Gaussian 09 GINC-KIMIK2034 CBGUSER 000170518 EM64L-G09RevD.01 6-Sep-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 178.12649999999996 0 1 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22828.inp" -scrdir="/scratch/" chk=000170518.chk nprocshared=4 mem=7GB #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 000170518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 10 5 7 10 4 10 19 7 6 11 8 12 9 9 15 16 13 17 14 18 14 20 21 1.2217 1.4075 1.3607 1.3827 1.3644 1.4065 1.012 1.2977 1.4094 1.398 1.4689 1.3995 1.4737 1.3389 1.0849 1.0828 1.3967 1.0844 1.3941 1.0873 1.3936 1.0865 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 10 3 2 2 6 5 5 8 2 2 4 6 6 9 7 7 8 1 1 2 5 5 13 6 6 14 11 11 14 12 12 13 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 10 10 10 19 19 7 6 11 11 8 12 12 4 9 9 9 15 15 8 16 16 2 3 3 13 17 17 14 18 18 14 20 20 13 21 21 123.9679 130.3566 105.6754 110.9599 120.6236 128.4165 104.1873 117.2328 123.1667 119.6005 119.6419 119.9128 120.4453 114.7717 118.9134 126.3149 121.2802 118.4666 120.2532 118.9638 118.9654 122.0708 130.2305 125.3638 104.4056 120.0166 122.0103 117.9731 120.0536 120.8654 119.081 120.3624 119.8054 119.8322 120.0541 119.9733 119.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 10 10 5 5 10 10 5 5 7 7 10 19 4 4 19 19 3 3 2 2 11 11 2 2 6 6 5 5 12 12 5 5 8 8 2 2 4 4 6 6 15 15 5 5 17 17 6 6 18 18 11 11 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 4 4 10 10 10 10 7 7 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 6 11 6 11 4 9 4 9 1 3 1 3 7 7 1 2 1 2 2 9 8 12 8 12 13 17 13 17 9 15 9 15 14 18 14 18 8 16 8 16 7 16 7 16 14 20 14 20 13 21 13 21 12 21 12 21 0.0205 -179.9714 -179.8858 0.1222 -179.9534 0.0124 -0.0275 179.9383 0.0295 179.9527 -179.8898 0.0334 0.015 179.9526 179.8971 -0.031 -0.0344 -179.9625 0.008 -179.9549 -0.0302 179.9739 179.962 -0.0338 -179.989 0.0192 0.0193 -179.9725 0.0068 -179.9847 -179.9974 0.0111 0.0194 -179.991 -179.9764 0.0132 -0.0364 179.9916 179.9252 -0.0469 0.0265 179.9977 -179.9821 -0.011 0.0098 179.9998 -179.9981 -0.0081 0.0096 179.9939 -179.9801 0.0042 -0.0244 179.9914 179.9856 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4568 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.19D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01499 0.01628 0.01653 0.01766 0.01788 0.01808 0.01881 0.01916 0.01998 0.02017 0.02123 0.02124 0.02130 0.02152 0.02157 0.02170 0.02263 0.02353 0.13921 0.16000 0.16000 0.16000 0.16008 0.16052 0.16144 0.21960 0.22015 0.22522 0.22899 0.24134 0.24547 0.24853 0.25011 0.30652 0.30969 0.34280 0.35126 0.35221 0.35276 0.35416 0.35491 0.35670 0.37389 0.39961 0.42165 0.42947 0.45127 0.45457 0.45836 0.46036 0.46193 0.46712 0.48677 0.51337 0.55517 0.64256 0.93654 RFO step: Lambda=-8.25708042D-06. 