Gaussian 09 GINC-KIMIK2068 CBGUSER 000200704 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.18539999999996 0 1 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:25SNN2C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8032.inp" -scrdir="/scratch/" chk=000200704.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200704 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 9 13 13 23 24 13 25 5 6 7 8 14 10 15 11 16 9 17 18 19 12 20 12 21 22 1.8261 1.7886 1.4101 1.0103 1.0111 1.2856 1.0145 1.4721 1.4047 1.4062 1.3401 1.0935 1.3974 1.0888 1.3962 1.0883 1.4856 1.0939 1.1121 1.1077 1.3981 1.0889 1.3992 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 23 13 5 5 6 4 4 8 4 4 10 4 4 11 5 5 9 1 1 1 8 8 18 6 6 12 7 7 12 10 10 11 1 1 2 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 23 24 24 25 6 7 7 8 14 14 10 15 15 11 16 16 9 17 17 8 18 19 18 19 19 12 20 20 12 21 21 11 22 22 2 3 3 103.8596 117.6826 118.9716 112.7112 121.2774 121.0843 119.4047 119.5083 123.4457 114.8807 121.6716 120.0887 119.9292 119.9799 120.0868 119.9604 119.9513 123.0445 121.67 115.2844 104.0219 110.2721 109.8099 112.6492 114.3098 105.8207 120.2406 119.793 119.9665 120.2338 119.8532 119.913 119.8398 120.1064 120.0538 111.2733 118.6437 129.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 23 23 24 24 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 4 4 16 16 5 5 5 17 17 17 6 6 20 20 7 7 21 21 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 13 13 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 8 18 19 2 3 1 3 1 3 1 2 8 14 8 14 10 15 10 15 11 16 11 16 9 17 9 17 12 20 12 20 12 21 12 21 1 18 19 1 18 19 11 22 11 22 10 22 10 22 -164.3814 -43.3596 72.8694 175.2522 -1.2372 157.4564 -26.5644 15.3808 -168.6399 179.0986 3.3684 -43.0936 137.4122 137.5096 -41.9847 -179.6553 -0.1914 -0.259 179.2048 179.9252 -0.5088 0.5187 -179.9153 -179.701 -0.1018 -0.2401 179.3591 -0.1053 179.8836 -179.5689 0.42 -0.4154 179.6472 -179.9814 0.0811 -98.8535 141.7291 20.8891 81.5238 -37.8937 -158.7336 0.2119 -179.8697 -179.777 0.1414 0.049 -179.8695 179.9864 0.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 4955 LenP2D= 16247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.04D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00324 0.00828 0.01044 0.01381 0.01748 0.01760 0.01831 0.02027 0.02059 0.02078 0.02080 0.02103 0.02111 0.02114 0.02122 0.02151 0.02874 0.03102 0.04094 0.06016 0.06552 0.10446 0.13791 0.15353 0.15933 0.15989 0.16000 0.16000 0.16001 0.16006 0.16014 0.16038 0.16193 0.18987 0.20928 0.22000 0.22015 0.22216 0.22318 0.23524 0.24963 0.25066 0.26674 0.26841 0.32141 0.32964 0.33058 0.34338 0.34447 0.34761 0.34946 0.34966 0.34998 0.35050 0.35148 0.36897 0.41515 0.41644 0.44514 0.45121 0.45487 0.45634 0.45879 0.45983 0.46379 0.49754 0.58348 0.70925 RFO step: Lambda=-2.06746788D-07. 1 2 3 0.00245808 0.00000284 0.00000000 0.00000159 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.61956 3.51773 2.62731 1.92371 1.92512 2.46107 1.95599 2.78869 2.69425 2.69166 2.58164 2.08114 2.66216 2.07039 2.66643 2.07387 2.82508 2.07540 2.09865 2.08121 2.67731 2.07131 2.67140 2.07088 2.07047 1.72976 2.10048 2.11365 2.06905 2.03653 2.15161 2.07321 2.05836 2.22131 2.01094 2.05094 2.10919 2.09195 2.08205 2.11654 2.07750 2.08915 2.16081 2.10899 2.01337 1.94415 1.76692 1.85940 1.97186 1.97315 1.93457 2.10305 2.08912 2.09101 2.09572 2.09206 2.09540 2.08351 2.09909 2.10059 1.93203 2.09225 2.25890 -2.00044 0.10010 2.12359 3.11875 -0.02353 3.13169 -0.00913 -0.01165 3.13073 -3.13944 0.00131 0.00704 -3.13260 -3.13248 0.01107 -3.13726 0.00433 0.00228 -3.13932 3.13732 -0.00253 -0.00231 3.14103 -3.11810 0.01516 0.02150 -3.12843 -0.00109 3.14156 3.14051 -0.00002 0.00115 -3.14066 3.14098 -0.00083 -2.01376 2.29426 0.07937 1.13575 -0.83941 -3.05431 -0.00015 -3.14078 