 0.00139 -0.00185 0.00223 -0.00038 -0.00185 0.00223 -0.00038 0.00053 -0.00007 -0.00046 0.00049 -0.00003 -0.00046 0.00004 -0.00001 -0.00004 0.00027 -0.00235 0.00207 0.00028 -0.00234 0.00207 0.00098 0.00096 -0.00194 0.00000 -0.00001 0.00006 0.00005 0.00014 0.00000 0.00008 -0.00006 0.00011 0.00002 0.00017 0.00008 -0.00006 -0.00001 -0.00005 0.00000 0.00008 0.00003 0.00007 0.00002 -0.00020 -0.00015 -0.00005 0.00000 0.00004 -0.00012 0.00013 -0.00004 0.00006 -0.00002 0.00001 -0.00007 -0.00008 -0.00003 -0.00003 0.00003 -0.00012 -0.00020 0.00004 -0.00003 0.00002 0.00010 -0.00002 0.00005 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00002 0.00006 0.00007 0.00090 0.00092 -0.00207 -0.00206 -0.00138 0.00259 0.00257 -0.00418 -0.00293 -0.00112 -0.00110 -0.00108 -0.00108 -0.00150 -0.00149 -0.00019 -0.00150 -0.00019 -0.00151 -0.00112 -0.00109 -0.00180 -0.00178 0.00083 0.00081 -0.00165 -0.00035 -0.00034 0.00069 -0.00221 0.00096 0.00126 -0.00221 0.00095 0.00126 -0.00142 -0.00046 0.00189 -0.00143 -0.00045 0.00188 0.00081 -0.00035 -0.00046 0.00077 -0.00032 -0.00045 -0.00004 0.00000 0.00004 -0.00294 0.00055 0.00240 -0.00294 0.00055 0.00239 0.00131 0.00132 -0.00263 0.00006 0.00000 -0.00011 -0.00017 -0.00029 0.00002 -0.00012 0.00019 -0.00028 0.00012 -0.00045 -0.00005 0.00002 -0.00010 0.00008 -0.00004 -0.00006 0.00011 -0.00012 0.00005 0.00025 0.00008 -0.00007 -0.00024 -0.00009 0.00036 -0.00049 -0.00004 -0.00023 0.00005 -0.00011 0.00016 0.00020 0.00003 0.00004 -0.00014 0.00012 0.00044 -0.00033 -0.00001 0.00029 -0.00003 0.00047 0.00014 -0.00008 -0.00008 0.00010 0.00010 0.00014 0.00015 -0.00014 -0.00014 0.00681 0.00685 0.00250 0.00250 0.00323 0.01004 0.01002 0.00081 -0.00092 -0.00186 -0.00185 -0.00086 -0.00087 -0.00251 -0.00250 -0.00150 -0.00123 -0.00148 -0.00123 -0.00180 -0.00178 -0.00230 -0.00227 0.00177 0.00169 -0.00346 -0.00110 -0.00108 0.00218 -0.00245 -0.00020 0.00264 -0.00239 -0.00026 0.00265 -0.00327 0.00177 0.00150 -0.00328 0.00178 0.00150 0.00134 -0.00042 -0.00092 0.00126 -0.00035 -0.00091 0.00001 0.00000 0.00000 -0.00267 -0.00180 0.00447 -0.00266 -0.00180 0.00446 0.00229 0.00228 -0.00457 0.00007 -0.00001 -0.00005 -0.00012 -0.00015 0.00002 -0.00004 0.00013 -0.00017 0.00014 -0.00028 0.00003 -0.00004 -0.00011 0.00004 -0.00004 0.00002 0.00014 -0.00005 0.00007 0.00005 -0.00008 -0.00011 -0.00024 -0.00005 0.00024 -0.00036 -0.00007 -0.00017 0.00002 -0.00010 0.00009 0.00012 0.00000 0.00001 -0.00011 -0.00001 0.00024 -0.00029 -0.00004 0.00032 0.00007 0.00045 0.00020 -0.00005 -0.00007 0.00007 0.00006 0.00011 0.00013 -0.00008 -0.00007 3.40914 3.40913 3.39589 3.39589 3.39396 3.41386 3.41387 3.39914 2.83466 2.67894 2.67894 2.67115 2.67115 2.67258 2.67258 2.65988 2.06610 2.65987 2.06610 2.67455 2.67455 2.67430 2.67430 2.11462 2.11461 2.05396 2.09573 2.09573 2.09172 2.07201 2.08795 2.12323 2.07201 2.08795 2.12322 2.08977 2.10837 2.08504 2.08978 2.10836 2.08505 2.10216 2.09468 2.08634 2.10215 2.09470 2.08634 2.09494 2.09496 2.09328 2.06367 2.10414 2.11537 2.06366 2.10415 2.11538 2.10942 2.10942 2.06435 1.57096 -1.57064 -1.57066 1.57093 -0.00001 3.14158 -3.14158 0.00001 -0.00007 -3.14154 3.14150 0.00004 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 0.00002 3.14154 -3.14157 -0.00005 0.00004 -3.14150 3.14151 -0.00004 3.14156 0.00000 -0.00003 -3.14158 -3.14157 -0.00001 0.00001 3.14157 -0.00002 -3.14155 3.14152 0.00000 0.00004 3.14157 -3.14148 0.00004 0.00001 3.14158 -3.14156 0.00001 0.00001 -3.14156 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002035 0.000496 0.005101 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539937e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 16 18 19 11 12 15 16 17 18 19 20 10 11 12 13 14 16 15 19 21 18 22 17 17 20 20 