Gaussian 09 GINC-KIMIK2073 CBGUSER 000090496 EM64L-G09RevD.01 16-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 122.10300000000001 0 1 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10417.inp" -scrdir="/scratch/" chk=000090496.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 000090496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 9 20 21 3 4 11 12 5 13 14 6 15 16 6 7 8 9 17 10 18 10 19 1.412 1.0113 1.0113 1.5362 1.5363 1.0945 1.0991 1.4959 1.0936 1.0948 1.496 1.0947 1.0935 1.3999 1.3846 1.3845 1.3965 1.0856 1.3966 1.0847 1.4039 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 20 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 6 4 4 5 5 5 9 6 6 10 1 1 7 8 8 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 20 21 21 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 6 7 7 5 8 8 9 17 17 10 18 18 7 10 10 9 19 19 120.0163 119.9994 119.9759 106.7385 112.4445 109.0441 112.4371 109.0506 107.0656 101.1585 111.3905 111.1883 112.576 110.1418 110.1205 101.157 111.1872 111.3815 110.1437 112.5762 110.1291 110.8703 128.0385 121.0529 110.8667 128.0331 121.0618 118.2775 120.4919 121.2305 118.2751 121.1808 120.544 119.729 119.606 120.6648 120.6626 119.0317 120.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 20 20 21 21 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 15 15 16 16 3 3 7 7 3 3 6 6 4 4 5 5 5 5 17 17 6 6 18 18 1 1 7 7 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 10 7 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 17 9 17 10 18 10 18 1 10 1 10 9 19 9 19 8 19 8 19 179.5706 -0.6275 0.6258 -179.5723 -29.0939 -148.9299 87.8354 -152.8357 87.3282 -35.9065 88.5772 -31.2588 -154.4935 29.0945 -87.8357 148.9258 152.8409 35.9108 -87.3277 -88.5723 154.4975 31.259 18.0884 -164.1724 137.0755 -45.1854 -99.6052 78.134 -18.0891 164.1744 99.6033 -78.1332 -137.0647 45.1987 0.0011 177.92 -177.9204 -0.0016 -178.1263 1.7955 -0.5924 179.3295 178.1247 -1.7746 0.5938 -179.3055 -179.6087 0.5915 0.47 -179.3297 -0.5898 179.747 179.3102 -0.353 -179.8016 -0.1427 -0.0016 179.6573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3301 LenP2D= 12036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.67D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.01141 0.01405 0.01533 0.01533 0.01678 0.01929 0.02080 0.02104 0.02212 0.02218 0.02223 0.03222 0.03362 0.04838 0.05070 0.05947 0.06095 0.06997 0.07333 0.08090 0.08150 0.09333 0.10948 0.15292 0.16000 0.16000 0.16004 0.16030 0.22048 0.22862 0.23183 0.23721 0.24441 0.25455 0.27795 0.28120 0.31042 0.32931 0.33782 0.34102 0.34270 0.34378 0.34405 0.34526 0.35092 0.35363 0.35501 0.40435 0.42151 0.43161 0.44549 0.45736 0.45761 0.46634 0.47162 0.49078 RFO step: Lambda=-1.40149938D-05. 1 2 3 0.00189702 0.00000540 0.00000000 0.00000692 0.00000464 0.00000464 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D53 D54 D55 D56 D57 D58 2.64966 1.91790 1.91808 2.95251 2.95313 2.08762 2.09175 2.88413 2.08899 2.09604 2.88498 2.09679 2.08892 2.68338 2.65826 2.66385 2.69634 2.07495 2.67194 2.07280 2.69521 2.07396 2.10536 2.10630 2.07142 1.83608 1.96868 1.90343 1.97107 1.90437 1.87896 1.79689 1.96461 1.93207 1.97733 1.92135 1.87211 1.79249 1.93118 1.96135 1.93027 1.97758 1.87170 1.92273 2.24452 2.11561 1.92992 2.26586 2.08707 2.08379 2.10638 2.09300 2.09236 2.10540 2.08541 2.10110 2.10004 2.08204 2.10547 2.09376 2.08394 3.13336 -0.00635 0.00747 -3.13224 -0.48371 -2.61897 1.56917 -2.63950 1.50841 -0.58663 1.55703 -0.57824 -2.67328 0.48234 -1.57809 2.61340 2.63661 0.57618 -1.51552 -1.55774 2.66501 0.57331 0.30581 -2.86318 2.43249 -0.73649 -1.75461 1.35959 -0.30551 2.86498 1.75555 -1.35714 -2.42554 0.74496 0.00006 3.11613 -3.11651 -0.00044 -3.11706 0.03052 -0.00553 -3.14113 3.11593 -0.03010 0.00545 -3.14058 -3.13328 0.00644 0.00237 -3.14110 -0.00447 3.13186 3.14150 -0.00535 3.13822 0.00186 -0.00150 -3.13787 -0.00080 0.00009 0.00000 -0.00043 -0.00044 -0.00009 -0.00035 -0.00053 -0.00003 0.00022 -0.00078 0.00019 0.00003 -0.00024 -0.00086 -0.00044 0.00021 -0.00009 -0.00054 -0.00005 -0.00011 -0.00003 0.00031 0.00021 -0.00052 -0.00034 0.00013 0.00008 0.00007 0.00003 0.00004 0.00027 0.00001 -0.00007 -0.00006 0.00001 -0.00015 0.00030 -0.00011 -0.00005 0.00006 -0.00004 -0.00015 -0.00018 -0.00009 0.00027 -0.00005 0.00046 -0.00042 0.00022 0.00007 -0.00029 0.00032 -0.00009 -0.00023 0.00028 0.00028 -0.00056 0.00015 0.00007 -0.00022 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00008 0.00015 0.00010 0.00000 0.00022 -0.00008 -0.00018 0.00004 -0.00002 -0.00021 0.00009 -0.00006 -0.00025 0.00005 0.00005 -0.00013 0.00016 0.00005 0.00005 0.00020 0.00021 -0.00002 -0.00002 -0.00004 -0.00005 0.00002 0.00002 -0.00015 -0.00016 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00229 0.00013 0.00017 -0.00032 0.00018 -0.00038 0.00021 -0.00081 0.00061 0.00071 -0.00139 0.00064 0.00060 0.00073 -0.00109 -0.00044 0.00005 0.00044 -0.00129 0.00048 0.00064 0.00009 0.00045 0.00081 -0.00125 0.00084 -0.00214 0.00053 -0.00184 0.00066 0.00203 -0.00075 0.00194 0.00009 0.00112 0.00016 -0.00243 -0.00047 0.00028 0.00178 0.00036 0.00062 -0.00240 0.00039 -0.00096 0.00059 0.00014 0.00047 -0.00057 -0.00017 0.00083 -0.00066 0.00017 0.00037 -0.00054 -0.00040 0.00086 -0.00047 0.00046 -0.00006 -0.00040 0.00009 0.00047 -0.00040 -0.00002 0.00019 -0.00172 0.00001 0.00320 0.00130 0.00302 0.00164 -0.00026 0.00146 -0.00019 -0.00049 0.00118 -0.00340 -0.00370 -0.00203 -0.00156 -0.00186 -0.00019 -0.00007 0.00107 0.00239 0.00354 0.00015 0.00129 0.00044 -0.00092 0.00068 -0.00068 -0.00173 -0.00309 -0.00022 0.00101 -0.00123 -0.00001 -0.00053 -0.00017 0.00072 0.00108 0.00077 0.00043 -0.00071 -0.00105 -0.00035 -0.00072 -0.00070 -0.00107 0.00071 -0.00008 0.00104 0.00025 -0.00036 0.00042 0.00001 0.00080 -0.00085 0.00018 -0.00007 -0.00116 -0.00150 -0.00001 -0.00131 -0.00131 -0.00040 0.00042 -0.00185 0.00039 -0.00016 -0.00122 -0.00130 -0.00069 0.00083 -0.00049 -0.00044 -0.00039 -0.00045 -0.00009 0.00212 0.00113 -0.00322 -0.00340 0.00125 0.00074 0.00025 -0.00033 0.00141 0.00317 0.00028 -0.00137 -0.00018 0.00086 -0.00258 0.00310 -0.00168 -0.00078 0.00225 0.00021 -0.00287 -0.00154 0.00067 0.00091 -0.00064 0.00261 -0.00189 0.00132 0.00026 -0.00159 0.00147 -0.00048 -0.00099 0.00157 0.00080 -0.00236 0.00056 0.00075 -0.00130 0.00065 0.00044 -0.00182 -0.00203 0.00113 -0.00083 0.00324 0.00239 0.00044 0.00450 -0.00069 -0.00264 0.00142 -0.00167 -0.00522 0.00012 -0.00230 -0.00585 -0.00051 -0.00058 -0.00413 0.00121 0.00039 0.00209 0.00269 0.00440 -0.00012 0.00159 0.00093 -0.00237 0.00170 -0.00160 -0.00023 -0.00353 -0.00087 0.00213 -0.00242 0.00058 -0.00186 -0.00076 -0.00003 0.00107 0.00315 0.00236 -0.00043 -0.00122 -0.00088 -0.00067 -0.00196 -0.00175 -0.00026 0.00008 0.00052 0.00086 0.00102 0.00068 0.00081 0.00046 -0.00313 0.00031 0.00010 -0.00148 -0.00132 -0.00039 -0.00110 -0.00213 0.00021 0.00113 -0.00325 0.00103 0.00043 -0.00049 -0.00239 -0.00113 0.00087 -0.00005 -0.00173 0.00009 0.00019 0.00000 0.00257 0.00194 -0.00447 -0.00256 -0.00090 0.00127 -0.00160 0.00033 0.00345 0.00242 0.00221 -0.00128 0.00092 0.00102 -0.00501 0.00264 -0.00140 0.00098 0.00262 0.00082 -0.00527 -0.00114 -0.00030 0.00150 -0.00051 0.00307 -0.00246 0.00115 0.00109 -0.00225 0.00164 -0.00012 -0.00153 0.00117 0.00166 -0.00283 0.00101 