Gaussian 09 GINC-KIMIK2064 CBGUSER 000092597 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.56669999999997 0 1 AuxInfo=1/0/N:8,10,12,6,9,11,4,3,7,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s7;s9s10;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22674.inp" -scrdir="/scratch/" chk=000092597.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 000092597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 12 7 5 11 4 5 6 7 8 9 10 13 11 14 15 16 12 17 12 18 19 20 1.7197 1.3465 1.3527 1.4014 1.4107 1.4052 1.3875 1.5001 1.3921 1.3919 1.0865 1.3802 1.0961 1.0914 1.096 1.397 1.0886 1.3894 1.0858 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 7 2 2 3 3 3 10 1 1 4 4 4 4 14 14 15 5 5 12 6 6 12 2 2 7 9 9 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 5 6 6 7 8 8 3 9 9 10 13 13 4 11 11 14 15 16 15 16 16 12 17 17 12 18 18 7 19 19 10 20 20 118.2191 118.0814 121.5842 120.3343 120.2072 120.6846 119.1082 121.847 120.0954 118.0576 120.3971 122.2187 117.3841 122.8342 119.6362 117.5296 109.9789 115.6181 109.9769 105.8982 109.1869 105.9298 121.6219 119.7938 118.5842 119.577 120.2177 120.2053 124.1156 114.2797 121.6046 120.012 119.9154 120.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 2 2 3 3 3 3 13 13 1 1 4 4 5 5 17 17 6 6 18 18 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 5 5 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 9 7 19 7 8 7 8 2 9 2 9 10 13 10 13 1 11 1 11 14 15 16 14 15 16 12 17 12 17 12 18 12 18 2 19 2 19 10 20 10 20 9 20 9 20 0.0048 179.9952 0.0 -179.9942 0.0092 -179.9868 -179.9953 0.0087 -0.0093 -180.0 179.9951 0.0045 179.9999 0.006 -0.0047 -179.9987 179.9715 -0.0047 -0.0325 179.9913 60.0594 179.8991 -60.2215 -119.9365 -0.0969 119.7825 -179.9953 -0.0013 -0.0045 179.9895 0.0048 -179.9986 179.999 -0.0044 -179.977 0.0168 0.0 179.9938 0.0047 179.9986 -179.9894 0.0045 -0.0047 -179.9986 179.9986 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 4024 LenP2D= 14206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.06D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00764 0.01574 0.02040 0.02053 0.02102 0.02121 0.02149 0.02157 0.02182 0.02194 0.02213 0.02240 0.02295 0.02339 0.02342 0.07178 0.07324 0.13502 0.16000 0.16000 0.16000 0.16000 0.16023 0.16065 0.16298 0.18869 0.22010 0.22598 0.23627 0.24553 0.25005 0.25031 0.27397 0.28113 0.33034 0.34122 0.34157 0.34877 0.34981 0.35237 0.35268 0.35292 0.35336 0.39271 0.41948 0.43620 0.44833 0.45742 0.46491 0.47108 0.47969 0.49427 0.53458 0.54509 RFO step: Lambda=-1.22024001D-05. 1 2 3 0.00179457 0.00000171 0.00000000 0.00000095 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.45283 2.63098 2.53403 2.73961 2.74254 2.70954 2.64499 2.85826 2.70414 2.64112 2.06913 2.70599 2.08999 2.07901 2.09002 2.63931 2.06785 2.70379 2.07070 2.07088 2.07020 2.05172 2.07731 2.13989 2.06599 2.01922 2.10585 2.15812 2.14028 2.05325 2.08966 2.10759 2.08619 2.08940 2.11965 2.02876 2.13478 1.93522 1.94248 1.93517 1.88886 1.87091 1.88877 2.10242 2.04781 2.13296 2.10490 2.09146 2.08683 2.14306 2.05269 2.08743 2.09581 2.09800 2.08937 -0.00002 3.14157 0.00001 -3.14156 0.00004 3.14155 -3.14152 0.00000 -0.00001 3.14159 3.14155 -0.00004 3.14158 0.00002 0.00003 -3.14154 3.14155 -0.00005 0.00004 -3.14156 1.03727 3.14085 -1.03890 -2.10440 -0.00082 2.10261 -3.14156 0.00003 0.00003 -3.14157 0.00000 -3.14158 3.14156 -0.00002 -3.14158 0.00000 0.00002 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14157 -0.00002 0.00072 -0.00004 0.00024 0.00041 -0.00124 -0.00021 -0.00126 -0.00041 -0.00062 0.00014 -0.00023 -0.00084 -0.00011 -0.00006 -0.00012 0.00005 -0.00003 -0.00056 -0.00015 -0.00018 -0.00015 -0.00004 -0.00011 -0.00006 0.00017 0.00017 0.00051 -0.00068 -0.00003 -0.00010 0.00013 -0.00015 0.00036 -0.00021 -0.00035 0.00022 0.00013 -0.00008 0.00027 -0.00008 -0.00017 0.00022 -0.00016 0.00005 0.00014 -0.00018 -0.00010 0.00008 0.00001 -0.00012 -0.00014 0.00026 -0.00011 0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00008 0.00009 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00191 0.00042 -0.00029 0.00026 -0.00066 -0.00007 -0.00056 -0.00009 -0.00008 -0.00022 0.00001 0.00001 -0.00009 -0.00017 -0.00009 -0.00016 -0.00004 -0.00008 -0.00006 -0.00013 -0.00006 -0.00016 0.00026 -0.00017 -0.00009 -0.00066 -0.00021 0.00087 0.00011 -0.00029 0.00018 0.00007 -0.00041 0.00034 -0.00001 -0.00078 0.00079 -0.00016 0.00014 -0.00017 0.00016 -0.00012 0.00016 -0.00003 -0.00059 0.00062 -0.00001 0.00021 -0.00020 -0.00034 0.00070 -0.00036 -0.00011 0.00038 -0.00027 0.00001 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 0.00001 0.00000 0.00000 -0.00016 0.00002 0.00021 -0.00016 0.00002 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00219 0.00006 0.00055 0.00114 -0.00254 -0.00029 -0.00240 -0.00112 -0.00119 0.00054 -0.00065 -0.00151 -0.00025 -0.00009 -0.00026 0.00021 -0.00004 -0.00088 -0.00036 -0.00044 -0.00038 0.00009 -0.00049 -0.00005 0.00055 0.00049 0.00220 -0.00269 0.00008 -0.00039 0.00030 -0.00058 0.00215 -0.00157 -0.00133 0.00101 0.00032 -0.00020 0.00116 -0.00018 -0.00148 0.00212 -0.00144 0.00006 0.00110 -0.00116 -0.00006 0.00018 -0.00013 -0.00049 -0.00116 0.00165 -0.00028 0.00011 0.00017 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00137 0.00014 -0.00104 0.00141 0.00017 -0.00100 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00410 0.00048 0.00026 0.00140 -0.00320 -0.00035 -0.00296 -0.00121 -0.00127 0.00033 -0.00064 -0.00150 -0.00035 -0.00026 -0.00036 0.00006 -0.00009 -0.00095 -0.00042 -0.00057 -0.00043 -0.00008 -0.00023 -0.00022 0.00045 -0.00017 0.00199 -0.00182 0.00020 -0.00067 0.00048 -0.00051 0.00174 -0.00123 -0.00134 0.00023 0.00111 -0.00036 0.00129 -0.00035 -0.00132 0.00200 -0.00128 0.00003 0.00050 -0.00054 -0.00007 0.00039 -0.00033 -0.00083 -0.00046 0.00129 -0.00039 0.00049 -0.00010 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00121 0.00016 -0.00083 0.00124 0.00020 -0.00079 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 3.45694 2.63147 2.53429 2.74101 2.73934 2.70919 2.64203 2.85705 2.70288 2.64144 2.06849 2.70449 2.08964 2.07874 2.08966 2.63936 2.06776 2.70284 2.07028 2.07031 2.06977 2.05164 2.07708 2.13966 2.06644 2.01905 2.10784 2.15630 2.14047 2.05258 2.09014 2.10708 2.08793 2.08817 2.11831 2.02899 2.13589 1.93487 1.94377 1.93482 1.88754 1.87291 1.88749 2.10245 2.04831 2.13242 2.10483 2.09185 2.08650 2.14223 2.05223 2.08872 2.09543 2.09849 2.08927 -0.00001 3.14157 0.00001 3.14159 0.00003 3.14158 -3.14153 0.00002 -0.00002 3.14159 3.14155 -0.00003 3.14159 0.00002 0.00002 -3.14155 3.14158 -0.00003 0.00003 -3.14158 1.03848 3.14101 -1.03973 -2.10316 -0.00063 2.10182 -3.14156 0.00002 0.00002 -3.14158 0.00000 -3.14159 3.14157 -0.00002 3.14158 0.00001 0.00000 -3.14158 0.00001 3.14159 -3.14158 0.00000 -0.00002 3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001256 0.000269 0.007416 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071324e-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 1 2 2 3 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 12 7 5 11 4 5 6 7 8 9 10 13 11 14 15 16 12 17 12 18 19 20 1.8272 1.3923 1.341 1.4497 1.4513 1.4338 1.3997 1.5125 1.431 1.3976 1.0949 1.4319 1.106 1.1002 1.106 1.3967 1.0943 1.4308 1.0958 1.0959 1.0955 -DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 4 4 5 3 3 7 2 2 3 3 3 10 1 1 4 4 4 4 14 14 15 5 5 12 6 6 12 2 2 7 9 9 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 5 6 6 7 8 8 3 9 9 10 13 13 4 11 11 14 15 16 15 16 16 12 17 17 12 18 18 7 19 19 10 20 20 117.555 119.0211 