3.14039 -0.00025 0.00012 3.14075 -3.14126 -0.00062 0.00018 -0.00009 0.00000 0.00002 0.00003 -0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00004 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00008 0.00002 -0.00002 0.00004 0.00006 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00014 -0.00012 0.00002 0.00000 0.00017 0.00008 -0.00015 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00024 -0.00003 0.00017 0.00007 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00018 0.00014 -0.00008 -0.00007 -0.00018 -0.00006 0.00007 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00021 -0.00011 0.00032 -0.00039 -0.00016 -0.00008 0.00064 0.00017 -0.00027 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00014 -0.00040 0.00026 -0.00095 -0.00048 -0.00087 -0.00019 -0.00053 -0.00047 -0.00009 -0.00075 -0.00037 -0.00002 -0.00043 0.00038 0.00010 0.00029 0.00001 -0.00001 0.00011 0.00009 0.00020 -0.00001 0.00008 -0.00010 -0.00001 -0.00009 0.00005 0.00019 0.00033 -0.00005 0.00013 -0.00016 0.00002 0.00007 0.00014 -0.00002 0.00005 0.00040 0.00046 0.00014 0.00027 0.00033 0.00001 0.00002 0.00019 -0.00016 0.00001 -0.00003 -0.00020 -0.00009 -0.00027 0.00041 -0.00026 -0.00001 0.00001 0.00004 -0.00008 -0.00011 0.00016 0.00001 0.00000 0.00006 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00011 -0.00003 -0.00014 -0.00012 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00034 0.00017 0.00000 -0.00017 0.00019 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00006 -0.00015 -0.00001 -0.00026 0.00015 0.00025 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00009 -0.00005 -0.00017 -0.00007 -0.00021 -0.00080 -0.00084 -0.00141 -0.00137 -0.00139 -0.00134 -0.00026 -0.00031 0.00213 0.00192 0.00200 0.00179 0.00011 0.00049 0.00024 0.00062 -0.00008 -0.00016 -0.00020 -0.00028 -0.00037 0.00013 -0.00016 0.00035 -0.00004 -0.00015 -0.00042 -0.00053 -0.00004 -0.00008 0.00005 0.00000 0.00066 0.00067 0.00038 0.00017 0.00019 -0.00010 -0.00020 -0.00017 -0.00009 -0.00006 0.00024 0.00020 0.00029 0.00025 0.00096 -0.00012 -0.00013 0.00002 0.00004 0.00009 -0.00002 0.00000 0.00001 0.00000 0.00008 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00035 -0.00007 0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00016 0.00031 -0.00008 -0.00023 0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00016 -0.00010 0.00026 -0.00055 -0.00017 -0.00034 0.00079 0.00042 -0.00030 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00010 -0.00031 0.00021 -0.00112 -0.00055 -0.00108 -0.00099 -0.00137 -0.00188 -0.00146 -0.00214 -0.00172 -0.00028 -0.00074 0.00252 0.00202 0.00229 0.00180 0.00010 0.00060 0.00033 0.00082 -0.00009 -0.00008 -0.00030 -0.00030 -0.00047 0.00018 0.00004 0.00068 -0.00009 -0.00002 -0.00058 -0.00051 0.00004 0.00005 0.00003 0.00005 0.00106 0.00113 0.00052 0.00044 0.00052 -0.00009 -0.00019 0.00002 -0.00026 -0.00005 0.00021 0.00001 0.00019 -0.00001 3.62052 3.51761 2.62718 1.92373 1.92516 2.46116 1.95597 2.78869 2.69426 2.69166 2.58172 2.08112 2.66214 2.07039 2.66643 2.07386 2.82473 2.07534 2.09868 2.08117 2.67730 2.07131 2.67139 2.07087 2.07046 1.72960 2.10079 2.11358 2.06882 2.03654 2.15155 2.07328 2.05835 2.22125 2.01094 2.05099 2.10920 2.09194 2.08205 2.11653 2.07752 2.08913 2.16065 2.10889 2.01363 1.94361 1.76675 1.85905 1.97265 1.97357 1.93426 2.10305 2.08916 2.09098 2.09574 2.09203 2.09542 2.08350 2.09906 2.10063 1.93213 2.09194 2.25911 -2.00155 0.09955 2.12251 3.11776 -0.02491 3.12980 -0.01058 -0.01379 3.12901 -3.13972 0.00057 0.00955 -3.13058 -3.13019 0.01286 -3.13715 0.00492 0.00261 -3.13850 3.13723 -0.00261 -0.00262 3.14073 -3.11856 0.01534 0.02154 -3.12774 -0.00118 3.14155 3.13993 -0.00053 0.00118 -3.14061 3.14101 -0.00078 -2.01271 2.29539 0.07989 1.13619 -0.83890 -3.05440 -0.00033 -3.14076 3.14013 -0.00030 0.00033 3.14076 -3.14106 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000028 0.008651 0.002458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.507053e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 9 13 13 23 24 13 25 5 6 7 8 14 10 15 11 16 9 17 18 19 12 20 12 21 22 1.9154 1.8615 1.3903 1.018 1.0187 1.3023 1.0351 1.4757 1.4257 1.4244 1.3661 1.1013 1.4088 1.0956 1.411 1.0974 1.495 1.0983 1.1106 1.1013 1.4168 1.0961 1.4136 1.0959 1.0956 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 13 13 23 13 5 5 6 4 4 8 4 4 10 4 4 11 5 5 9 1 1 1 8 8 18 6 6 12 7 7 12 10 10 11 1 1 2 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 23 24 24 25 6 7 7 8 14 14 10 15 15 11 16 16 9 17 17 8 18 19 18 19 19 12 20 20 12 21 21 11 22 22 2 3 3 99.1078 120.3487 121.1034 118.5479 116.6845 123.2782 118.7861 117.9356 127.2718 115.2182 117.51 120.8477 119.8596 119.2927 121.2686 119.032 119.6993 123.805 120.836 115.3574 111.3917 101.2369 106.5356 112.9794 113.0531 110.8426 120.4957 119.698 119.8063 120.0761 119.8662 120.0578 119.3763 120.2688 120.3549 110.6974 119.8773 129.4253 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 13 9 9 23 23 24 24 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 4 4 16 16 5 5 5 17 17 17 6 6 20 20 7 7 21 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 9 13 13 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 8 18 19 2 3 1 3 1 3 1 2 8 14 8 14 10 15 10 15 11 16 11 16 9 17 9 17 12 20 12 20 12 21 12 21 1 18 19 1 18 19 11 22 11 22 10 22 10 -114.6165 5.7352 121.6727 178.6914 -1.3484 179.4324 -0.5229 -0.6673 179.3774 -179.8766 0.0752 0.4032 -179.4848 -179.4779 0.634 -179.7515 0.2479 0.1305 -179.8701 179.7549 -0.1449 -0.1326 179.9676 -178.6538 0.8686 1.232 -179.2456 -0.0623 179.9984 179.9383 -0.001 0.0657 -179.9467 179.9648 -0.0476 -115.3802 131.4513 4.5474 65.0736 -48.0949 -174.9988 -0.0083 -179.9534 179.9309 -0.0142 0.0068 179.9519 -179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74104 1.22737 0.97725 1.00852 1.08044 0.81638 1.78996 1.80088 1.80627 0.21164 0.21047 0.20992 0.59921 0.73257 0.79736 0.31889 0.64715 0.82296 1.15919 0.83124 0.83073 0.72428 0.96808 1.03199 1.12560 0.17269 0.28731 0.43610 1.15961 0.83064 0.87089 0.72964 1.03143 0.99986 0.95017 0.13375 0.27915 0.32041 1.17436 0.81394 0.76067 0.39188 0.91941 0.91914 0.77399 -0.14369 -0.21915 0.19279 1.17439 0.81399 0.75842 0.49635 0.90907 0.83717 0.87296 0.04279 0.23040 0.14967 1.17437 0.81401 0.75354 0.53936 0.93916 0.92015 0.76712 0.14842 0.11292 0.24141 1.17436 0.81403 0.75276 0.53909 0.92304 0.93323 0.77171 0.04838 0.20878 0.24654 1.17439 0.81407 0.75140 0.48799 0.89058 0.83274 0.88450 -0.01444 0.17763 0.15291 1.17427 0.81413 0.72206 0.81961 0.87532 0.87150 0.93505 0.09299 0.16210 0.28804 1.17439 0.81411 0.75605 0.50678 0.92274 0.93680 0.76132 -0.03147 0.15084 0.24174 1.17439 0.81412 0.75619 0.50776 0.93506 0.92399 0.76212 0.08078 0.03607 0.23663 1.17439 0.81415 0.75588 0.51474 0.94138 0.91359 0.76636 0.13356 -0.00615 0.23536 1.17448 0.81445 0.78093 0.36634 0.87472 0.84995 0.81712 0.15804 0.11954 0.18930 0.51639 0.24449 0.51892 0.22689 0.51981 0.23723 0.51582 0.22447 0.49883 0.20250 0.50721 0.21324 0.51951 0.25132 0.51969 0.25124 0.51965 0.24808 0.50035 0.19433 0.49862 0.18878 0.50668 0.25862 1.6965 0.5995 1.2979 2.2186 -55.8658 -80.4185 -86.6409 4.5440 7.9727 -0.3382 18.4426 -6.1101 -12.3325 4.5440 7.9727 -0.3382 78.8341 -4.0255 -7.5812 -40.7321 21.1093 46.2216 -8.8018 -0.9876 6.6423 21.9497 -4139.2321 -492.5889 -192.6291 75.2873 264.7685 -8.6988 -19.6714 26.0790 -12.2410 -1020.5955 -1039.9785 -115.9713 68.6497 38.8008 15.4580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:25SNN2C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.688416 0.000000 2.752564 2.434927 0.000000 5.122034 7.472689 6.406319 0.000000 3.863798 6.323580 5.216165 