1.8004 1.8004 1.7957 1.7957 1.7943 1.8012 1.8012 1.7983 1.5005 1.4186 1.4186 1.414 1.414 1.4156 1.4156 1.4083 1.094 1.4083 1.094 1.4163 1.4163 1.4164 1.4164 -DE/DX = 0.0012|-DE/DX = 0.0013|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.002|-DE/DX = 0.002|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = -0.001 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 10 10 11 9 9 13 1 1 9 2 2 9 10 10 19 10 10 18 3 3 12 4 4 11 5 5 15 6 6 14 7 7 13 8 8 18 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 9 16 16 9 15 15 19 21 21 18 22 22 12 17 17 11 17 17 15 16 16 14 20 20 13 20 20 18 19 19 121.0569 121.0618 117.8813 120.1396 120.1384 119.7219 118.8576 119.6418 121.5005 118.8546 119.6455 121.4999 119.9226 120.6996 119.3778 119.9232 120.6985 119.3783 120.3686 120.0402 119.5913 120.3721 120.0374 119.5905 120.031 120.0326 119.9364 118.3926 120.6618 120.9457 118.3917 120.6618 120.9465 120.7296 120.7304 118.54 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 2 2 9 9 10 10 21 21 10 10 22 22 3 3 12 12 4 4 11 11 6 6 14 14 7 7 13 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 13 14 13 14 1 16 1 16 2 15 2 15 19 21 19 21 18 22 18 22 4 17 4 17 3 17 3 17 7 20 7 20 6 20 6 20 5 16 5 16 5 15 5 15 8 19 8 19 8 18 8 90.0054 -89.9906 -89.9893 90.0147 0.0081 179.9981 -179.997 -0.007 0.0056 -180.0048 180.0106 0.0003 -179.9979 0.0057 -0.0019 180.0018 -180.0011 -0.0071 0.0029 -180.0031 -0.0022 180.0013 -179.9922 0.0114 0.0052 -180.0085 180.0157 0.0019 180.0075 -0.0012 0.0039 -180.0049 -180.0059 -0.0007 0.0 180.0052 -0.0009 -180.0112 180.0128 0.0024 -0.0158 179.9946 -180.0193 -0.009 0.0035 180.0029 -180.0019 -0.0024 -0.0061 -180.0056 180.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 427.75239999999985 AuxInfo=1/0/N:13,14,10,19,18,9,20,11,12,16,15,17,7,6,8,1,2,4,3,5/E:(1,2)(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s10;s10;s3s12;s4s11;s5s15s16;s6s14;s7s13;s8s18s19;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.424800 0.000000 6.277421 3.146806 0.000000 3.147009 6.277129 5.438201 0.000000 5.442906 5.442715 3.140843 3.140679 0.000000 5.674566 5.674832 8.266339 8.265390 9.294364 0.000000 5.673619 5.676463 8.267414 8.266284 9.294332 5.489001 0.000000 6.402209 6.404675 9.352353 9.350723 10.519400 3.196929 3.196894 0.000000 2.718471 2.717570 4.028109 4.028561 4.544100 5.131462 5.131373 5.975300 0.000000 2.996135 2.995728 5.188552 5.188723 5.991000 3.984785 3.984663 4.528400 1.446900 0.000000 1.744495 4.018303 4.532962 2.722193 4.021733 5.867396 5.867590 6.791086 1.400382 2.470428 0.000000 4.019037 1.744257 2.721443 4.532915 4.021243 5.868736 5.868856 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4.105147 2.788666 2.788618 1.794299 7.853243 7.853166 8.997149 2.856265 4.356793 2.447383 2.447396 5.212186 5.212247 1.416266 1.416255 0.000000 4.589150 4.589676 7.322026 7.321635 8.358597 1.801222 4.107903 2.800573 3.818119 2.443241 4.678330 4.678553 2.817545 1.408328 6.019694 6.019500 6.588559 0.000000 4.589452 4.589287 7.321672 7.321848 8.358432 4.107880 1.801241 2.800569 3.818126 2.443234 4.678418 4.678429 1.408337 2.817532 6.019564 6.019593 6.588517 2.435007 0.000000 5.009442 5.009616 7.892701 7.892597 8.993131 2.802263 2.802266 1.798316 4.342567 2.842040 5.217894 5.218007 2.457859 2.457856 6.604869 6.604789 7.198832 1.416394 1.416376 0.000000 3.835034 3.834265 5.896356 5.897008 6.692166 5.712418 2.871736 4.966574 2.749191 2.185302 3.467927 3.467694 1.093981 3.442473 4.569015 4.569270 5.029712 3.911444 2.166063 3.441991 0.000000 3.834365 3.835096 5.897136 5.896517 6.692523 2.871745 5.712426 4.966578 2.749154 2.185299 3.467694 3.467981 3.442467 1.093983 4.569312 4.569034 5.029798 2.166062 3.911433 3.442000 4.356261 0.000000 