0.00068 -0.00170 0.00075 0.00091 -0.00221 -0.00205 0.00132 -0.00255 0.00325 0.00559 0.00173 0.00752 0.00096 -0.00290 0.00289 -0.00186 -0.00571 0.00130 -0.00569 -0.00954 -0.00253 -0.00215 -0.00599 0.00102 0.00031 0.00316 0.00509 0.00793 0.00003 0.00287 0.00137 -0.00330 0.00239 -0.00228 -0.00196 -0.00663 -0.00108 0.00313 -0.00365 0.00056 -0.00238 -0.00092 0.00071 0.00216 0.00392 0.00279 -0.00114 -0.00227 -0.00123 -0.00139 -0.00265 -0.00282 0.00045 0.00000 0.00156 0.00111 0.00066 0.00110 0.00082 0.00126 2.64653 1.91821 1.91818 2.95104 2.95181 2.08723 2.09065 2.88200 2.08920 2.09716 2.88174 2.09782 2.08935 2.68290 2.65587 2.66272 2.69721 2.07490 2.67022 2.07289 2.69539 2.07396 2.10793 2.10824 2.06695 1.83352 1.96777 1.90470 1.96947 1.90470 1.88241 1.79931 1.96682 1.93078 1.97826 1.92238 1.86710 1.79513 1.92978 1.96233 1.93289 1.97840 1.86643 1.92159 2.24422 2.11712 1.92941 2.26893 2.08460 2.08493 2.10747 2.09075 2.09400 2.10529 2.08388 2.10226 2.10171 2.07921 2.10648 2.09445 2.08224 3.13410 -0.00543 0.00526 -3.13428 -0.48239 -2.62152 1.57242 -2.63391 1.51014 -0.57911 1.55799 -0.58115 -2.67039 0.48048 -1.58379 2.61470 2.63092 0.56664 -1.51805 -1.55989 2.65902 0.57433 0.30612 -2.86002 2.43758 -0.72856 -1.75458 1.36246 -0.30414 2.86168 1.75794 -1.35942 -2.42749 0.73833 -0.00102 3.11926 -3.12016 0.00012 -3.11944 0.02960 -0.00483 -3.13897 3.11985 -0.02730 0.00431 3.14034 -3.13451 0.00505 -0.00029 3.13927 -0.00402 3.13186 -3.14012 -0.00424 3.13888 0.00295 -0.00069 -3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000856 0.000226 0.009488 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036449e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 9 20 21 3 4 11 12 5 13 14 6 15 16 6 7 8 9 17 10 18 10 19 1.4021 1.0149 1.015 1.5624 1.5627 1.1047 1.1069 1.5262 1.1054 1.1092 1.5267 1.1096 1.1054 1.42 1.4067 1.4096 1.4268 1.098 1.4139 1.0969 1.4262 1.0975 -DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 20 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 6 4 4 5 5 5 9 6 6 10 1 1 7 8 8 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 20 21 21 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 6 7 7 5 8 8 9 17 17 10 18 18 7 10 10 9 19 19 120.6284 120.6818 118.6838 105.1995 112.7968 109.0583 112.934 109.1125 107.6563 102.9542 112.5636 110.6994 113.2928 110.0853 107.2642 102.7022 110.6482 112.377 110.5965 113.3068 107.2405 110.1643 128.6015 121.2158 110.5761 129.8241 119.58 119.3921 120.6867 119.9203 119.8835 120.6307 119.4853 120.3839 120.3236 119.2923 120.6347 119.9636 119.401 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 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 D53 D54 D55 D56 D57 20 20 21 21 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 15 15 16 16 3 3 7 7 3 3 6 6 4 4 5 5 5 5 17 17 6 6 18 18 1 1 7 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 10 7 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 17 9 17 10 18 10 18 1 10 1 10 9 19 9 19 8 19 8 179.5281 -0.3637 0.4279 -179.4639 -27.7143 -150.0561 89.9068 -151.2323 86.4258 -33.6113 89.211 -33.1309 -153.1679 27.6362 -90.4177 149.7367 151.0668 33.0128 -86.8328 -89.2521 152.6939 32.8483 17.5215 -164.0478 139.3715 -42.1978 -100.5319 77.8988 -17.5046 164.1513 100.5859 -77.7582 -138.973 42.6829 0.0032 178.5409 -178.5628 -0.0251 -178.5944 1.7488 -0.3169 -179.9738 178.5294 -1.7245 0.312 180.0582 -179.524 0.369 0.1356 180.0285 -0.2563 179.4423 -180.0054 -0.3067 179.8068 0.1065 -0.