1.475709 0.000000 5.603790 7.629895 6.594864 1.425735 2.553303 0.000000 6.223073 8.711724 7.678791 1.424365 2.496174 2.442187 0.000000 2.827096 5.074591 3.897117 2.546737 1.366144 3.087138 3.793164 0.000000 1.915389 4.152251 2.915013 3.923872 2.524650 4.581503 5.012098 1.494966 0.000000 6.963607 8.938634 7.950793 2.465169 3.836371 1.408753 2.815795 4.493051 5.986369 0.000000 7.474868 9.881722 8.874287 2.471063 3.803785 2.825189 1.411015 5.009124 6.326140 2.443476 0.000000 7.802230 9.989561 9.000476 2.858786 4.333661 2.453069 2.447164 5.298245 6.744234 1.416774 1.413645 0.000000 1.861504 1.390313 1.302342 6.371661 5.161936 6.607770 7.615403 3.878047 2.874490 7.966109 8.823624 8.984406 0.000000 4.077078 6.677592 5.608267 2.185279 1.101294 3.496609 2.642896 2.114022 2.719676 4.650438 4.052658 4.880980 5.515001 0.000000 5.133887 6.883305 5.852999 2.188259 2.795362 1.095604 3.440836 2.807315 4.247266 2.166852 3.920708 3.439764 5.903308 3.873479 0.000000 6.263922 8.868958 7.850564 2.179542 2.688373 3.437241 1.097446 4.054245 5.025797 3.913239 2.174802 3.439498 7.758048 2.362634 4.350476 0.000000 3.125733 4.932539 3.779567 2.832282 2.147242 2.827888 4.231560 1.098257 2.201678 4.197983 5.251605 5.244856 3.819032 3.102928 2.182071 4.725068 0.000000 2.393966 3.929014 2.117386 4.634432 3.331553 5.118913 5.787774 2.182792 1.110557 6.513857 7.055621 7.373015 2.543307 3.606057 4.635744 5.859575 2.535636 0.000000 2.466252 4.805640 3.655095 4.164906 2.690415 5.096684 4.999822 2.176534 1.101330 6.460298 6.388172 7.020917 3.591512 2.420124 4.967737 4.773673 3.123978 1.821160 0.000000 7.519903 9.257441 8.313356 3.454463 4.721699 2.171635 3.911881 5.168226 6.653278 1.096090 3.437248 2.180016 8.356512 5.621379 2.487836 5.009327 4.666618 7.082339 7.246390 0.000000 8.343187 10.825109 9.832219 3.459475 4.670997 3.921039 2.175292 5.948982 7.186664 3.439231 1.095862 2.179718 9.765294 4.723094 5.016569 2.500457 6.280798 7.948122 7.127339 4.346406 0.000000 8.858600 10.997580 10.031911 3.954428 5.429251 3.445262 3.441860 6.377355 7.832206 2.184620 2.182722 1.095645 10.020544 5.955139 4.341727 4.346211 6.268732 8.443168 8.116088 2.513880 2.516225 0.000000 3.664731 1.017984 2.734730 8.312216 7.185691 8.386814 9.589921 5.890323 4.969766 9.677564 10.740498 10.786595 2.097492 7.574753 7.572292 9.779436 5.660151 4.576681 5.640646 9.927174 11.707199 11.780006 0.000000 2.717261 1.018730 3.324971 7.586350 6.471409 7.780013 8.762827 5.325841 4.476783 9.055153 9.915826 10.053246 2.105733 6.780394 7.094580 8.892720 5.239001 4.490578 5.054545 9.395144 10.826924 11.048017 1.750800 0.000000 3.702195 2.654309 1.035064 7.322030 6.184859 7.409130 8.620785 4.855600 3.933418 8.727958 9.781147 9.835529 1.994536 6.607440 6.597254 8.827314 4.628403 3.059575 4.646778 9.007608 10.757717 10.843127 2.549765 3.658095 0.000000 2.1962055 0.2176095 0.2105235 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 4924 LenP2D= 16156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -894.753724665353 -894.703420419497 0.050304245856 -894.942855378226 -0.239434958729 -894.910072648974 0.032782729251 -895.024774743337 -0.114702094363 -895.034538243895 -0.009763500557 -895.034733987456 -0.000195743561 -895.034809507366 -0.000075519910 -895.034811965285 -0.000002457919 -895.034849797860 -0.000037832576 -895.034849585186 0.000000212674 -895.034849877187 -0.000000292001 -895.034849945633 -0.000000068446 -895.034849953810 -0.000000008177 -895.034849953994 -0.000000000184 -895.034849954002 -0.000000000008 -895.034849953996 0.000000000007 -895.034849954 17 8.920483450090e+02 -3.657619212758e+03 1.092808885582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67473569e-01 2.35862944e-01 5.10632929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006731807 0.025803516 0.017093095 -0.001963296 -0.008821055 0.001849760 -0.009075395 -0.016876577 -0.006815302 0.009582708 -0.004297570 0.002421918 -0.017809875 -0.002287069 0.007610606 0.002393902 0.006142142 -0.003657678 -0.001067884 -0.003999547 0.003841535 0.008509209 -0.001003878 -0.011573500 0.004523204 -0.023895592 -0.013211284 -0.000914652 0.010103642 -0.003002559 -0.007790453 -0.007439359 0.001339450 -0.010344033 0.002794967 -0.000669169 0.015590439 0.010293766 -0.000826441 0.004931639 -0.005108729 -0.000040847 0.004004503 0.002475186 0.000466023 0.001872894 -0.005036950 0.001030707 -0.003532354 0.002156340 -0.000560293 0.001033705 0.005091077 0.005761390 -0.002232036 0.004356579 0.000689080 -0.001155885 0.004733599 -0.000614151 -0.003778872 -0.003160039 0.000536074 -0.005160862 0.001691381 -0.000028222 0.011260646 -0.003593293 -0.003712159 -0.007834012 0.008543724 0.003258960 0.015688568 0.001333737 -0.001186993 0.025803516 0.007819740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.052811522109 -895.052927508261 -0.000115986152 -895.052925636588 0.000001871673 -895.052928338503 -0.000002701915 -895.052902153552 0.000026184950 -895.052902210474 -0.000000056921 -895.052902318049 -0.000000107576 -895.052902467567 -0.000000149518 -895.052902485973 -0.000000018405 -895.052902486037 -0.000000000065 -895.052902486087 -0.000000000050 -895.052902486094 -0.000000000007 -895.052902486 12 8.913773801590e+02 -3.629915057851e+03 1.079389332134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082332 -14.027667 -13.974313 -10.000073 -9.918263 -9.914356 -9.904096 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22732 0.97802 1.00807 1.08036 0.85362 1.79350 1.80536 1.79602 0.21174 0.21016 0.21175 0.63489 0.78371 0.66210 0.48394 0.80153 0.58969 1.15909 0.83139 0.82016 0.70714 1.01801 1.13706 0.99177 0.26523 0.43997 0.23173 1.15969 0.83060 0.87270 0.75320 1.02908 0.99904 0.92598 0.28884 0.37913 0.10986 1.17440 0.81397 0.76097 0.40501 0.91107 0.88587 0.79639 -0.12370 -0.20846 0.09527 1.17442 0.81400 0.75732 0.51740 0.91566 0.89311 0.79558 0.02824 0.19662 0.23427 1.17438 0.81403 0.75140 0.55809 0.93097 0.88630 0.79468 0.13815 0.12411 0.21729 1.17440 0.81405 0.75318 0.54976 0.91618 0.89820 0.79311 0.06260 0.19840 0.23742 1.17443 0.81410 0.75456 0.47214 0.90222 0.89802 0.78414 -0.05682 0.13228 0.19808 1.17434 0.81410 0.71801 0.86890 0.87511 0.88469 0.88675 0.12268 0.21574 0.21437 1.17442 0.81412 0.75535 0.52368 0.91201 0.90154 0.78982 -0.03203 0.17074 0.22301 1.17442 0.81415 0.75482 0.52725 0.92849 0.88762 0.78898 0.09229 0.05879 0.20815 1.17442 0.81417 0.75585 0.52715 0.93093 0.88285 0.78694 0.12659 0.05363 0.19200 1.17453 0.81450 0.77595 0.36785 0.82181 0.78847 0.89369 0.16225 0.19691 0.06485 0.51581 0.26476 0.51752 0.25837 0.51618 0.25739 0.51610 0.24429 0.48843 0.17038 0.51103 0.23074 0.51625 0.26011 0.51635 0.25863 0.51592 0.25618 0.49185 0.18915 0.48926 0.18102 0.49984 0.26699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S N N C C C C C C C C C C H H H H H H H H H H H H 0.127131 -0.601546 -0.348113 0.489203 -0.326627 -0.389407 -0.397311 -0.073163 -0.774683 -0.232665 -0.234951 -0.244539 -0.060798 0.219431 0.224109 0.226432 0.239614 0.341192 0.258231 0.223645 0.225020 0.227896 0.319001 0.329728 0.233171 0.00000 9.51240258e-01 6.07420686e-01 1.09307032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4178 1.5439 0.2778 2.8821 -52.0142 -79.1003 -87.4910 11.6331 0.1202 -4.0611 20.8543 -6.2318 -14.6225 11.6331 0.1202 -4.0611 82.1735 12.3843 -32.6054 -31.1031 86.1151 -2.7233 -10.7107 11.7857 -8.4262 17.5459 -4248.6209 -453.4538 -359.9934 462.8966 -147.9314 6.6538 29.0779 -105.7512 58.3688 -995.6973 -1012.9825 -132.2243 6.5956 -20.3402 40.6452 0 -895.0529025 6.009E-9 5.043E-5 15.5046866,-4.6331969,-10.8714897,8.6489229,0.0893945,-3.0193205 C01 [X(C10H12N2S1)] 0.9512403 