0.2839754 0.0920043 0.0840212 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= 235 235 235 235 241 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 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= 12246 NPrTT= 57034 LenC2= 9151 LenP2D= 26801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 233 234 235 236 236 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.34725721496 -4137.31556054415 0.031696670814 -4137.45777720504 -0.142216660894 -4137.51521560764 -0.057438402599 -4137.60604720683 -0.090831599186 -4137.61174091595 -0.005693709119 -4137.61264447083 -0.000903554879 -4137.61269360572 -0.000049134891 -4137.61270335242 -0.000009746700 -4137.61307532008 -0.000371967662 -4137.61307593511 -0.000000615035 -4137.61307553109 0.000000404028 -4137.61307613986 -0.000000608776 -4137.61307615243 -0.000000012569 -4137.61307615332 -0.000000000893 -4137.61307615349 -0.000000000167 -4137.61307615359 -0.000000000095 -4137.61307615350 0.000000000082 -4137.61307615 18 4.126585592485e+03 -1.511737290749e+04 4.198232438848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645319. IVT= 237818 IEndB= 237818 NGot= 4160749568 MDV= 3510836670 LenX= 3510836670 LenY= 3510764405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53865474e-01 4.97778107e-04 2.27310793e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.013527309 -0.023449140 0.000029808 0.013505633 0.023616395 -0.000015439 -0.014093472 0.023232880 -0.000024381 -0.013983061 -0.023246774 0.000008241 -0.025927716 -0.000035959 -0.000005116 0.019448444 0.000012693 0.030105224 0.019440012 -0.000018529 -0.030098072 0.031749440 -0.000016417 -0.000005466 -0.012426378 -0.000069245 0.000030021 0.017307916 0.000072227 0.000067891 -0.005024933 0.013131281 -0.000091413 -0.004802448 -0.013337216 0.000011673 -0.004258762 -0.000008641 -0.007854077 -0.004276702 -0.000012557 0.007784712 0.002949120 -0.000747869 0.000041382 0.002818881 0.000849877 0.000017263 0.004685132 0.000016838 0.000006664 -0.019740284 -0.000008786 -0.012131644 -0.019721940 -0.000014742 0.012005272 -0.000084710 0.000028601 0.000099237 -0.000534237 0.000003076 -0.003566696 -0.000557243 0.000002006 0.003584914 0.031749440 0.011898125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4137.63195688259 -4137.63231278355 -0.000355900956 -4137.63219073745 0.000122046098 -4137.63240341227 -0.000212674819 -4137.63240732403 -0.000003911762 -4137.63281293952 -0.000405615490 -4137.63281336054 -0.000000421025 -4137.63281265564 0.000000704902 -4137.63281366625 -0.000001010609 -4137.63281370939 -0.000000043139 -4137.63281371123 -0.000000001839 -4137.63281371123 0.000000000002 -4137.63281371116 0.000000000065 -4137.63281371108 0.000000000080 -4137.63281371 14 4.125107527716e+03 -1.499273795931e+04 4.136762781134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645319. IVT= 237818 IEndB= 237818 NGot= 4160749568 MDV= 3510836670 LenX= 3510836670 LenY= 3510764405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -100.745327 -100.744013 -100.744013 -100.743520 -100.743518 -100.732566 -100.731277 -100.731275 -10.025078 -10.022140 -10.022111 -10.020770 -10.020767 -10.008487 -10.005532 -10.005502 -9.987178 -9.970835 -9.954486 -9.954469 -9.224144 -9.222841 -9.222827 -9.222409 -9.222395 -9.211364 -9.210279 -9.210263 -7.050766 -7.049434 -7.049433 -7.048772 -7.048769 -7.037830 -7.036520 -7.036518 -7.036036 -7.034993 -7.034708 -7.034708 -7.034420 -7.034416 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0.353890 0.359452 0.361501 0.369288 0.378312 0.379065 0.388554 0.398061 0.424746 0.439936 0.442805 0.454962 0.464825 0.465832 0.474850 0.485568 0.492944 0.499503 0.509466 0.528285 0.553342 0.559192 0.582324 0.586656 0.595449 0.603912 