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.993733 0.000000 5.015199 1.536186 0.000000 5.661588 1.536271 2.465638 0.000000 3.682172 2.342455 1.495923 2.385229 0.000000 4.180477 2.342519 2.385256 1.495953 1.399861 0.000000 2.428987 3.691457 2.589918 3.698845 1.384642 2.424152 0.000000 3.717232 3.691377 3.698781 2.589764 2.424141 1.384506 2.828453 0.000000 1.412047 4.657372 3.821820 4.250612 2.387402 2.768526 1.396534 2.433435 0.000000 2.433864 4.657385 4.250635 3.821789 2.768579 2.387349 2.433366 1.396643 1.403940 0.000000 6.976041 1.094497 2.200371 2.200355 3.294328 3.294357 4.626729 4.626589 5.650283 5.650272 0.000000 6.240838 1.099058 2.160927 2.161085 2.815805 2.815895 4.034191 4.034174 4.951777 4.951816 1.764052 0.000000 5.245061 2.186613 1.093602 3.379352 2.165608 3.239543 2.885108 4.477909 4.215659 4.857301 2.738677 2.359759 0.000000 5.380387 2.185002 1.094815 2.954733 2.136425 2.973323 3.035873 4.225629 4.262805 4.739207 2.431848 3.046653 1.793965 0.000000 6.123582 2.184967 2.954656 1.094687 2.973219 2.136378 4.225632 3.035675 4.739138 4.262726 2.431754 3.046668 3.985519 3.054682 0.000000 6.254316 2.186509 3.379171 1.093511 3.239396 2.165566 4.477848 2.884978 4.857212 4.215625 2.738480 2.359766 4.146408 3.985458 1.793880 0.000000 2.676278 4.220431 2.867750 4.533284 2.149708 3.408756 1.085605 3.913980 2.168172 3.423431 5.055837 4.525689 2.833225 3.172627 5.033558 5.362488 0.000000 4.592098 4.230274 4.539881 2.878859 3.412432 2.156024 3.913096 1.084686 3.418101 2.160306 5.066535 4.535275 5.368471 5.040099 3.183647 2.845579 4.998593 0.000000 2.666057 5.679777 5.336897 4.723776 3.856264 3.371714 3.418085 2.146648 2.166842 1.087686 6.663991 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0.58428 -0.23612 0.13303 0.13720 -0.16614 0.15654 -0.29902 0.13892 0.49964 -0.00498 0.05980 0.02480 -0.00631 -0.00003 0.00161 0.00643 0.00235 0.01730 -0.02207 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15902 0.83143 0.80833 0.75765 0.94580 0.97214 1.23759 0.20464 0.21137 0.58963 1.17428 0.81423 0.72658 0.61010 0.90564 0.84351 0.91888 0.17983 0.05935 0.22340 1.17421 0.81419 0.72534 0.62570 0.86680 0.91068 0.92632 0.11070 0.16399 0.24488 1.17421 0.81419 0.72494 0.62343 0.87892 0.89673 0.92563 0.11918 0.15408 0.24558 1.17436 0.81382 0.75800 0.37164 0.92686 0.92010 0.76413 -0.11480 -0.15997 0.19724 1.17429 0.81389 0.75177 0.36955 0.90828 0.92049 0.80317 -0.05816 -0.19331 0.20877 1.17422 0.81405 0.73954 0.54917 0.92699 0.92469 0.82840 0.20177 0.22461 0.27308 1.17433 0.81403 0.75002 0.53799 0.92850 0.94642 0.76641 0.06844 0.20229 0.24939 1.17442 0.81407 0.77032 0.28164 0.83854 0.94570 0.78787 -0.08358 -0.25876 0.17876 1.17427 0.81415 0.74363 0.52708 0.93020 0.90448 0.82145 0.19074 0.07254 0.27315 0.52058 0.26078 0.51804 0.25894 0.51812 0.25833 0.51682 0.25271 0.51776 0.25726 0.51857 0.25813 0.52094 0.24080 0.52229 0.23565 0.52002 0.26165 0.49866 0.20415 0.49883 0.20276 1.2004 -0.6977 0.0102 1.3884 -47.8984 -53.6957 -63.4396 -1.5948 -0.6276 -0.1091 7.1128 1.3155 -8.4283 -1.5948 -0.6276 -0.1091 56.8411 -0.0856 1.0690 13.1466 -3.7374 -1.1654 -7.1697 -0.1372 -0.8498 0.2387 -1200.4175 -461.5768 -92.7911 -15.1317 -12.6341 -20.4064 0.6724 0.0037 0.0072 -283.6571 -265.7689 -104.3470 -1.7093 1.1472 2.0077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.117404 0.000000 5.094461 1.562403 0.000000 5.754802 1.562731 2.482644 0.000000 3.730775 2.416513 1.526214 2.422986 0.000000 4.245149 2.412887 2.416571 1.526668 1.419986 0.000000 2.454729 3.785614 2.643299 3.760354 1.406692 2.462840 0.000000 3.746848 3.789656 3.747917 2.659761 2.445340 1.409649 2.844971 0.000000 1.402142 4.793660 3.910415 4.354213 2.446384 2.843042 1.426843 2.467498 0.000000 2.453467 4.781864 4.327233 3.912941 2.815107 2.443857 2.461989 1.413931 1.426243 0.000000 