0.6074207 0.109307 @ 0.000144876 0.000091282 0.000091866 -0.000028254 -0.000055538 -0.000060492 0.000037815 0.000030474 0.000013203 -0.000033028 0.000018526 0.000007495 0.000033753 -0.000037432 0.000014339 0.000015595 -0.000003266 0.000022599 0.000001562 -0.000008234 0.000002888 0.000101957 0.000049487 0.000004102 -0.000229210 -0.000110108 -0.000201875 -0.000006656 0.000002544 -0.000002619 0.000002305 -0.000002182 -0.000003389 -0.000002792 0.000002947 0.000001841 -0.000068310 -0.000003852 0.000023539 -0.000010126 0.000004127 -0.000006360 0.000000255 -0.000007209 -0.000016139 -0.000003359 -0.000005374 -0.000011430 -0.000014217 -0.000009297 0.000009619 0.000018032 -0.000011239 0.000017447 0.000056289 0.000021490 -0.000003957 -0.000004728 0.000006831 0.000011719 0.000000969 -0.000008911 -0.000004677 0.000002685 0.000005079 0.000004659 0.000038983 0.000005846 0.000034521 -0.000000982 0.000036658 0.000030235 -0.000053414 -0.000012648 0.000020867 180.18539999999996 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:25SNN2C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000200704 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.18539999999996 0 1 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:25SNN2C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11889.inp" -scrdir="/scratch/" chk=000200704-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200704 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000248 0.000064 0.080957 0.027517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.903326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.0954808737 162 372 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:25SNN2C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.688416 0.000000 2.752563 2.434926 0.000000 5.122035 7.472688 6.406319 0.000000 3.863798 6.323579 5.216165 1.475710 0.000000 5.603790 7.629896 6.594864 1.425735 2.553303 0.000000 6.223074 8.711724 7.678791 1.424365 2.496174 2.442187 0.000000 2.827096 5.074590 3.897117 2.546737 1.366144 3.087138 3.793165 0.000000 1.915389 4.152251 2.915013 3.923873 2.524650 4.581504 5.012099 1.494966 0.000000 6.963607 8.938634 7.950793 2.465169 3.836371 1.408752 2.815794 4.493051 5.986369 0.000000 7.474868 9.881722 8.874287 2.471063 3.803785 2.825189 1.411014 5.009125 6.326140 2.443476 0.000000 7.802230 9.989561 9.000476 2.858786 4.333661 2.453069 2.447164 5.298245 6.744234 1.416773 1.413646 0.000000 1.861503 1.390313 1.302342 6.371660 5.161936 6.607770 7.615403 3.878046 2.874490 7.966109 8.823623 8.984406 0.000000 4.077079 6.677592 5.608267 2.185280 1.101295 3.496609 2.642897 2.114022 2.719676 4.650438 4.052658 4.880980 5.515000 0.000000 5.133887 6.883305 5.852999 2.188259 2.795362 1.095604 3.440836 2.807315 4.247266 2.166853 3.920709 3.439764 5.903307 3.873479 0.000000 6.263923 8.868957 7.850564 2.179542 2.688373 3.437241 1.097446 4.054246 5.025797 3.913239 2.174802 3.439498 7.758048 2.362634 4.350476 0.000000 3.125734 4.932539 3.779567 2.832282 2.147242 2.827888 4.231560 1.098257 2.201679 4.197983 5.251605 5.244856 3.819031 3.102928 2.182071 4.725068 0.000000 2.393966 3.929014 2.117386 4.634432 3.331553 5.118914 5.787774 2.182792 1.110557 6.513857 7.055621 7.373014 2.543307 3.606057 4.635744 5.859575 2.535636 0.000000 2.466252 4.805640 3.655096 4.164907 2.690416 5.096685 4.999822 2.176535 1.101330 6.460299 6.388173 7.020917 3.591512 2.420124 4.967737 4.773673 3.123978 1.821160 0.000000 7.519904 9.257441 8.313356 3.454462 4.721699 2.171635 3.911881 5.168227 6.653278 1.096090 3.437248 2.180016 8.356512 5.621378 2.487837 5.009327 4.666617 7.082339 7.246391 0.000000 8.343187 10.825108 9.832219 3.459474 4.670997 3.921039 2.175291 5.948982 7.186664 3.439231 1.095862 2.179719 9.765293 4.723094 5.016569 2.500457 6.280797 7.948122 7.127339 4.346406 0.000000 8.858600 