0.618157 0.623710 0.627970 0.634410 0.647875 0.648562 0.657253 0.666132 0.680372 0.688340 0.697806 0.699081 0.701673 0.714398 0.722571 0.723301 0.738718 0.764643 0.767721 0.781013 0.800411 0.812353 0.855039 0.863718 0.874962 0.893085 0.911171 0.917414 0.919758 0.946427 0.957195 0.985214 1.007057 1.008665 1.023772 1.117940 1.121239 1.130512 1.163549 1.184510 1.194187 1.219542 1.273537 1.282306 1.398857 5.800737 5.811137 5.820169 5.826998 5.830366 5.836138 5.839994 5.854090 5.857854 5.858284 5.860271 5.863204 5.875633 5.875754 5.877704 5.882553 5.882612 5.886075 5.892832 5.892833 5.901694 5.940715 5.958589 5.982664 8.610533 8.687837 8.781143 8.837306 8.845660 8.914558 8.918275 8.941450 22.165416 22.352134 22.495198 22.501399 22.517127 22.568705 22.612886 22.615019 22.630137 22.644153 22.747924 22.752314 217.492652 217.579482 217.685492 217.748282 217.759868 217.834533 217.837439 217.856892 137.016815 137.016798 137.016827 137.016789 137.016792 137.016842 137.016818 137.016823 15.955460 15.954475 15.956042 15.954770 15.955229 15.955513 15.954884 15.956437 15.953492 15.954352 15.952848 15.954390 21.398396 21.398422 21.398385 21.398369 21.398331 21.398432 21.398156 21.398116 20.478244 20.478279 20.478292 20.478499 20.478504 20.478472 20.478433 20.478438 20.498072 20.498833 20.498079 20.498085 20.497748 20.497783 20.498775 20.498791 20.498553 20.498554 20.498004 20.498746 20.497775 20.497778 20.498211 20.498217 1.842335 1.906250 2.379561 2.341160 2.537879 2.902772 2.615354 2.880240 2.795869 2.486858 2.304597 2.123088 2.514577 2.253668 1.931950 2.093105 1.816059 1.902908 1.359580 1.711068 1.349744 1.934631 2.280601 2.180066 2.188875 1.992385 1.240094 1.733612 2.127330 1.420969 1.947457 1.954798 1.658607 1.595611 1.764753 1.747577 1.779902 2.259250 2.242924 2.302255 2.353998 2.372446 2.262703 2.271790 2.416686 2.562300 2.230728 2.684715 2.626393 1.977571 1.976634 1.885811 1.953499 2.774812 1.781818 1.804889 1.732153 1.630614 2.724606 2.771074 2.970589 2.752991 3.119576 3.095298 2.952888 2.117481 1.948575 1.288088 0.931793 1.496292 2.171919 1.096694 1.092660 1.476800 1.609933 1.799463 1.315658 1.574522 1.408114 1.273525 1.569935 1.542799 1.518395 2.275711 2.105602 2.064810 1.455016 2.348107 2.023131 2.635031 1.833129 2.268640 2.087042 1.568222 2.621881 1.702761 1.699337 2.390302 1.808231 1.666773 2.299454 1.749296 1.578628 2.360729 2.624843 2.105003 2.388713 2.714555 2.374382 3.345132 2.561002 3.064790 2.186197 1.964191 3.178381 3.029921 2.671059 3.079030 3.049810 3.112393 3.146053 3.095899 3.187266 3.148464 3.116690 3.180424 3.052924 3.203034 2.671855 2.994092 3.241916 3.029782 3.086451 2.865511 3.042955 2.831322 2.656303 2.712427 2.892616 3.125800 2.707200 3.009319 3.240104 2.996937 3.048190 3.004132 2.972070 3.022956 3.077045 3.283590 3.083675 3.199570 3.009273 3.100091 3.545471 3.918206 3.778754 3.650320 3.388616 4.024932 4.171345 2.884542 4.417161 3.304378 16.522689 16.518730 16.522720 16.519324 16.516120 16.525469 16.574845 16.515782 16.561295 16.512075 16.557683 16.511764 16.515742 16.571973 16.512182 16.547964 16.534972 16.576600 16.593081 16.569567 16.587049 16.517302 16.505371 16.493943 34.783743 34.816951 34.865109 34.892994 34.905130 34.945803 34.927080 34.931405 57.407747 57.403521 57.407716 57.411199 57.406623 57.408452 57.399915 57.395292 57.388836 57.397647 57.382238 57.389447 561.726984 561.811182 561.939185 561.994065 562.020681 562.089509 562.104975 562.125373 4.125107527716D+03 PT1145.300S 2017-06-18T17:26:16.000+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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.081253 0.081410 0.084652 0.084634 0.095485 0.042892 0.042833 0.069400 0.689308 0.326671 -0.417206 -0.417255 -0.348969 -0.348857 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97518 1.00925 1.09785 0.92415 1.79818 1.78657 1.80227 0.22726 0.22835 0.22738 0.87021 0.72020 0.91670 0.82023 0.62791 0.94865 0.74385 1.22398 0.97518 1.00925 1.09785 0.92415 1.79819 1.78657 1.80227 0.22726 0.22835 0.22738 0.87027 0.72015 0.91670 0.82029 0.62783 0.94864 0.74386 1.22398 0.97517 1.00935 1.09932 0.91683 1.79840 1.78612 1.80244 0.22724 0.22845 0.22750 0.87325 0.71407 0.91761 0.82010 0.61698 0.95427 0.74386 1.22398 0.97517 1.00935 1.09932 0.91683 1.79841 1.78612 1.80244 0.22724 0.22845 0.22750 0.87330 0.71402 0.91761 0.82017 0.61690 0.95427 0.74386 1.22398 0.97516 1.00940 1.09989 0.91488 1.78005 1.80449 1.80240 0.22904 0.22662 0.22749 0.63548 0.95235 0.91724 0.51102 0.92039 0.95276 0.74385 1.22400 0.97493 1.00974 1.09506 0.92318 1.79907 1.80248 1.78570 0.22725 0.22761 0.22854 0.88042 0.91686 0.70792 0.85917 0.96373 0.62085 0.74385 1.22400 0.97493 1.00974 1.09506 0.92318 1.79907 1.80248 1.78570 0.22725 0.22761 0.22854 0.88042 0.91686 0.70791 0.85918 0.96374 0.62084 0.74385 1.22399 0.97506 1.00953 1.09790 0.91463 1.78035 1.80238 1.80431 0.22902 0.22756 0.22671 0.63908 0.91625 0.94906 0.52182 0.95691 0.93026 1.17432 0.81382 0.74968 0.38266 0.91157 0.88592 0.81064 -0.12435 -0.41293 0.22565 1.17433 0.81391 0.74919 0.43484 0.88317 0.80085 0.92046 -0.15895 0.25337 -0.19235 1.17442 0.81382 0.73347 0.74793 0.88512 0.81946 0.84745 0.03973 0.03032 0.25289 1.17442 0.81382 0.73347 0.74793 0.88516 0.81943 0.84745 0.03972 0.03033 0.25289 1.17436 0.81396 0.75201 0.54144 0.89688 0.77839 0.94538 0.03511 0.21147 0.19202 1.17436 0.81396 0.75201 0.54144 0.89688 0.77839 0.94537 0.03510 0.21147 0.19202 1.17438 0.81392 0.73289 0.67236 0.88805 0.81589 0.85921 -0.05330 -0.05884 0.23905 1.17438 0.81392 0.73289 0.67236 0.88808 0.81585 0.85921 -0.05334 -0.05880 0.23905 1.17439 0.81392 0.73207 0.71533 0.78552 0.91982 0.85419 -0.03829 -0.08676 0.23605 1.17444 0.81393 0.74246 0.65990 0.90997 0.83904 0.80149 -0.02591 0.24345 -0.11324 1.17444 0.81393 0.74246 0.65990 0.90997 0.83904 0.80148 -0.02592 0.24345 -0.11324 1.17441 0.81392 0.73366 0.71485 0.78008 0.85421 0.92281 -0.03486 0.23937 -0.09802 0.50852 0.21445 0.50852 0.21445 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.051819 0.051831 0.065071 0.065076 0.073505 0.009644 0.009633 0.051323 0.583026 0.321173 -0.344603 -0.344624 -0.341025 -0.341013 -0.083606 -0.083613 -0.106247 -0.045522 -0.045500 -0.100415 0.277034 0.277032 0.00000 -5.61074433e-01 -7.32282935e-07 9.85295830e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4261 0.0000 0.0000 1.4261 -179.2035 -171.0469 -166.9072 -0.0007 0.0009 0.0011 -6.8176 1.3389 5.4787 -0.0007 0.0009 0.0011 -17.9496 -0.0332 0.0173 4.9425 -0.0157 0.0019 0.5098 -0.0097 0.0039 -0.0005 -11131.4109 -2582.8428 -1529.5988 -0.4489 -0.0817 -0.4517 0.4323 -0.1207 0.5350 -2282.0500 -2141.8174 -719.2205 0.1393 -0.0350 -0.1465 0 -4137.6328137 4.948E-9 0.001089 -5.068731,0.995453,4.073278,-0.000486,0.0006597,0.0008066 C01 [X(C12H2Cl8)] -0.5610744 -0.0000007 0.0000099 @ 0.000752540 -0.001000785 -0.000002548 0.000752434 0.001010618 0.000004578 -0.000177808 0.000118436 0.000005789 -0.000171985 -0.000121864 -0.000001439 -0.000388814 0.000000120 0.000006249 0.000875510 -0.000001400 0.001840580 0.000872674 -0.000003773 -0.001834947 -0.000307046 -0.000000052 -0.000000462 0.001100981 -0.000009864 -0.000007947 0.000684114 -0.000003635 0.000005359 -0.002029703 0.002367349 0.000020580 -0.002020680 -0.002380301 -0.000005620 -0.000253989 0.000001791 -0.001064576 -0.000261512 0.000006943 0.001063471 0.000825086 -0.000526530 -0.000011454 0.000825290 0.000529322 -0.000006935 0.001290779 0.000010273 -0.000003860 -0.001714644 