1 2 0.00073286 0.00000056 0.00000053 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.38068 2.67371 2.68267 2.71357 2.66002 2.65212 1.92150 2.55198 2.71571 2.67458 2.75340 2.68761 2.71182 2.60640 2.07007 2.06406 2.66340 2.06523 2.65764 2.07184 2.68105 2.06982 2.06888 2.14717 2.24433 1.89168 2.01625 2.08900 2.17794 1.79710 2.03730 2.13018 2.11570 2.09489 2.06230 2.12600 1.95219 2.08936 2.24163 2.12470 2.06004 2.09845 2.07295 2.06001 2.15022 2.25740 2.25823 1.76756 2.07619 2.08483 2.12216 2.11054 2.07248 2.10017 2.11054 2.07909 2.09355 2.09110 2.09628 2.09581 -0.00008 3.14156 3.14159 0.00004 -3.14141 0.00009 0.00011 -3.14157 0.00000 3.14136 -3.14152 -0.00017 -0.00011 3.14147 3.14153 0.00018 -0.00005 -3.14141 -0.00001 -3.14150 0.00003 -3.14157 3.14157 -0.00002 3.14156 -0.00004 0.00001 -3.14159 0.00002 3.14156 -3.14158 -0.00004 0.00002 -3.14158 -3.14157 0.00001 -0.00004 3.14157 3.14145 -0.00013 -0.00001 3.14157 -3.14155 0.00003 -0.00001 -3.14157 3.14159 0.00003 -0.00002 3.14158 3.14159 0.00000 0.00001 -3.14159 3.14157 -0.00003 -0.00031 -0.00021 -0.00095 0.00053 0.00014 -0.00124 -0.00012 -0.00035 -0.00019 0.00036 0.00006 0.00022 0.00049 -0.00014 -0.00013 -0.00012 -0.00022 -0.00010 -0.00035 -0.00008 0.00002 -0.00009 -0.00003 0.00012 0.00024 -0.00036 -0.00012 -0.00011 0.00023 -0.00006 0.00017 0.00016 -0.00033 -0.00018 0.00014 0.00004 0.00028 -0.00001 -0.00027 -0.00001 0.00021 -0.00020 -0.00009 0.00031 -0.00022 -0.00025 -0.00001 0.00026 0.00021 -0.00009 -0.00012 0.00001 0.00004 -0.00005 -0.00006 0.00018 -0.00012 0.00003 0.00006 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00070 0.00013 0.00043 0.00033 -0.00157 -0.00002 0.00070 0.00015 0.00003 -0.00069 0.00020 -0.00019 0.00014 -0.00007 -0.00003 -0.00044 0.00001 -0.00042 -0.00001 -0.00001 -0.00003 -0.00010 -0.00011 0.00003 0.00008 0.00065 -0.00029 -0.00037 -0.00034 0.00002 -0.00038 0.00036 0.00020 -0.00049 0.00029 -0.00035 0.00008 0.00028 -0.00014 0.00055 -0.00041 -0.00004 0.00059 -0.00055 -0.00055 0.00058 -0.00004 -0.00017 -0.00056 0.00073 0.00012 -0.00037 0.00025 0.00001 0.00007 -0.00008 0.00017 0.00005 -0.00022 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00002 0.00003 0.00007 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00026 -0.00020 -0.00184 0.00129 0.00036 -0.00230 -0.00026 -0.00063 -0.00036 0.00095 0.00049 0.00055 0.00135 -0.00008 -0.00030 -0.00031 -0.00029 -0.00027 -0.00059 -0.00020 0.00016 -0.00020 0.00000 0.00032 0.00114 -0.00146 -0.00056 -0.00081 0.00136 -0.00026 0.00057 0.00086 -0.00144 -0.00075 0.00074 0.00000 0.00118 -0.00012 -0.00106 0.00030 0.00101 -0.00131 -0.00032 0.00161 -0.00129 -0.00097 -0.00013 0.00110 0.00105 -0.00034 -0.00070 0.00004 0.00030 -0.00034 -0.00033 0.00111 -0.00078 -0.00006 0.00047 -0.00041 0.00008 0.00001 0.00012 0.00005 -0.00025 -0.00008 -0.00028 -0.00011 -0.00032 0.00041 -0.00029 0.00044 0.00034 0.00030 0.00024 -0.00049 0.00028 -0.00045 -0.00002 -0.00021 -0.00004 -0.00004 0.00003 0.00002 0.00006 0.00005 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00006 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00023 0.00020 0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00011 -0.00090 -0.00170 0.00171 0.00069 -0.00387 -0.00027 0.00007 -0.00021 0.00098 -0.00021 0.00075 0.00116 0.00005 -0.00038 -0.00033 -0.00072 -0.00027 -0.00102 -0.00021 0.00014 -0.00024 -0.00010 