10.997580 10.031911 3.954428 5.429251 3.445261 3.441860 6.377356 7.832206 2.184620 2.182722 1.095645 10.020544 5.955139 4.341727 4.346212 6.268732 8.443168 8.116088 2.513880 2.516225 0.000000 3.664731 1.017985 2.734730 8.312217 7.185691 8.386814 9.589921 5.890323 4.969767 9.677564 10.740498 10.786595 2.097493 7.574753 7.572292 9.779437 5.660152 4.576681 5.640646 9.927174 11.707198 11.780007 0.000000 2.717261 1.018730 3.324971 7.586351 6.471409 7.780014 8.762828 5.325841 4.476784 9.055154 9.915827 10.053246 2.105734 6.780395 7.094580 8.892720 5.239002 4.490579 5.054545 9.395144 10.826924 11.048017 1.750800 0.000000 3.702194 2.654309 1.035064 7.322030 6.184858 7.409130 8.620784 4.855599 3.933418 8.727958 9.781146 9.835529 1.994536 6.607439 6.597253 8.827313 4.628403 3.059575 4.646778 9.007608 10.757716 10.843127 2.549765 3.658095 0.000000 C10H12N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:25SNN2C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1962059 0.2176095 0.2105234 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= 5671 NPrTT= 28274 LenC2= 4924 LenP2D= 16156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -894.780811752096 -894.654819834868 0.125991917227 -894.954953730422 -0.300133895554 -894.933025016547 0.021928713875 -895.021745035815 -0.088720019268 -895.051954463859 -0.030209428044 -895.052625588607 -0.000671124747 -895.052817691932 -0.000192103325 -895.052841685923 -0.000023993991 -895.052844420036 -0.000002734113 -895.052907429625 -0.000063009589 -895.052907419636 0.000000009989 -895.052907540685 -0.000000121049 -895.052907655879 -0.000000115194 -895.052907661258 -0.000000005379 -895.052907661513 -0.000000000255 -895.052907661558 -0.000000000045 -895.052907661566 -0.000000000008 -895.052907662 18 8.913773172609e+02 -3.629915024665e+03 1.079389318869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339008. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 6.32D+02 1.93D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.32D+02 2.00D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.61D-01 8.21D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.71D-04 1.37D-03. 53 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 3.80D-08 1.80D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.70D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 6.57D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.590 -12.072 120.557 -6.338 3.134 90.094 444.108 -32.246 237.446 -13.157 13.239 178.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT861.300S Sat Nov 4 21:00:13 2017 -88.08232 -14.02766 -13.97431 -10.00007 -9.91826 -9.91436 -9.90410 -9.90397 -9.90375 -9.90333 -9.90294 -9.90217 -9.90187 -7.68348 -5.70678 -5.70172 -5.69290 -0.87642 -0.78922 -0.77572 -0.73313 -0.69769 -0.67166 -0.65695 -0.60062 -0.55205 -0.54014 -0.52299 -0.49622 -0.48869 -0.47508 -0.46033 -0.41563 -0.40955 -0.39016 -0.37513 -0.37112 -0.36502 -0.34535 -0.33741 -0.32875 -0.31769 -0.29994 -0.29334 -0.29174 -0.25771 -0.22351 -0.21943 -0.21713 -0.19984 -0.18710 -0.06640 -0.03407 -0.00348 -0.00252 0.01350 0.03210 0.06480 0.09721 0.10494 0.11018 0.11281 0.11425 0.12429 0.13481 0.13820 0.14401 0.16563 0.18269 0.19172 0.20572 0.22510 0.22546 0.23497 0.24677 0.26471 0.27101 0.27974 0.28557 0.29745 0.30598 0.30873 0.31835 0.33154 0.33669 0.34546 0.35281 0.36346 0.36993 0.37038 0.37936 0.39758 0.39907 0.40756 0.41880 0.42922 0.43509 0.43984 0.44173 0.45455 0.46020 0.48196 0.48579 0.49474 0.49789 0.53533 0.54631 0.55093 0.56142 0.57293 0.59067 0.61528 0.63780 0.64358 0.66560 0.69126 0.69913 0.71657 0.74416 0.77719 0.79266 0.82677 0.86084 0.90686 0.91424 0.92961 0.94206 0.95262 0.97236 0.98365 0.98958 1.03954 1.04886 1.09165 1.12614 1.16973 1.17500 1.21227 1.28994 1.29559 1.31143 1.33325 1.40744 1.43625 1.48653 5.14183 5.14850 5.23689 