122.6065 118.3724 115.6927 120.6561 123.6512 122.6288 117.6426 119.7286 120.7562 119.5301 119.7136 121.4469 116.2392 122.3139 110.8802 111.2959 110.8772 108.2236 107.1952 108.2187 120.4598 117.3308 122.2094 120.6017 119.8318 119.5665 122.7885 117.6106 119.601 120.0812 120.2067 119.7121 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 11 11 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 2 2 3 3 3 3 13 13 1 1 4 4 5 5 17 17 6 6 18 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 5 5 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 9 7 19 7 8 7 8 2 9 2 9 10 13 10 13 1 11 1 11 14 15 16 14 15 16 12 17 12 17 12 18 12 18 2 19 2 19 10 20 10 20 9 20 9 -0.0009 179.9988 0.0005 180.0017 0.0022 179.9978 -179.9957 0.0 -0.0005 179.9998 179.9974 -0.0023 179.9995 0.0011 0.0016 -179.9968 179.9977 -0.0026 0.0022 -179.9981 59.4313 179.9575 -59.5245 -120.5734 -0.0472 120.4708 -179.9983 0.0016 0.0015 -179.9987 -0.0001 -179.9994 179.9983 -0.001 180.001 -0.0001 0.0013 -179.9998 0.0001 179.9998 -179.9998 0.0 -0.0008 179.9995 179.9985 -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 = 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97457 1.00925 1.08978 0.92392 1.78352 1.80315 1.80226 0.22827 0.22680 0.22743 0.68556 0.93383 0.91636 0.53991 0.93262 0.95381 1.15973 0.83029 0.88819 0.74762 0.94665 1.15592 0.83508 -0.09423 0.25892 0.27805 1.17423 0.81370 0.75721 0.40524 0.93137 0.93807 0.79813 -0.10669 -0.17358 0.20386 1.17434 0.81382 0.75937 0.31268 0.93121 0.91962 0.75395 -0.23317 -0.11081 0.19567 1.17425 0.81377 0.76963 0.30180 0.93798 0.90899 0.79649 -0.03774 0.13237 0.21210 1.17432 0.81397 0.75122 0.55569 0.92856 0.94618 0.76461 0.02076 0.16699 0.25061 1.17427 0.81381 0.74027 0.69448 0.81104 0.97076 0.85555 -0.08357 0.06217 0.26642 1.17412 0.81428 0.72135 0.72637 0.95257 0.87918 0.93088 0.25863 0.15101 0.21544 1.17436 0.81398 0.75688 0.52769 0.92582 0.95646 0.74659 0.04285 0.14809 0.22248 1.17437 0.81406 0.75538 0.52662 0.94106 0.93886 0.74983 0.08041 0.05125 0.23722 1.17436 0.81402 0.76662 0.47371 0.90197 0.94850 0.76122 0.22464 0.15080 0.20592 1.17438 0.81411 0.75670 0.52174 0.95059 0.92442 0.75162 0.13450 -0.04596 0.24082 0.52071 0.22741 0.51050 0.24703 0.51128 0.23195 0.51051 0.24692 0.51533 0.22168 0.52021 0.24215 0.51832 0.21157 0.51960 0.24100 -1.2058 -2.7494 0.0003 3.0022 -70.7414 -73.9651 -79.2454 0.2747 -0.0017 0.0008 3.9092 0.6855 -4.5947 0.2747 -0.0017 0.0008 -112.9151 -9.1939 -0.0077 -24.8300 7.4361 -0.0035 -19.8779 3.3648 -0.0027 0.0022 -2188.3955 -797.5232 -91.6683 17.4227 -0.0525 26.0955 0.0039 -0.0213 -0.0103 -465.1341 -423.0245 -151.9003 0.0092 -0.0169 2.8462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,10,12,6,9,11,4,3,7,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s7;s9s10;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.055696 0.000000 4.135016 2.494711 0.000000 2.822417 2.906861 1.449739 0.000000 4.581938 1.392257 1.451290 2.499883 0.000000 5.350779 3.773411 1.433828 2.529400 2.477861 0.000000 1.827161 2.434816 2.412523 1.399667 2.760636 3.755125 0.000000 3.205103 4.419380 2.574024 1.512528 3.893805 2.995047 2.567695 0.000000 6.011511 2.415515 2.492712 3.808614 1.430971 2.842316 4.191564 5.066638 0.000000 6.582396 4.230421 2.461460 3.801452 2.839220 1.397619 4.871922 4.392666 2.449699 0.000000 2.775341 1.340953 2.795308 2.480386 2.337486 4.225613 1.431948 3.888039 3.632891 5.026061 0.000000 6.866841 3.700811 2.859225 4.308470 2.454514 2.456915 5.051581 5.266231 1.396662 1.430783 4.790937 0.000000 5.496214 4.675262 2.191425 2.767775 3.473293 1.094935 4.145413 2.631486 3.937178 2.160846 4.905806 3.447492 0.000000 3.957276 4.921941 2.883258 2.168721 4.246951 2.967056 3.293160 1.105973 5.277175 4.299062 4.523520 5.300658 