0.00021 0.00117 -0.00138 0.00009 -0.00109 0.00100 -0.00060 0.00059 0.00048 -0.00107 -0.00055 0.00025 0.00030 0.00083 -0.00004 -0.00079 0.00016 0.00156 -0.00171 -0.00036 0.00220 -0.00184 -0.00152 0.00046 0.00106 0.00088 -0.00090 0.00002 0.00016 -0.00007 -0.00009 -0.00033 0.00118 -0.00086 0.00011 0.00052 -0.00063 0.00007 -0.00001 0.00007 0.00000 -0.00026 -0.00008 -0.00026 -0.00008 -0.00025 0.00041 -0.00025 0.00041 0.00032 0.00029 0.00020 -0.00046 0.00024 -0.00043 -0.00002 -0.00022 -0.00002 -0.00005 0.00005 0.00003 0.00006 0.00007 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00006 -0.00003 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00024 0.00022 0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 2.38057 2.67281 2.68096 2.71529 2.66071 2.64824 1.92122 2.55205 2.71550 2.67556 2.75320 2.68836 2.71297 2.60645 2.06969 2.06372 2.66267 2.06496 2.65662 2.07164 2.68120 2.06959 2.06878 2.14738 2.24550 1.89030 2.01634 2.08791 2.17893 1.79649 2.03789 2.13067 2.11463 2.09434 2.06255 2.12630 1.95302 2.08932 2.24085 2.12485 2.06160 2.09673 2.07259 2.06222 2.14838 2.25588 2.25868 1.76862 2.07707 2.08393 2.12219 2.11070 2.07241 2.10008 2.11022 2.08028 2.09269 2.09121 2.09680 2.09518 -0.00001 3.14155 -3.14152 0.00004 3.14151 0.00001 -0.00014 3.14154 -0.00025 -3.14142 3.14141 0.00025 0.00021 -3.14143 -3.14145 -0.00029 0.00018 3.14135 -0.00003 3.14146 0.00000 3.14157 -3.14156 0.00001 -3.14157 0.00003 -0.00001 3.14159 0.00000 -3.14159 -3.14157 0.00003 -0.00001 -3.14159 3.14157 -0.00002 -0.00001 3.14157 -3.14150 0.00008 0.00000 -3.14157 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001240 0.000205 0.003309 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.440182e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 10 5 7 10 4 10 19 7 6 11 8 12 9 9 15 16 13 17 14 18 14 20 21 1.2598 1.4149 1.4196 1.436 1.4076 1.4034 1.0168 1.3505 1.4371 1.4153 1.457 1.4222 1.435 1.3792 1.0954 1.0923 1.4094 1.0929 1.4064 1.0964 1.4188 1.0953 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 7 4 4 10 3 2 2 6 5 5 8 2 2 4 6 6 9 7 7 8 1 1 2 5 5 13 6 6 14 11 11 14 12 12 13 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 10 10 10 19 19 7 6 11 11 8 12 12 4 9 9 9 15 15 8 16 16 2 3 3 13 17 17 14 18 18 14 20 20 13 21 21 123.024 128.5908 108.3852 115.5225 119.691 124.7866 102.9662 116.7285 122.0506 121.2209 120.0283 118.1609 121.8108 111.8524 119.7116 128.436 121.7363 118.0316 120.2321 118.7712 118.0301 123.1987 129.3394 129.3868 101.2738 118.957 119.452 121.5909 120.9248 118.7445 120.3308 120.9253 119.1231 119.9516 119.8112 120.1079 120.0809 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 10 10 5 5 10 10 5 5 7 7 10 19 4 4 19 19 3 3 2 2 11 11 2 2 6 6 5 5 12 12 5 5 8 8 2 2 4 4 6 6 15 15 5 5 17 17 6 6 18 18 11 11 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 4 4 10 10 10 10 7 7 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 6 11 6 11 4 9 4 9 1 3 1 3 7 7 1 2 1 2 2 9 8 12 8 12 13 17 13 17 9 15 9 15 14 18 14 18 8 16 8 16 7 16 7 16 14 20 14 20 13 21 13 21 12 21 12 -0.0045 179.998 -180.0001 0.0025 