7.098923 1.104719 2.235855 2.237849 3.368383 3.365866 4.720998 4.729243 5.785742 5.775493 0.000000 6.376989 1.106907 2.189926 2.190919 2.898046 2.895287 4.138466 4.143221 5.099647 5.088938 1.785336 0.000000 5.327523 2.233509 1.105446 3.424400 2.210348 3.298242 2.942239 4.549487 4.310100 4.950217 2.789266 2.420966 0.000000 5.465673 2.212796 1.109174 2.989156 2.173086 3.018825 3.093291 4.289925 4.356954 4.826708 2.455603 3.077642 1.783272 0.000000 6.239502 2.212729 2.993483 1.109573 3.031623 2.180293 4.310068 3.118525 4.862651 4.369495 2.455048 3.076956 4.042244 3.108506 0.000000 6.368109 2.231443 3.421664 1.105409 3.301670 2.210893 4.562638 2.967394 4.979786 4.320577 2.791519 2.417869 4.227425 4.037610 1.783291 0.000000 2.696083 4.317318 2.929996 4.603248 2.181957 3.459181 1.098014 3.942985 2.191902 3.458587 5.155139 4.629376 2.886422 3.237431 5.129834 5.456702 0.000000 4.625619 4.333151 4.599097 2.955270 3.445722 2.183083 3.941807 1.096878 3.456386 2.174639 5.178902 4.646318 5.452296 5.118303 3.271201 2.926170 5.039819 0.000000 2.685001 5.814651 5.423440 4.828038 3.912578 3.438176 3.454653 2.180314 2.185298 1.097494 6.801020 6.083668 6.036096 5.903200 5.223892 5.100316 4.363621 2.501966 0.000000 1.014910 6.893592 5.983418 6.364363 4.550457 4.837918 3.376665 4.069643 2.108563 2.663443 7.893655 7.135398 6.274088 6.365902 6.820174 6.880522 3.707892 4.774897 2.460894 0.000000 1.015002 6.440975 5.243079 6.300274 4.061926 4.846052 2.665906 4.571058 2.109180 3.375984 7.381194 6.686546 5.304268 5.550107 6.794947 6.991882 2.474199 5.520677 3.697089 1.746182 0.000000 3.1086531 0.9568086 0.7462851 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3293 LenP2D= 11939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.19D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.546110585952 -403.616458162256 -0.070347576304 -403.747205730745 -0.130747568489 -403.749459583822 -0.002253853077 -403.759351119467 -0.009891535645 -403.759546137930 -0.000195018463 -403.759554827184 -0.000008689254 -403.759555930182 -0.000001102998 -403.759546599759 0.000009330423 -403.759546545669 0.000000054090 -403.759546704001 -0.000000158332 -403.759546723341 -0.000000019340 -403.759546727738 -0.000000004397 -403.759546727761 -0.000000000024 -403.759546727765 -0.000000000004 -403.759546728 15 4.022387865843e+02 -1.940949321894e+03 6.337610592259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29213380. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72266439e-01 -2.74479100e-01 3.99671488e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009339373 0.003881433 0.000178373 -0.019942557 -0.003315013 -0.002464216 -0.002444034 0.002059278 -0.004698296 -0.001953792 -0.002861974 -0.004022313 0.003867362 -0.004384884 0.001794927 -0.007423568 0.006908824 0.001212913 -0.004700431 -0.010193370 0.000327916 0.006065531 0.003886863 -0.000322876 0.034769500 -0.005951928 -0.000942964 0.005691441 0.013198330 0.000056217 -0.007254578 -0.001481970 0.001958897 -0.000178397 -0.000045756 -0.004865314 -0.000636599 -0.008648809 -0.000174341 -0.002254943 -0.005764299 0.006759745 -0.005215198 0.004806108 0.006874464 -0.004023973 0.007655168 -0.000472172 0.002937017 -0.007419474 -0.000215250 -0.001026858 0.007555032 -0.000274899 0.006673330 0.002377172 -0.000484331 0.003660765 0.000191155 -0.000133103 0.002729353 -0.002451885 -0.000093379 0.034769500 0.006857590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.766665075024 -403.766733379121 -0.000068304097 -403.766728748752 0.000004630369 -403.766735615362 -0.000006866610 -403.766709055210 0.000026560152 -403.766709045584 0.000000009626 -403.766709148733 -0.000000103149 -403.766709165831 -0.000000017098 -403.766709171372 -0.000000005541 -403.766709171464 -0.000000000092 -403.766709171487 -0.000000000023 -403.766709171496 -0.000000000009 -403.766709171 12 4.015936455334e+02 -1.924622027031e+03 6.259842558959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211807. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 O O O O O O O O O O O O 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 -13.996150 -9.937337 -9.891780 -9.888549 -9.887931 -9.886120 -9.885508 -9.885343 -9.884273 -9.881682 -0.827126 -0.767594 -0.709634 -0.665645 -0.626403 -0.609225 -0.543115 -0.512423 -0.506674 -0.464146 -0.446697 -0.407742 -0.406653 -0.388655 -0.361972 -0.349845 -0.345005 -0.325541 -0.303773 -0.295335 -0.290709 -0.287360 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2017-06-16T19:20:50.000+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 N C C C C C C C C C H H H H H H H H H H H -0.717588 -0.455808 -0.562819 -0.556890 0.348623 0.301272 -0.656517 -0.437809 0.551021 -0.451690 0.218643 0.223016 0.223550 0.230463 0.224979 0.223295 0.238267 0.242061 0.218328 0.297192 0.298413 0.00000 -9.88612 -9.88551 -9.88534 -9.88427 -9.88168 -0.82713 -0.76759 -0.70963 -0.66564 -0.62640 -0.60922 -0.54312 -0.51242 -0.50667 -0.46415 -0.44670 -0.40774 -0.40665 -0.38865 -0.36197 -0.34984 -0.34501 -0.32554 -0.30377 -0.29534 -0.29071 -0.28736 -0.27362 -0.24133 -0.20224 -0.15510 -0.02073 0.00136 0.06518 0.09245 0.10885 0.11089 0.11528 0.11807 0.13251 0.15093 0.15797 0.16796 0.17646 0.18458 0.18634 0.20406 0.22078 0.22740 0.24500 0.24724 0.25942 0.27134 0.28222 0.30070 0.30991 0.31840 0.32258 0.34122 0.34801 0.36041 0.36745 0.37572 0.39283 0.40888 0.41739 0.42895 0.43070 0.43962 0.44416 0.44988 0.46241 0.47662 0.49687 0.52296 0.54392 0.55496 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15902 0.83143 0.80866 0.75658 0.94855 0.97284 1.23461 0.20003 0.21659 0.58206 1.17434 0.81426 0.72567 0.62716 0.89431 0.83220 0.91475 0.17192 0.06639 0.22229 1.17428 0.81421 0.72308 0.65376 0.85043 0.90102 0.91767 0.11577 0.17177 0.22994 1.17428 0.81421 0.72269 0.65024 0.86182 0.88703 0.91742 0.12333 0.16173 0.23002 1.17442 0.81388 0.75646 0.41058 0.91216 0.90922 0.75698 -0.11497 -0.16716 0.20543 1.17436 0.81395 0.74954 0.41168 0.89307 0.90769 0.79743 -0.06012 -0.18952 0.21693 1.17427 0.81410 0.73790 0.56979 0.90952 0.91257 0.82582 0.19353 0.21374 0.28348 1.17438 0.81407 0.74950 0.55364 0.91507 0.93655 0.76219 0.06341 0.19252 0.25544 1.17445 0.81413 0.76883 0.30414 0.83566 0.93609 0.78045 -0.08149 -0.24603 0.18400 1.17432 0.81419 0.74292 0.54072 0.92062 0.89245 0.81901 0.18248 0.07100 0.28056 0.51550 0.27205 0.51455 0.26562 0.51350 0.26697 0.51119 0.26726 0.51184 0.27110 0.51380 0.26645 0.51568 0.25747 0.51704 0.25205 0.51564 0.27319 0.49666 0.20341 0.49667 0.20204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.710359 -0.443297 -0.551916 -0.542785 0.342998 0.285004 -0.634727 -0.416771 0.529768 -0.438256 0.212452 0.219829 0.219539 0.221549 0.217056 0.219758 0.226849 0.230912 0.211177 0.299931 0.301289 0.00000 5.33607004e-01 -3.03283927e-01 -2.42919532e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3563 -0.7709 -0.0062 1.5601 -46.2669 -53.8337 -64.0592 -1.8241 -0.7182 -0.1188 8.4530 0.8862 -9.3392 -1.8241 -0.7182 -0.1188 59.9866 -0.7863 0.9291 12.9784 -5.0411 -1.0541 -7.4183 -0.3820 -0.8497 0.2755 -1225.4808 -471.0951 -94.1570 -20.6665 -15.1963 -22.6139 0.0400 -1.2175 -0.3467 -292.4005 -276.9718 -107.1563 -1.6213 0.0766 1.3296 0 -403.7667092 6.464E-9 5.684E-4 6.2846286,0.6588742,-6.9435028,-1.3561388,-0.533949,-0.088314 