2.416527 0.000000 2.628795 4.929300 3.491716 2.169515 4.669326 4.080007 2.691343 1.100163 5.950783 5.476149 4.120633 6.282606 3.719716 1.787332 0.000000 3.956166 4.921868 2.883845 2.168696 4.247299 2.968253 3.292576 1.105991 5.277780 4.300267 4.523075 5.301606 2.418037 1.780342 1.787291 0.000000 6.551385 2.592514 3.467312 4.662185 2.164007 3.936085 4.788224 6.016913 1.094258 3.457858 3.928829 2.185701 5.031014 6.270762 6.830722 6.271242 0.000000 7.506507 5.325890 3.453265 4.688918 3.934944 2.162803 5.858431 5.029069 3.436519 1.095768 6.102337 2.189763 2.485436 4.801754 6.129222 4.803123 4.361807 0.000000 2.864447 2.088342 3.891103 3.459438 3.328407 5.321357 2.191263 4.757788 4.502238 6.090301 1.095860 5.751770 5.988369 5.423483 4.798186 5.422835 4.597100 7.174029 0.000000 7.940550 4.579769 3.954636 5.403965 3.449580 3.442696 6.118940 6.333278 2.165731 2.191127 5.759287 1.095504 4.342527 6.320319 7.363411 6.321319 2.531175 2.514450 6.663768 0.000000 1.8434704 0.5515095 0.4256515 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 4011 LenP2D= 14084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.51D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.784219886349 -899.820923192041 -0.036703305692 -899.933713228532 -0.112790036491 -899.573943156235 0.359770072297 -899.943018824367 -0.369075668132 -899.981907622473 -0.038888798107 -899.982608484390 -0.000700861917 -899.982657065574 -0.000048581184 -899.982665400408 -0.000008334834 -899.982566235901 0.000099164507 -899.982566282200 -0.000000046299 -899.982566267572 0.000000014628 -899.982566457115 -0.000000189543 -899.982566466728 -0.000000009613 -899.982566467300 -0.000000000573 -899.982566467367 -0.000000000066 -899.982566467357 0.000000000010 -899.982566467 17 8.974208030912e+02 -3.566228096216e+03 1.043431137417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74400223e-01 -1.08169273e+00 1.03316445e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044632011 -0.005162938 0.000001902 0.027142142 0.026450232 -0.000011060 0.001832280 -0.013240084 -0.000017777 0.035304977 -0.027812154 -0.000030544 -0.006005726 -0.005659144 0.000016994 -0.017256314 -0.015077429 0.000009748 -0.032745920 -0.009554158 0.000014238 -0.003435513 -0.008930662 -0.000072213 -0.035742706 0.013703943 0.000003688 0.006299034 -0.023131418 -0.000008042 -0.017675861 0.044843048 0.000006485 -0.004311933 0.026597547 0.000005628 0.005310426 -0.003750842 0.000000249 -0.004779057 -0.005749798 -0.002935548 0.006013924 0.005686244 0.000022051 -0.004756660 -0.005783316 0.003001699 0.002875638 0.005207491 -0.000006165 -0.004064628 -0.005139101 0.000001821 0.007059709 0.003832941 -0.000002355 -0.005695824 0.002669595 -0.000000801 0.044843048 0.014727622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.001050049149 -900.001173865259 -0.000123816110 -900.001135276464 0.000038588796 -900.001187773236 -0.000052496773 -900.001189324469 -0.000001551232 -900.001129613998 0.000059710471 -900.001129399487 0.000000214510 -900.001129640125 -0.000000240638 -900.001129797555 -0.000000157430 -900.001129817978 -0.000000020423 -900.001129818994 -0.000000001016 -900.001129819057 -0.000000000063 -900.001129819052 0.000000000005 -900.001129819 13 8.964579839680e+02 -3.532743803081e+03 1.027295318883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O 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 -100.712396 -14.010462 -9.975628 -9.952247 -9.952219 -9.951378 -9.937746 -9.923336 -9.922294 -9.921294 -9.916427 -9.910017 -9.191370 -7.017010 -7.003470 -7.003117 -0.880874 -0.802094 -0.785986 -0.743309 -0.691572 -0.678011 -0.655650 -0.590739 -0.571774 -0.539711 -0.488780 -0.477161 -0.451251 -0.424135 -0.402510 -0.400581 -0.393984 -0.387702 -0.367246 -0.366830 -0.354704 -0.329625 -0.325325 -0.319051 -0.299721 -0.280137 -0.266711 -0.235176 -0.216855 -0.215855 -0.095082 -0.060377 -0.029235 -0.023404 0.026524 0.079781 0.098297 0.114941 0.123520 0.128072 0.132303 0.139889 0.148992 0.159017 0.163550 0.172796 0.196912 0.204682 0.232974 0.233767 0.242599 0.253448 0.264944 0.265194 0.281549 0.286085 0.291962 0.310872 0.326910 0.327583 0.337672 0.351200 0.355499 0.358285 0.369480 0.380809 0.392288 0.395201 0.403521 0.407607 0.419741 0.423341 0.440357 0.459644 0.477541 0.513288 0.520998 0.532744 0.544655 0.562386 0.601840 0.610979 0.627923 0.655860 0.657646 0.668056 0.679675 0.695483 0.729124 0.757368 0.803114 0.814637 0.878804 0.896521 0.927555 0.929543 0.958150 0.975396 0.984020 1.028314 1.055538 1.092541 1.116250 1.134563 1.167778 1.170383 1.190283 1.263539 1.293756 1.355362 1.440453 1.477067 5.872099 5.903435 5.915798 8.841196 22.263841 22.459058 22.551970 22.567645 22.596251 22.614457 22.648365 22.672735 22.738281 22.768448 31.536927 217.748321 137.016856 22.045704 15.954727 15.953931 15.954112 15.955166 15.953211 15.955410 15.954416 15.955840 15.954282 15.955431 21.398215 20.479361 20.497530 20.497479 1.810526 2.347838 1.579397 1.964390 1.724755 1.822328 1.611976 1.543879 1.727319 1.482529 1.281052 1.540609 1.423765 1.307743 0.941419 1.309046 1.528669 1.669657 1.061245 1.421275 1.226007 1.285715 1.489568 1.506684 1.577352 2.391677 1.399088 1.408021 1.429648 1.934143 1.548881 1.528310 1.547788 2.745616 1.720296 1.216678 1.152624 1.903011 1.197859 1.266116 1.159235 1.162664 1.250712 1.559781 1.060082 1.240492 0.981493 1.371107 1.413359 1.258634 1.057597 1.770653 1.322207 1.295310 1.884248 1.300194 1.627834 1.857035 1.706927 1.401084 1.971622 1.437386 2.073817 1.898403 2.090214 1.413709 2.234942 1.685810 2.031935 1.546360 2.173791 1.496997 2.542760 2.016366 1.593381 1.576198 2.724144 2.550629 2.889494 2.107201 2.075300 3.265579 2.411918 2.665029 2.532169 2.246762 2.629802 2.952554 2.878847 2.577472 2.408993 2.319135 2.828793 2.920040 2.998038 2.626382 2.853539 2.792708 2.906390 3.025940 2.531438 2.896020 2.748301 2.995237 2.975464 2.756139 3.070382 2.922016 3.022566 2.744450 3.216414 3.672793 16.517975 16.580957 16.513676 34.882229 57.410663 57.407711 57.403759 57.408139 57.404682 57.392148 57.400631 57.398628 57.393677 57.379841 80.068416 561.973233 8.964579839680D+02 PT421.700S 2017-06-19T22:23:54.000+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 Cl N C C C C C C C C C C H H H H H H H H 0.001104 -0.006213 0.258465 0.483331 -0.009655 -0.372906 -0.305201 -0.823825 -0.315198 -0.269059 -0.421759 -0.222918 0.251886 0.242470 0.256769 0.242572 0.262995 0.237634 0.270104 0.239403 0.00000 -9.95138 -9.93775 -9.92334 -9.92229 -9.92129 -9.91643 -9.91002 -9.19137 -7.01701 -7.00347 -7.00312 -0.88087 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0.03268 0.05868 -0.00008 0.00584 0.06267 -0.01719 -0.00004 0.01410 0.00005 -0.05199 0.06656 0.00001 0.00015 -0.08097 0.06928 0.04038 0.07116 -0.06902 0.07185 -0.10422 -0.03826 0.06293 0.00004 0.00020 0.00002 -0.00220 -0.00849 -0.07300 0.09314 0.11239 0.08487 0.17778 -0.07129 -0.02452 0.04303 0.07699 -0.17722 0.00047 -0.06205 0.82027 -0.19877 0.21965 -0.77244 -0.39283 -0.35849 0.18295 -0.28013 -0.60241 -0.51818 0.00000 -0.00271 0.00125 0.00578 0.01898 0.00910 0.00799 0.00082 0.00789 0.00173 0.00049 0.00065 0.00937 0.01016 -0.00129 0.00107 0.00001 0.00068 0.00017 0.00043 -0.00028 0.00080 -0.00072 0.00217 -0.00074 0.00161 0.00182 0.00031 0.00037 -0.00014 0.00000 0.00014 -0.00087 0.00039 -0.00597 -0.00239 0.00497 -0.00674 0.00479 0.00210 -0.00245 -0.00729 0.03982 -0.01600 -0.00564 -0.10427 0.00002 0.01064 0.02331 0.06158 0.00018 0.05886 -0.11175 -0.00003 -0.00135 -0.14540 -0.00001 -0.01132 