180.0102 0.0051 0.0066 180.0015 0.0001 -180.0134 180.004 -0.0095 -0.0065 -180.0068 -180.0035 0.0101 -0.0031 180.0105 -0.0003 180.0053 0.0014 180.0015 -180.0011 -0.0011 -180.0021 -0.0023 0.0006 180.0003 0.0011 -180.002 -179.999 -0.002 0.0013 -179.9994 180.0013 0.0006 -0.0024 179.9985 -180.0084 -0.0075 -0.0006 -180.0015 180.0025 0.0016 -0.0004 -179.9986 179.9999 0.0016 -0.0011 -180.0005 179.9996 0.0002 0.0006 -179.9999 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363546 0.000000 2.336626 2.203981 0.000000 3.453005 2.239469 1.364381 0.000000 3.086291 1.407479 3.594275 3.569644 0.000000 4.459337 2.404756 4.539266 4.107160 1.409384 0.000000 3.387976 1.360660 2.100846 1.297728 2.443857 2.815427 0.000000 5.125658 2.780037 4.490103 3.642992 2.488304 1.468862 2.423957 0.000000 4.738133 2.441792 3.546272 2.474124 2.862228 2.447939 1.473743 1.338883 0.000000 1.221723 1.382653 1.406481 2.283115 2.532397 3.743056 2.186262 4.136554 3.585771 0.000000 3.067497 2.467472 4.393722 4.704043 1.398023 2.426384 3.726118 3.768241 4.259858 3.069849 0.000000 5.476004 3.693725 5.878949 5.506007 2.431463 1.399456 4.214880 2.489829 3.712293 4.950991 2.797821 0.000000 4.418886 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-0.81104 0.00349 1.36349 -0.07068 1.42716 -1.92619 -0.21356 0.00105 -0.04091 0.95904 -1.45442 1.21413 0.01010 0.20874 0.33670 0.36287 0.22661 -0.82789 -0.96843 -0.12703 0.20902 0.55721 0.92953 -0.41400 -0.16078 -0.80085 -2.02692 0.97482 -2.16208 -0.77703 1.10655 0.17612 2.41226 -0.02458 0.65143 -1.50642 -1.96468 0.05248 -0.04951 0.00963 0.03742 -0.09147 0.08268 0.09675 -0.02828 0.06095 -0.02933 0.04221 -0.03705 -0.03753 0.00942 0.01127 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85928 0.96788 0.83554 1.29248 1.04235 1.08317 0.43175 0.19870 0.38824 1.15903 0.83106 0.82890 0.68060 1.00139 1.01423 1.14606 0.14759 0.06084 0.42137 1.15915 0.83111 0.83063 0.73278 1.00797 0.91610 1.18599 0.22680 0.07928 0.45829 1.15984 0.83014 0.89785 0.77394 1.05077 0.90469 0.93927 0.14153 0.01496 0.28358 1.17427 0.81387 0.76219 0.29507 0.80381 0.97531 0.83566 0.02165 -0.12162 0.19451 1.17428 0.81389 0.75512 0.41493 0.93854 0.90476 0.79689 -0.13505 -0.20055 0.21179 1.17421 0.81408 0.77556 0.25578 0.87874 0.88297 0.87061 0.06388 -0.01829 0.19541 1.17435 0.81401 0.75599 0.50781 0.94785 0.92429 0.76094 0.03341 0.11157 0.24608 1.17434 0.81409 0.75403 0.51632 0.94467 0.91853 0.77235 0.00873 0.15082 0.22535 1.17428 0.81429 0.78224 0.09953 0.83980 0.88996 0.84191 0.15428 0.08696 0.15578 1.17430 0.81404 0.75150 0.53802 0.93591 0.94822 0.76608 0.02909 0.15832 0.22803 1.17434 0.81403 0.75305 0.54389 0.92479 0.94815 0.76392 0.07109 0.16902 0.24285 1.17438 0.81410 0.75645 0.52975 0.92724 0.94545 0.75063 0.00345 0.08635 0.23877 1.17436 0.81411 0.75453 0.52400 0.95076 0.92174 0.75823 0.15925 -0.04105 0.23824 0.51855 0.22983 0.51452 0.22796 0.51073 0.18067 0.51892 0.23748 0.48648 0.16170 0.51859 0.23967 0.51979 0.24134 2.1317 -2.1950 0.0020 3.0598 -68.2578 -80.2819 -83.3304 -0.9130 -0.0010 0.0196 9.0322 -2.9918 -6.0404 -0.9130 -0.0010 0.0196 -2.8902 -40.2844 0.0003 29.7840 21.8664 -0.0477 -9.5727 2.9191 0.0382 0.0092 -1749.8359 -996.8204 -86.2432 -103.2222 0.0640 63.7357 0.1339 0.0060 -0.0401 -508.8924 -392.2746 -201.0693 0.0381 -0.0430 -5.2734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437748 0.000000 2.408442 2.195356 0.000000 3.595506 2.294813 1.407621 0.000000 3.119869 1.414867 3.589494 3.634049 0.000000 4.526464 2.428186 4.558109 4.174868 1.437092 0.000000 3.547408 1.419607 2.158276 1.350451 2.491269 2.836426 0.000000 5.212989 2.802593 4.525237 3.711118 2.506769 1.457039 2.422175 0.000000 4.847729 2.468603 3.574102 2.508474 2.902571 2.477789 1.435033 1.379246 0.000000 1.259803 1.435960 1.403439 2.377687 2.568732 3.812047 2.315852 4.218382 3.671910 0.000000 3.027090 2.475950 4.368508 4.766026 1.415328 2.485346 3.788501 3.810391 4.317892 3.062595 0.000000 5.516276 3.724413 5.905775 5.595173 2.452987 1.422222 4.258618 2.516007 3.777559 5.013342 2.842261 0.000000 4.381949 3.745767 5.752209 6.031663 2.433341 2.842603 4.924407 4.299462 5.147508 4.468978 1.409410 2.444298 0.000000 5.465717 4.237702 6.407336 6.384218 2.823851 2.460972 5.120097 3.802857 4.938698 5.282238 2.460602 1.406363 1.418751 0.000000 6.300853 3.897568 5.566805 4.640525 3.482903 2.196161 3.425099 1.095432 2.150291 5.313260 4.677575 2.732232 4.921178 4.133572 0.000000 5.719101 3.443833 4.090754 2.789388 3.993829 3.487701 2.173822 2.178318 1.092252 4.488932 5.409105 4.690319 6.222933 5.932074 2.529066 0.000000 2.285036 2.714824 4.143735 4.852860 2.172234 3.468720 4.131856 4.677820 4.949704 2.743969 1.092872 3.935037 2.189655 3.458834 5.624672 6.015821 0.000000 6.551995 4.598647 6.726224 6.235737 3.445276 2.173587 4.885852 2.731573 4.105973 5.958001 3.938623 1.096372 3.441619 2.176505 2.488979 4.844007 5.031371 0.000000 2.786411 3.187403 1.016812 2.105516 4.557123 5.571554 3.120912 5.519739 4.500153 2.152174 5.212989 6.908923 6.616731 7.357407 6.545175 4.893678 4.838482 7.741329 0.000000 4.799126 4.635286 6.492981 6.928773 3.424016 3.937906 5.900371 5.394754 6.217542 5.137389 2.165354 3.436095 1.095304 2.182713 6.000125 7.299063 2.515118 4.346818 7.281471 0.000000 6.475870 5.332476 7.500674 7.466394 3.918635 3.451591 6.187327 4.686329 5.908507 6.358880 3.449048 2.172824 2.183690 1.094804 4.832385 6.855121 4.362142 2.509208 8.446576 2.514343 0.000000 1.3128399 0.6412820 0.4308332 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4564 LenP2D= 16283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -623.689110897832 -623.515351198029 0.173759699803 -623.881240533985 -0.365889335956 -623.922763074553 -0.041522540568 -623.931206153900 -0.008443079347 -623.938053483641 -0.006847329741 -623.938757298672 -0.000703815031 -623.938790100722 -0.000032802051 -623.938796996920 -0.000006896198 -623.938718239538 0.000078757383 -623.938718310784 -0.000000071246 -623.938718476720 -0.000000165936 -623.938718584941 -0.000000108221 -623.938718607033 -0.000000022092 -623.938718608369 -0.000000001337 -623.938718608471 -0.000000000101 -623.938718608508 -0.000000000038 -623.938718608525 -0.000000000016 -623.938718609 18 6.220111909431e+02 -3.118068445910e+03 1.040037037755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38689202e-01 -8.63562124e-01 8.06062034e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.013596125 0.059655872 -0.000002153 0.017772855 0.010285748 0.000018617 0.007197372 0.009119972 0.000034585 -0.047600237 -0.028083067 -0.000003650 -0.001583784 0.008461488 0.000015763 -0.008059655 -0.027930433 -0.000021212 0.040666328 -0.084549051 0.000028972 0.030956545 0.009744807 -0.000006316 -0.040030677 0.015475340 0.000016202 -0.031121786 0.010751560 -0.000089654 -0.003742124 0.016379573 0.000027154 0.008970501 0.000212488 0.000008118 0.000851700 0.007339033 -0.000011805 0.014294502 -0.004933575 -0.000000935 0.005209636 -0.005044319 -0.000006773 -0.006708386 -0.003554833 0.000006113 -0.008063254 0.002403135 -0.000011791 -0.000084683 -0.006401520 -0.000005715 -0.000310863 0.005310876 0.000004533 0.001613685 0.005461415 0.000006994 0.006176197 -0.000104509 -0.000007046 0.084549051 0.018696649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.957811725420 -623.957882121020 -0.000070395600 -623.957863529302 0.000018591718 -623.957896938354 -0.000033409052 -623.957899559528 -0.000002621174 -623.957899640487 -0.000000080959 -623.957899692832 -0.000000052345 -623.957899697636 -0.000000004804 -623.957899697989 -0.000000000353 -623.957899698047 -0.000000000057 -623.957899698052 -0.000000000006 -623.957899698 11 6.210365381449e+02 -3.093972545116e+03 1.028626529976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85919 0.97334 0.85471 1.27747 1.01289 1.09113 0.43520 0.21803 0.40400 1.15917 0.83101 0.82552 0.73779 0.98657 0.98272 1.13032 0.16173 0.10582 0.43352 1.15921 0.83110 0.83200 0.74067 1.00450 0.90793 1.17098 0.22281 0.10338 0.45970 1.16005 0.82998 0.90886 0.81918 1.03392 0.84469 0.94271 0.16521 0.03123 0.30116 1.17434 0.81388 0.76214 0.34739 0.80083 0.96406 0.81810 0.02799 -0.12947 0.19730 1.17431 0.81393 0.75430 0.42947 0.92855 0.89759 0.79549 -0.13757 -0.21147 0.21711 1.17435 0.81409 0.77917 0.27625 0.85837 0.86710 0.85294 0.03210 -0.04935 0.20667 1.17439 0.81405 0.75530 0.53343 0.93287 0.92490 0.75085 0.04449 0.10658 0.24751 1.17434 0.81415 0.75250 0.52239 0.93314 0.92201 0.77678 0.00783 0.13094 0.23207 1.17440 0.81437 0.78316 0.12777 0.82372 0.86743 0.82501 0.14636 0.05881 0.16242 1.17433 0.81406 0.75127 0.55716 0.93099 0.93786 0.76235 0.02470 0.14716 0.23192 1.17438 0.81405 0.75289 0.55836 0.91354 0.94191 0.75799 0.07197 0.16193 0.24738 1.17442 0.81412 0.75630 0.54974 0.92005 0.93724 0.74178 0.00692 0.08304 0.24208 1.17440 0.81416 0.75369 0.53711 0.94315 0.90946 0.75741 0.15176 -0.03306 0.24329 0.51366 0.23967 0.50922 0.23661 0.50478 0.18400 0.51515 0.24862 0.48612 0.16358 0.51463 0.24904 0.51524 0.25050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C H H H H H H H -0.258470 -0.354172 -0.432285 -0.036993 0.223427 0.338275 0.188309 -0.284374 -0.266153 0.216532 -0.331800 -0.394398 -0.225699 -0.251379 0.246668 0.254170 0.311220 