0.000002876 -0.004045310 -0.001720300 0.000010230 0.004030109 0.000724639 -0.000005129 0.000009014 0.000170476 -0.000001506 0.000364434 0.000171959 -0.000003119 -0.000365065 427.75239999999985 AuxInfo=1/0/N:13,14,10,19,18,9,20,11,12,16,15,17,7,6,8,1,2,4,3,5/E:(1,2)(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s10;s10;s3s12;s4s11;s5s15s16;s6s14;s7s13;s8s18s19;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000091722 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 427.75239999999985 0 1 AuxInfo=1/0/N:13,14,10,19,18,9,20,11,12,16,15,17,7,6,8,1,2,4,3,5/E:(1,2)(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s10;s10;s3s12;s4s11;s5s15s16;s6s14;s7s13;s8s18s19;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4961.inp" -scrdir="/scratch/" chk=000091722-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 000091722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.004045 0.001089 0.007184 0.002635 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.055741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2593.2348527059 268 584 268 105 105 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 0 427.75239999999985 AuxInfo=1/0/N:13,14,10,19,18,9,20,11,12,16,15,17,7,6,8,1,2,4,3,5/E:(1,2)(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s10;s10;s3s12;s4s11;s5s15s16;s6s14;s7s13;s8s18s19;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546227 0.000000 6.418184 3.214010 0.000000 3.214021 6.418180 5.564713 0.000000 5.561816 5.561831 3.213199 3.213157 0.000000 5.839666 5.840364 8.497161 8.496555 9.551279 0.000000 5.840253 5.839636 8.496441 8.497004 9.550949 5.597660 0.000000 6.582802 6.582961 9.596531 9.596429 10.791448 3.253880 3.253894 0.000000 2.778390 2.778324 4.123537 4.123582 4.650564 5.283473 5.283494 6.140884 0.000000 3.075512 3.075533 5.328110 5.328102 6.151092 4.088795 4.088797 4.640356 1.500528 0.000000 1.800433 4.089159 4.617751 2.792673 4.102773 6.040360 6.040539 6.979343 1.418616 2.541727 0.000000 4.089209 1.800411 2.792620 4.617770 4.102766 6.040615 6.040388 6.979446 1.418612 2.541785 2.430464 0.000000 3.653429 3.653090 6.069405 6.069694 6.969060 4.618449 2.764112 4.116233 2.526169 1.413966 3.410246 3.410188 0.000000 3.653034 3.653597 6.069848 6.069432 6.969266 2.764101 4.618454 4.116224 2.526160 1.413974 3.410122 3.410369 2.445630 0.000000 4.622483 2.786875 1.795707 4.107375 2.787275 7.299238 7.298985 8.378579 2.472833 3.848540 2.822050 1.415593 4.689318 4.689497 0.000000 2.786849 4.622479 4.107398 1.795706 2.787288 7.298980 7.299173 8.378501 2.472849 3.848513 1.415599 2.822068 4.689408 4.689289 2.452249 0.000000 4.105122 4.105148 2.788666 2.788618 1.794299 7.853243 7.853166 8.997149 2.856265 4.356793 2.447383 2.447397 5.212187 5.212247 1.416266 1.416255 0.000000 4.589150 4.589676 7.322026 7.321635 8.358597 1.801223 4.107903 2.800573 3.818119 2.443241 4.678330 4.678553 2.817545 1.408328 6.019694 6.019500 6.588560 0.000000 4.589452 4.589287 7.321672 7.321848 8.358432 4.107881 1.801241 2.800569 3.818126 2.443234 4.678418 4.678430 1.408337 2.817532 6.019564 6.019593 6.588517 2.435006 0.000000 5.009442 5.009615 7.892700 7.892597 8.993131 2.802264 2.802266 1.798317 4.342567 2.842039 5.217894 5.218006 2.457859 2.457856 6.604869 6.604788 7.198832 1.416394 1.416376 0.000000 3.835034 3.834265 5.896356 5.897008 6.692166 5.712418 2.871736 4.966574 2.749190 2.185301 3.467927 3.467693 1.093980 3.442473 4.569015 4.569270 5.029712 3.911443 2.166063 3.441990 0.000000 3.834365 3.835096 5.897136 5.896517 6.692523 2.871745 5.712426 4.966578 2.749155 2.185300 3.467695 3.467982 3.442467 1.093983 4.569312 4.569035 5.029799 2.166062 3.911433 3.441999 4.356261 0.000000 C12H2Cl8 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 