0.00000 0.00000 0.00000 -0.02313 0.00001 0.00000 0.00001 -0.02920 -0.00003 -0.28722 0.78095 0.00097 -0.40563 0.11195 0.44177 0.24021 0.37190 0.18541 0.00240 0.32769 0.20809 0.84938 0.81547 0.00175 0.33249 -0.25517 0.00199 0.42354 0.46285 0.00002 -0.51601 -0.11035 0.22895 -0.00299 -0.91348 0.00073 1.95820 1.06781 1.48345 -0.00173 -0.62205 0.57568 0.20812 0.00162 0.09152 0.00056 -1.02851 0.62265 -0.00080 -0.00029 0.31167 0.00589 0.90494 1.03571 -2.44768 -0.63633 -2.00661 -0.81010 1.17252 0.00050 -0.38944 0.00006 0.16609 0.51717 -0.15949 0.62783 -0.04435 0.24438 -1.03983 1.06383 -0.51075 0.23454 -0.08429 0.45569 -0.00102 0.41239 -2.36392 0.90107 -0.22268 1.94794 1.52378 1.32913 -0.82716 1.21458 2.25309 1.34513 0.00000 0.01143 -0.02137 -0.03084 -0.08525 -0.07493 -0.06344 -0.01722 -0.06221 -0.00178 0.02936 0.00077 -0.08489 -0.00276 -0.04479 -0.00566 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22401 0.97479 1.00990 1.08831 0.93409 1.78213 1.80297 1.80235 0.22897 0.22720 0.22782 0.66016 0.92690 0.91293 0.58302 0.95851 0.97544 1.15980 0.83023 0.89200 0.76395 0.94822 1.13333 0.82896 -0.07559 0.25792 0.28385 1.17434 0.81379 0.75192 0.48185 0.90956 0.91523 0.78362 -0.10328 -0.20618 0.21593 1.17441 0.81389 0.75921 0.34960 0.90828 0.91400 0.74868 -0.20342 -0.13089 0.20167 1.17438 0.81384 0.76353 0.39883 0.91485 0.88153 0.78341 -0.03491 0.10535 0.22159 1.17436 0.81400 0.75120 0.56785 0.91929 0.93641 0.76251 0.02667 0.16260 0.25510 1.17449 0.81380 0.74050 0.75328 0.75089 0.94726 0.84019 -0.06153 0.02941 0.26958 1.17416 0.81430 0.72114 0.73135 0.94897 0.86565 0.92759 0.25385 0.14742 0.21097 1.17441 0.81402 0.75740 0.54076 0.90988 0.95409 0.74222 0.04781 0.13465 0.22692 1.17442 0.81411 0.75511 0.54226 0.93295 0.92359 0.74558 0.07434 0.04855 0.24072 1.17441 0.81405 0.76899 0.49490 0.90299 0.92669 0.75691 0.20215 0.14546 0.20870 1.17442 0.81415 0.75591 0.54026 0.94526 0.90982 0.74826 0.12963 -0.03921 0.24475 0.51690 0.23911 0.50610 0.25166 0.50673 0.23997 0.50609 0.25163 0.51139 0.22410 0.51538 0.25407 0.51250 0.22281 0.51495 0.25038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C C C C C H H H H H H H H -0.063348 -0.022677 0.263218 0.464566 -0.022407 -0.370006 -0.257872 -0.795417 -0.302161 -0.251628 -0.395258 -0.223243 0.243990 0.242243 0.253302 0.242288 0.264504 0.230548 0.264695 0.234662 0.00000 -6.58943578e-01 -1.07001789e+00 1.11004006e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6749 -2.7197 0.0003 3.1941 -72.5899 -72.8654 -80.1212 0.2827 -0.0003 -0.0001 2.6023 2.3268 -4.9291 0.2827 -0.0003 -0.0001 -125.0413 -12.7517 0.0146 -24.9971 7.0917 0.0078 -20.8558 2.3452 0.0045 -0.0007 -2308.2673 -829.3605 -93.4603 14.1344 0.0572 21.9533 -0.0140 0.0854 -0.0201 -486.2415 -443.6762 -159.2934 -0.0011 0.0256 1.1230 0 -900.0011298 6.734E-9 4.651E-4 1.9347464,1.7298929,-3.6646393,0.2101453,-0.0002426,-0.0000928 C01[X(C10H8Cl1N1)] -0.6589436 -1.0700179 0.000111 @ 0.000688856 -0.000271701 -0.000000137 -0.000276497 0.000079342 -0.000000118 -0.001084010 0.001443707 0.000002080 0.000703514 0.000319569 0.000001905 -0.000204414 -0.001145962 -0.000001450 0.000814818 -0.000160538 0.000000075 -0.001737279 -0.000032460 -0.000002622 -0.000004199 0.000429308 0.000006423 0.000927659 -0.000042128 -0.000000302 -0.000372268 0.000368702 0.000000691 0.000855046 -0.000842716 0.000001514 -0.000160276 -0.000412839 -0.000000463 -0.000325248 0.000159660 -0.000000126 0.000215176 0.000156712 -0.000049150 -0.000077216 -0.000216500 -0.000001440 0.000211338 0.000157615 0.000043846 -0.000138171 -0.000063433 0.000000378 0.000078223 0.000134641 -0.000000298 -0.000260041 -0.000013517 -0.000000809 0.000144987 -0.000047461 0.000000002 169.56669999999997 