C01 [X(C9H11N1)] 0.533607 -0.3032839 -0.0024292 @ -0.001465966 0.000508884 0.000025426 -0.000491581 -0.000188087 -0.000311908 0.000513751 0.001468558 -0.000640401 0.001417625 -0.001401499 -0.000469309 0.000731271 -0.000352648 0.000154949 -0.000945915 0.000805236 0.000255321 -0.001470362 0.000343834 0.000001663 0.000348491 -0.000957971 -0.000053367 0.001646286 -0.000342106 -0.000063918 -0.000929034 0.000275993 -0.000016127 0.000167967 0.000072547 0.000171743 0.000146818 0.000086285 0.000329204 0.000010365 -0.000187958 0.000308099 -0.000177685 -0.000288860 0.000103381 -0.000379247 0.000216403 0.000040042 -0.000136391 0.000175770 0.000230067 0.000154623 0.000120530 -0.000063496 0.000070708 -0.000040563 -0.000013247 0.000062103 -0.000120995 -0.000005917 0.000348013 -0.000269850 0.000001460 0.000378159 0.000076495 0.000016335 122.10300000000001 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000090496 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10751.inp" -scrdir="/scratch/" chk=000090496-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 000090496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001633 0.000566 0.011608 0.003413 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.165730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 493.2774281984 122 284 122 36 36 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 21 21 21 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 0 122.10300000000001 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.117405 0.000000 5.094461 1.562403 0.000000 5.754802 1.562730 2.482643 0.000000 3.730775 2.416512 1.526214 2.422986 0.000000 4.245149 2.412887 2.416571 1.526668 1.419986 0.000000 2.454729 3.785615 2.643299 3.760354 1.406692 2.462840 0.000000 3.746848 3.789656 3.747917 2.659762 2.445340 1.409649 2.844971 0.000000 1.402143 4.793659 3.910414 4.354213 2.446384 2.843042 1.426842 2.467498 0.000000 2.453467 4.781864 4.327233 3.912941 2.815107 2.443857 2.461988 1.413931 1.426243 0.000000 7.098923 1.104719 2.235854 2.237849 3.368383 3.365866 4.720998 4.729243 5.785741 5.775494 0.000000 6.376990 1.106907 2.189926 2.190919 2.898046 2.895287 4.138467 4.143222 5.099647 5.088939 1.785336 0.000000 5.327523 2.233509 1.105447 3.424400 2.210348 3.298242 2.942240 4.549487 4.310099 4.950217 2.789266 2.420966 0.000000 5.465674 2.212796 1.109175 2.989156 2.173086 3.018825 3.093292 4.289925 4.356954 4.826709 2.455603 3.077643 1.783272 0.000000 6.239503 2.212729 2.993483 1.109574 3.031623 2.180294 4.310068 3.118526 4.862651 4.369495 2.455047 3.076956 4.042244 3.108506 0.000000 6.368110 2.231443 3.421664 1.105409 3.301670 2.210894 4.562639 2.967393 4.979786 4.320578 2.791519 2.417870 4.227425 4.037611 1.783291 0.000000 2.696083 4.317318 2.929996 4.603248 2.181957 3.459180 1.098014 3.942984 2.191902 3.458586 5.155139 4.629376 2.886422 3.237431 5.129834 5.456702 0.000000 4.625619 4.333151 4.599097 2.955270 3.445722 2.183083 3.941806 1.096878 3.456385 2.174639 5.178902 4.646318 5.452296 5.118303 3.271201 2.926170 5.039819 0.000000 2.685002 5.814650 5.423439 4.828038 3.912578 3.438175 3.454653 2.180313 2.185299 1.097494 6.801019 6.083668 6.036096 5.903200 5.223892 5.100315 4.363621 2.501965 0.000000 1.014910 6.893591 5.983418 6.364363 4.550457 4.837918 3.376664 4.069643 2.108563 2.663443 7.893655 7.135398 6.274088 6.365902 6.820174 6.880521 3.707891 4.774897 2.460895 0.000000 1.015001 6.440975 5.243079 6.300273 4.061926 4.846052 2.665905 4.571057 2.109180 3.375983 7.381193 6.686546 5.304268 5.550107 6.794947 6.991881 2.474199 5.520676 3.697089 1.746182 