0 427.75239999999985 AuxInfo=1/0/N:13,14,10,19,18,9,20,11,12,16,15,17,7,6,8,1,2,4,3,5/E:(1,2)(4,5)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s10;s10;s3s12;s4s11;s5s15s16;s6s14;s7s13;s8s18s19;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2839754 0.0920043 0.0840212 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= 12246 NPrTT= 57034 LenC2= 9151 LenP2D= 26801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 233 234 235 236 236 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.40781414051 -4137.37523425215 0.032579888359 -4137.45879707194 -0.083562819790 -4137.40271339773 0.056083674212 -4137.61214524435 -0.209431846619 -4137.62907840437 -0.016933160023 -4137.63211402037 -0.003035616000 -4137.63237658172 -0.000262561348 -4137.63240753317 -0.000030951451 -4137.63240881703 -0.000001283861 -4137.63281298616 -0.000404169135 -4137.63281361827 -0.000000632102 -4137.63281336747 0.000000250793 -4137.63281370993 -0.000000342456 -4137.63281371337 -0.000000003444 -4137.63281371505 -0.000000001680 -4137.63281371511 -0.000000000058 -4137.63281371502 0.000000000095 -4137.63281371514 -0.000000000118 -4137.63281372 19 4.125107528575e+03 -1.499273799335e+04 4.136762798358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645207. IVT= 237706 IEndB= 237706 NGot= 939524096 MDV= 289611310 LenX= 289611310 LenY= 289539045 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= 36046 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659414735. 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= 36046 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= 2.48D-14 1.45D-09 XBig12= 5.59D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.48D-14 1.45D-09 XBig12= 7.74D+01 1.39D+00. 66 vectors produced by pass 2 Test12= 2.48D-14 1.45D-09 XBig12= 8.37D-01 2.16D-01. 66 vectors produced by pass 3 Test12= 2.48D-14 1.45D-09 XBig12= 3.02D-03 7.44D-03. 66 vectors produced by pass 4 Test12= 2.48D-14 1.45D-09 XBig12= 2.86D-06 2.22D-04. 38 vectors produced by pass 5 Test12= 2.48D-14 1.45D-09 XBig12= 1.56D-09 4.48D-06. 4 vectors produced by pass 6 Test12= 2.48D-14 1.45D-09 XBig12= 3.77D-13 6.07D-08. 2 vectors produced by pass 7 Test12= 2.48D-14 1.45D-09 XBig12= 1.59D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.360 0.000 187.144 0.004 0.010 151.943 513.033 0.001 362.543 0.010 0.023 287.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003S 2017-06-18T22:25:12.000+02:00 -100.74533 -100.74401 -100.74401 -100.74352 -100.74352 -100.73257 -100.73128 -100.73127 -10.02508 -10.02214 -10.02211 -10.02077 -10.02077 -10.00849 -10.00553 -10.00550 -9.98718 -9.97083 -9.95449 -9.95447 -9.22414 -9.22284 -9.22283 -9.22241 -9.22240 -9.21136 -9.21028 -9.21026 -7.05077 -7.04943 -7.04943 -7.04877 -7.04877 -7.03783 -7.03652 -7.03652 -7.03604 -7.03499 -7.03471 -7.03471 -7.03442 -7.03442 -7.03372 -7.03372 -7.03340 -7.03339 -7.02331 -7.02234 -7.02218 -7.02218 -7.02147 -7.02147 -0.89522 -0.86901 -0.85208 -0.84389 -0.82186 -0.81092 -0.80618 -0.79852 -0.78544 -0.77663 -0.72835 -0.69977 -0.69258 -0.68632 -0.61296 -0.58507 -0.58505 -0.56503 -0.51491 -0.50417 -0.48367 -0.48215 -0.45237 -0.44216 -0.43574 -0.42877 -0.42787 -0.42079 -0.40729 -0.40676 -0.39549 -0.37427 -0.37260 -0.37104 -0.35422 -0.34040 -0.32425 -0.32361 -0.32132 -0.32049 -0.31643 -0.30780 -0.30713 -0.29893 -0.29698 -0.29581 -0.29467 -0.27889 -0.27688 -0.25674 -0.25009 -0.24773 -0.24618 -0.10960 -0.09876 -0.09625 -0.08557 -0.08008 -0.07964 -0.05554 -0.03875 -0.01293 -0.01166 0.00025 0.00946 0.03753 0.05164 0.08735 0.12159 0.12873 0.15901 0.16583 0.16883 0.18974 0.19647 0.20003 0.21928 0.23868 0.24757 0.25170 0.26606 0.28392 0.28455 0.29722 0.30254 0.31615 0.31687 0.31716 0.32758 0.33019 0.34314 