AuxInfo=1/0/N:8,10,12,6,9,11,4,3,7,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s7;s9s10;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092597 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:8,10,12,6,9,11,4,3,7,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s7;s9s10;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23035.inp" -scrdir="/scratch/" chk=000092597-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 000092597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001721 0.000465 0.006922 0.002068 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.278862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.9893911013 144 332 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,10,12,6,9,11,4,3,7,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s7;s9s10;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.055696 0.000000 4.135015 2.494711 0.000000 2.822416 2.906861 1.449739 0.000000 4.581938 1.392257 1.451291 2.499884 0.000000 5.350779 3.773411 1.433827 2.529399 2.477861 0.000000 1.827161 2.434817 2.412522 1.399666 2.760636 3.755124 0.000000 3.205102 4.419380 2.574024 1.512527 3.893806 2.995047 2.567694 0.000000 6.011511 2.415515 2.492712 3.808614 1.430971 2.842315 4.191564 5.066638 0.000000 6.582396 4.230421 2.461460 3.801452 2.839220 1.397620 4.871921 4.392666 2.449699 0.000000 2.775340 1.340954 2.795308 2.480386 2.337486 4.225612 1.431948 3.888039 3.632892 5.026061 0.000000 6.866841 3.700811 2.859225 4.308470 2.454514 2.456915 5.051580 5.266231 1.396661 1.430783 4.790937 0.000000 5.496213 4.675262 2.191424 2.767775 3.473293 1.094935 4.145412 2.631486 3.937178 2.160847 4.905805 3.447492 0.000000 3.957276 4.921941 2.883257 2.168721 4.246951 2.967056 3.293160 1.105974 5.277175 4.299062 4.523520 5.300659 2.416527 0.000000 2.628794 4.929300 3.491716 2.169514 4.669325 4.080007 2.691342 1.100163 5.950783 5.476149 4.120633 6.282606 3.719716 1.787332 0.000000 3.956166 4.921868 2.883844 2.168696 4.247299 2.968253 3.292575 1.105991 5.277780 4.300267 4.523075 5.301606 2.418037 1.780342 1.787291 0.000000 6.551385 2.592514 3.467312 4.662186 2.164007 3.936084 4.788224 6.016913 1.094258 3.457857 3.928830 2.185700 5.031014 6.270762 6.830722 6.271242 0.000000 7.506507 5.325890 3.453266 4.688918 3.934945 2.162804 5.858431 5.029070 3.436519 1.095769 6.102337 2.189764 2.485436 4.801755 6.129222 4.803124 4.361807 0.000000 2.864447 2.088342 3.891103 3.459438 3.328407 5.321357 2.191263 4.757788 4.502238 6.090301 1.095860 5.751770 5.988368 5.423483 4.798185 5.422835 4.597100 7.174029 0.000000 7.940549 4.579768 3.954636 5.403965 3.449580 3.442696 6.118939 6.333278 2.165730 2.191126 5.759287 1.095504 4.342527 6.320318 7.363410 6.321319 2.531174 2.514450 6.663767 0.000000 C10H8ClN 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 0 169.56669999999997 AuxInfo=1/0/N:8,10,12,6,9,11,4,3,7,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s7;s9s10;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.8434704 0.5515096 0.4256516 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= 4278 NPrTT= 21596 LenC2= 4011 LenP2D= 14084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.51D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.828061194649 -899.845210373140 -0.017149178491 -899.944894477639 -0.099684104499 -899.633701590753 0.311192886886 -899.970446467628 -0.336744876874 -899.999403131085 -0.028956663457 -900.001079217430 -0.001676086346 -900.001165885459 -0.000086668028 -900.001173904842 -0.000008019384 -900.001123168543 0.000050736299 -900.001123076054 0.000000092489 -900.001123201871 -0.000000125817 -900.001123349374 -0.000000147503 -900.001123358965 -0.000000009591 -900.001123359343 -0.000000000378 -900.001123359388 -0.000000000045 -900.001123359397 -0.000000000008 -900.001123359 17 8.964580344977e+02 -3.532743958218e+03 1.027295409260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032356. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 5.18D+02 1.52D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.07D+02 2.10D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 7.67D-01 1.23D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 3.59D-04 2.49D-03. 48 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.11D-07 3.38D-05. 11 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.69D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.79D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.495 5.721 127.089 0.008 -0.001 51.919 402.724 21.713 280.246 0.019 -0.003 78.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.100S 2017-06-19T22:26:57.000+02:00 -100.71239 -14.01046 -9.97563 -9.95225 -9.95222 -9.95138 -9.93774 -9.92334 -9.92229 -9.92129 -9.91643 -9.91002 -9.19137 -7.01701 -7.00347 -7.00311 -0.88087 -0.80209 -0.78598 -0.74331 -0.69157 -0.67801 -0.65565 -0.59074 -0.57177 -0.53971 -0.48878 -0.47716 -0.45125 -0.42413 -0.40251 -0.40058 -0.39398 -0.38770 -0.36724 -0.36683 -0.35470 -0.32962 -0.32532 -0.31905 -0.29972 -0.28014 -0.26671 -0.23518 -0.21685 -0.21585 -0.09508 -0.06038 -0.02923 -0.02340 0.02652 0.07978 0.09830 0.11494 0.12352 0.12807 0.13230 0.13989 0.14899 0.15902 0.16355 0.17280 0.19691 0.20468 0.23297 0.23377 0.24260 0.25345 0.26495 0.26519 0.28155 0.28609 0.29196 0.31088 0.32691 0.32758 0.33768 0.35120 0.35550 0.35829 0.36948 0.38081 0.39229 0.39522 0.40352 0.40761 0.41974 0.42334 0.44036 0.45965 0.47754 0.51329 0.52100 0.53275 0.54466 0.56239 0.60184 0.61098 0.62792 0.65587 0.65765 0.66806 0.67967 0.69549 0.72913 0.75738 0.80312 0.81464 0.87881 0.89652 0.92756 0.92954 0.95816 0.97540 0.98402 1.02831 1.05554 1.09254 1.11625 1.13456 1.16777 1.17039 1.19028 1.26354 1.29376 1.35536 1.44046 1.47707 5.87210 5.90344 5.91581 8.84120 22.26384 22.45906 22.55197 22.56765 22.59625 22.61446 22.64837 22.67274 22.73828 22.76845 31.53693 217.74832 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 Cl N C C C C C C C C C C H H H H H H H H -0.063342 -0.022690 0.263236 0.464539 -0.022371 -0.370018 -0.257883 -0.795410 -0.302168 -0.251628 -0.395245 -0.223245 0.243990 0.242240 0.253303 0.242284 0.264504 0.230547 0.264694 0.234663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.063342 -0.022690 0.263236 0.464539 -0.022371 -0.126029 -0.257883 -0.057583 -0.037664 -0.021081 -0.130551 0.011418 0.00000 6.46609131e-01 1.07750059e+00 1.10757028e-04 1.94495103e+02 5.72080120e+00 1.27088583e+02 8.31969351e-03 -1.01729791e-03 5.19192754e+01 0.0018 0.0025 0.0026 8.6513 8.7580 21.3690 86.6490 129.8858 152.6959 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 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 86.6018 129.8800 152.6640 217.8279 221.4815 291.5701 295.3630 335.2686 427.1954 460.3193 497.3440 504.3708 558.0531 563.2927 594.5969 645.9370 705.8740 772.1559 791.8387 828.2866 832.6666 880.3145 912.7064 969.6805 998.9173 1000.7825 1022.4777 1038.9721 1066.9276 1124.7016 1172.5780 1185.0296 1221.9059 1264.3471 1316.8343 1368.1232 1386.7275 1400.8649 1419.4932 1445.2881 1465.4046 1478.6913 1499.6605 1543.4659 1575.1564 1618.6972 2985.7810 3060.2445 3117.8464 3130.3698 3137.8130 3144.5346 3159.0453 3172.7980 6.8781 2.9679 1.0654 8.2645 3.8121 6.0092 3.1554 12.9264 3.1355 4.3231 6.1209 3.7003 3.5912 6.5871 7.8232 3.4851 5.1377 1.3268 3.1859 4.8249 5.3737 1.6098 1.4213 1.3630 1.3254 2.1542 2.4774 1.5365 2.6673 1.8681 1.2264 2.3552 2.1715 1.6860 4.4474 1.9918 3.2063 1.2621 3.6183 2.7947 1.1546 1.0451 3.4833 6.3983 6.6829 6.2887 1.0392 1.0972 1.0968 1.0855 1.0924 1.0896 1.0959 1.0994 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