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:2,4,3,8,10,7,6,5,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s6;s1s7;s8s9;s2;s2;s3;s3;s4;s4;s7;s8;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1086537 0.9568086 0.7462852 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= 3403 NPrTT= 17263 LenC2= 3293 LenP2D= 11939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.19D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.571871521245 -403.635311288785 -0.063439767539 -403.754561056021 -0.119249767237 -403.755288703044 -0.000727647023 -403.766541660946 -0.011252957902 -403.766731675516 -0.000190014570 -403.766740973577 -0.000009298061 -403.766742336415 -0.000001362838 -403.766712401438 0.000029934977 -403.766712243054 0.000000158384 -403.766712523465 -0.000000280411 -403.766712537396 -0.000000013931 -403.766712543310 -0.000000005914 -403.766712543367 -0.000000000057 -403.766712543377 -0.000000000010 -403.766712543377 0.000000000000 -403.766712543 16 4.015936187326e+02 -1.924621996497e+03 6.259842370229e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29212011. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29210799. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.69D-15 1.52D-09 XBig12= 2.72D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 6.84D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 2.42D-01 5.70D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 1.01D-04 1.36D-03. 35 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 8.59D-09 9.05D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 4.44D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 4.01D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.772 -2.325 106.469 -1.859 -0.540 55.373 251.028 -9.296 211.199 -5.863 -1.713 87.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT558S 2017-06-16T19:23:22.000+02:00 -13.99615 -9.93734 -9.89178 -9.88855 -9.88793 -9.88612 -9.88551 -9.88535 -9.88427 -9.88168 -0.82713 -0.76759 -0.70963 -0.66564 -0.62640 -0.60922 -0.54312 -0.51242 -0.50667 -0.46415 -0.44670 -0.40774 -0.40665 -0.38866 -0.36197 -0.34985 -0.34501 -0.32554 -0.30377 -0.29534 -0.29071 -0.28736 -0.27362 -0.24133 -0.20224 -0.15510 -0.02073 0.00136 0.06518 0.09244 0.10885 0.11089 0.11528 0.11807 0.13250 0.15093 0.15797 0.16796 0.17646 0.18458 0.18634 0.20406 0.22078 0.22740 0.24500 0.24724 0.25942 0.27134 0.28221 0.30070 0.30990 0.31840 0.32257 0.34123 0.34801 0.36041 0.36745 0.37572 0.39283 0.40887 0.41739 0.42894 0.43069 0.43960 0.44416 0.44988 0.46242 0.47661 0.49687 0.52296 0.54392 0.55496 0.57093 0.58556 0.61283 0.65618 0.69460 0.69953 0.74749 0.76423 0.78000 0.84562 0.91487 0.92129 0.96194 0.97071 0.97231 0.97887 1.01881 1.05381 1.07126 1.09455 1.12417 1.15708 1.16352 1.19495 1.20285 1.30392 1.33533 1.39315 1.45282 1.46755 22.31367 22.54749 22.57952 22.60900 22.64771 22.68678 22.69980 22.73490 22.81614 31.50474 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 N C C C C C C C C C H H H H H H H H H H H -0.710357 -0.443286 -0.551920 -0.542799 0.342990 0.285002 -0.634731 -0.416758 0.529767 -0.438256 0.212450 0.219829 0.219539 0.221549 0.217061 0.219760 0.226851 0.230914 0.211178 0.299930 0.301287 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.109139 -0.011008 -0.110832 -0.105978 0.342990 0.285002 -0.407880 -0.185844 0.529767 -0.227078 0.00000 5.36116303e-01 -2.98795418e-01 -2.80039926e-03 1.40772459e+02 -2.32478241e+00 1.06468954e+02 -1.85931138e+00 -5.40094016e-01 5.53731419e+01 -0.0010 -0.0007 -0.0005 8.7712 11.9633 18.0993 120.7820 163.3385 219.2641 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 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