0.34401 0.35373 0.35389 0.35945 0.36150 0.36929 0.37831 0.37906 0.38855 0.39806 0.42475 0.43994 0.44280 0.45496 0.46483 0.46583 0.47485 0.48557 0.49294 0.49950 0.50947 0.52828 0.55334 0.55919 0.58232 0.58666 0.59545 0.60391 0.61816 0.62371 0.62797 0.63441 0.64787 0.64856 0.65725 0.66613 0.68037 0.68834 0.69781 0.69908 0.70167 0.71440 0.72257 0.72330 0.73872 0.76464 0.76772 0.78101 0.80041 0.81235 0.85504 0.86372 0.87496 0.89308 0.91117 0.91741 0.91976 0.94643 0.95719 0.98521 1.00706 1.00866 1.02377 1.11794 1.12124 1.13051 1.16355 1.18451 1.19419 1.21954 1.27354 1.28231 1.39886 5.80074 5.81114 5.82017 5.82700 5.83037 5.83614 5.83999 5.85409 5.85785 5.85828 5.86027 5.86320 5.87563 5.87575 5.87770 5.88255 5.88261 5.88608 5.89283 5.89283 5.90169 5.94071 5.95859 5.98266 8.61053 8.68784 8.78114 8.83731 8.84566 8.91456 8.91827 8.94145 22.16542 22.35213 22.49520 22.50140 22.51713 22.56870 22.61289 22.61502 22.63014 22.64415 22.74792 22.75231 217.49265 217.57948 217.68549 217.74828 217.75987 217.83453 217.83744 217.85689 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.051819 0.051831 0.065071 0.065076 0.073505 0.009644 0.009633 0.051323 0.583026 0.321173 -0.344603 -0.344624 -0.341025 -0.341014 -0.083607 -0.083612 -0.106247 -0.045521 -0.045500 -0.100414 0.277034 0.277032 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 19 20 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.051819 0.051831 0.065071 0.065076 0.073505 0.009644 0.009633 0.051323 0.583026 0.321173 -0.344603 -0.344624 -0.063991 -0.063981 -0.083607 -0.083612 -0.106247 -0.045521 -0.045500 -0.100414 0.00000 5.61075629e-01 6.11929773e-05 -2.39083059e-05 3.02360451e+02 1.51598715e-04 1.87143678e+02 4.26238164e-03 9.51270656e-03 1.51942619e+02 -1.7966 -0.0023 -0.0022 -0.0014 3.3101 4.2927 6.5261 30.4621 34.2260 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 4.2780 30.4547 34.2220 63.8783 74.0631 75.1538 98.3227 136.4868 179.7824 184.3379 191.8499 195.9750 200.7617 204.6836 204.9895 217.1893 231.1445 307.8636 324.4244 326.8607 329.1727 336.3562 336.6831 357.9667 435.3426 489.8834 491.9880 511.3949 536.8396 598.6674 610.3915 623.4229 641.1979 672.3482 709.1816 753.0191 758.2105 791.4844 821.1395 883.0650 884.0913 892.2754 1006.0971 1039.3459 1136.1572 1152.5843 1195.6288 1249.5128 1308.3790 1321.5151 1339.3737 1358.7700 1369.1881 1431.2605 1510.8818 1542.9258 1543.4897 1588.2284 3164.4635 3166.7672 23.1903 24.7582 23.5964 34.2354 32.8044 27.4971 20.8655 27.2825 12.6484 15.1172 4.6846 24.9219 28.0375 30.7600 34.3331 34.4917 23.7299 26.9250 12.4736 29.6612 7.1210 30.7105 11.6064 32.7161 9.2441 7.9417 13.4364 5.2805 7.7558 12.0751 10.8875 13.1523 10.1426 12.7601 3.3531 11.5463 11.3149 11.4417 12.3254 11.6243 1.5807 1.3605 7.4265 7.5550 2.3892 4.4907 1.6289 7.5340 11.9372 11.9989 5.8320 4.9266 3.7984 5.1656 11.9740 8.8307 11.7717 7.0870 1.0928 1.0939 0.0003 0.0135 0.0163 0.0823 0.1060 0.0915 0.1188 0.2994 0.2409 0.3027 0.1016 0.5639 0.6658 0.7593 0.8500 0.9586 0.7470 1.5036 0.7735 1.8671 0.4546 2.0471 0.7752 2.4700 1.0322 1.1229 1.9162 0.8137 1.3169 2.5498 2.3900 3.0117 2.4569 3.3985 0.9936 3.8575 3.8325 4.2231 4.8965 5.3407 0.7280 0.6382 4.4291 4.8085 1.8171 3.5148 1.3719 6.9304 12.0398 12.3462 6.1641 5.3591 4.1954 6.2346 16.1047 12.3861 16.5233 10.5327 6.4476 6.4633 0.0000 0.0462 0.0618 0.0000 0.0027 0.0336 0.0635 0.0129 0.0151 0.4393 0.0000 0.0853 0.0107 0.0135 0.0467 0.0011 0.0311 0.2450 0.0000 0.0105 3.3244 0.0643 0.5895 0.1210 4.3934 0.7210 45.7936 0.0000 0.0067 0.0000 12.7878 28.6962 0.7489 28.0468 30.2859 19.4545 53.2084 23.7124 0.7178 2.7185 12.3187 0.0000 15.3257 29.0509 3.4253 41.9475 13.9593 20.4111 175.8405 11.5937 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