7.40593 22.29122 22.38104 22.48169 22.55235 22.55734 22.61929 22.66203 22.69146 22.74921 22.78040 31.42862 31.51457 191.64851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S N N C C C C C C C C C C H H H H H H H H H H H H 0.127128 -0.601565 -0.348078 0.489062 -0.326593 -0.389347 -0.397306 -0.073153 -0.774647 -0.232738 -0.234970 -0.244468 -0.060839 0.219459 0.224125 0.226454 0.239596 0.341188 0.258207 0.223692 0.225036 0.227866 0.318992 0.329723 0.233175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N C C C C C C C C C C 0.127128 0.047150 -0.114903 0.489062 -0.107134 -0.165222 -0.170853 0.166443 -0.175252 -0.009045 -0.009934 -0.016602 -0.060839 0.00000 -9.56812990e-01 4.96727227e-01 -3.50712274e-01 2.61589649e+02 -1.20724095e+01 1.20556940e+02 -6.33765467e+00 3.13361631e+00 9.00941061e+01 -9.7828 -2.7123 -0.0021 0.0011 0.0021 10.4631 21.0461 28.1871 39.3120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0024 28.0864 39.1258 69.4197 98.6622 133.1557 195.8904 257.4571 279.0956 338.5011 354.8702 396.5100 403.9046 408.4242 435.5900 464.7212 507.8843 556.3817 579.8141 592.2098 615.8657 642.2838 697.2000 714.2775 765.1396 811.5947 846.0264 868.8846 920.4150 928.0496 973.4366 976.3906 980.7853 988.2863 996.7390 1026.3804 1044.8901 1076.4164 1096.9051 1170.9735 1176.6988 1191.7616 1226.5121 1250.5195 1283.2101 1300.9517 1309.6755 1339.2158 1385.7670 1439.4485 1451.5283 1485.1121 1583.6570 1611.4746 1615.2360 1648.4762 1656.1915 2937.4403 3077.5333 3089.4062 3115.9745 3117.3366 3124.8126 3137.5545 3148.1517 3164.0503 3392.0933 3526.1869 3674.4377 5.3496 3.9334 5.0476 6.1719 3.6854 3.9178 3.6830 2.7017 4.2917 1.2452 2.2278 3.4379 2.7836 1.3006 3.5771 7.0526 3.1431 2.9303 2.7478 4.8911 6.4354 5.4342 1.7017 1.4573 1.7408 2.8305 1.3175 1.8237 1.5733 1.8700 1.5612 1.4187 1.2025 6.0377 1.2889 2.1704 1.6337 2.0433 2.0198 1.0751 1.1347 1.1171 2.1006 1.2230 2.4987 1.3231 1.6168 1.2823 6.0175 2.1347 1.1555 2.3098 5.7561 5.5990 1.2700 4.2128 5.8257 1.0688 1.0901 1.0956 1.0877 1.0890 1.0861 1.0914 1.0958 1.1015 1.0776 1.0448 1.1043 0.0014 0.0018 0.0046 0.0175 0.0211 0.0409 0.0833 0.1055 0.1970 0.0841 0.1653 0.3185 0.2676 0.1278 0.3999 0.8974 0.4777 0.5345 0.5443 1.0107 1.4381 1.3208 0.4874 0.4381 0.6005 1.0985 0.5556 0.8112 0.7853 0.9489 0.8716 0.7969 0.6815 3.4745 0.7545 1.3471 1.0509 1.3949 1.4318 0.8686 0.9257 0.9348 1.8618 1.1268 2.4241 1.3194 1.6340 1.3550 6.8084 2.6061 1.4344 3.0016 8.5056 8.5666 1.9522 6.7450 9.4150 5.4334 6.0833 6.1610 6.2225 6.2349 6.2482 6.3299 6.3986 6.4970 7.3055 7.6542 8.7845 3.9549 1.4403 5.3998 8.1608 1.4204 0.5943 9.6086 3.9774 3.0211 7.6600 20.9644 9.3861 0.0163 294.8765 6.4406 3.4284 15.9629 25.0961 117.3837 9.9192 0.0733 19.2589 43.5253 95.7587 64.8987 4.3079 0.1136 0.6098 2.3866 13.6861 92.4443 24.6355 88.0571 0.2495 14.7666 4.7541 4.5457 8.3361 8.7637 0.7548 1.4523 0.4553 1.3699 40.3405 227.5097 1.9885 3.0703 0.5401 1.5132 11.8615 19.0465 19.3353 1.7510 21.4014 124.3831 256.3754 0.5807 95.9849 17.1919 16.4692 0.6265 39.2011 1.0396 12.9923 44.9637 28.2315 18.6594 34.0990 22.0360 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.17 -0.05 -0.23 -0.24 0.10 -0.10 -0.10 0.04 0.04 0.01 -0.01 0.02 0.06 -0.03 0.09 0.00 -0.08 0.02 -0.03 0.07 0.04 0.10 -0.07 0.02 0.14 -0.06 0.11 -0.05 -0.05 0.04 -0.08 0.10 0.09 -0.09 0.04 -0.12 -0.09 0.04 -0.02 0.06 0.00 0.11 0.03 -0.15 -0.01 -0.02 0.12 0.07 0.10 -0.09 0.03 0.15 -0.06 0.00 0.14 -0.05 0.15 -0.05 -0.10 0.03 -0.11 0.17 0.11 -0.13 0.06 -0.27 -0.33 0.14 -0.26 -0.26 0.10 -0.19 -0.26 0.09 -0.03 0.01 -0.04 0.05 0.16 0.08 0.03 -0.11 0.08 0.00 -0.02 -0.03 0.00 -0.04 -0.06 -0.06 -0.02 -0.20 0.04 0.01 0.17 -0.01 -0.07 -0.06 0.00 -0.09 -0.08 -0.06 0.01 -0.16 0.04 0.04 0.22 -0.01 0.04 0.06 0.03 0.02 0.05 0.03 -0.05 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