0.236227 0.350309 0.236327 0.234259 0.00000 8.49581721e-01 -9.30303067e-01 -4.00968758e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1594 -2.3646 -0.0010 3.2023 -68.8017 -79.9500 -84.1441 -1.1862 0.0004 0.0003 8.8303 -2.3181 -6.5122 -1.1862 0.0004 0.0003 1.8760 -43.6248 0.0044 28.4824 23.6030 -0.0016 -9.4336 2.9847 -0.0152 0.0130 -1791.8691 -1044.3779 -87.8662 -110.8017 0.0174 64.9045 -0.1153 0.0317 -0.1432 -514.5395 -399.4159 -210.2228 -0.0385 0.0322 -5.8475 0 -623.9578997 8.316E-9 4.516E-4 6.5650813,-1.723436,-4.8416453,-0.8818898,0.0003123,0.0002223 C01 [X(C10H7N3O1)] 0.8495817 -0.9303031 -0.000401 @ 0.000055338 -0.000322091 0.000008304 0.000647045 -0.001019736 0.000007261 0.000904021 0.001187632 0.000012059 0.000313919 -0.000429737 -0.000001325 -0.000803670 -0.000557162 0.000008347 -0.000025471 0.000408880 -0.000000132 -0.000139117 0.001789523 -0.000006207 0.000075245 -0.000035632 -0.000002657 -0.000097090 -0.000533561 0.000001969 -0.001664327 -0.000403738 -0.000032133 0.000592080 0.000047471 -0.000001554 0.000362410 0.000196861 0.000000549 -0.000307955 0.000383802 0.000001767 -0.000109336 -0.000421158 -0.000001769 -0.000231780 0.000003529 0.000001539 0.000283792 -0.000030495 -0.000000503 0.000062252 -0.000078009 0.000000903 -0.000004274 0.000094239 0.000000127 0.000039060 -0.000216304 0.000004305 0.000080509 -0.000140164 -0.000001117 -0.000032650 0.000075851 0.000000268 178.12649999999996 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000170518 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23192.inp" -scrdir="/scratch/" chk=000170518-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 000170518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001764 0.000451 0.004003 0.001137 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -1.060212e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.3516025747 154 364 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437748 0.000000 2.408442 2.195356 0.000000 3.595506 2.294812 1.407620 0.000000 3.119869 1.414867 3.589494 3.634048 0.000000 4.526464 2.428186 4.558109 4.174867 1.437092 0.000000 3.547408 1.419607 2.158277 1.350451 2.491268 2.836425 0.000000 5.212989 2.802592 4.525237 3.711117 2.506768 1.457038 2.422175 0.000000 4.847729 2.468603 3.574102 2.508474 2.902570 2.477789 1.435032 1.379247 0.000000 1.259802 1.435961 1.403440 2.377687 2.568732 3.812047 2.315852 4.218383 3.671910 0.000000 3.027091 2.475950 4.368508 4.766026 1.415328 2.485346 3.788501 3.810391 4.317892 3.062596 0.000000 5.516276 3.724413 5.905775 5.595173 2.452988 1.422223 4.258618 2.516007 3.777559 5.013343 2.842260 0.000000 4.381950 3.745767 5.752210 6.031663 2.433342 2.842604 4.924407 4.299462 5.147509 4.468979 1.409410 2.444298 0.000000 5.465717 4.237702 6.407336 6.384217 2.823851 2.460972 5.120096 3.802856 4.938698 5.282238 2.460602 1.406362 1.418751 0.000000 6.300853 3.897568 5.566805 4.640525 3.482904 2.196162 3.425099 1.095433 2.150291 5.313261 4.677575 2.732233 4.921178 4.133573 0.000000 5.719101 3.443833 4.090754 2.789388 3.993828 3.487700 2.173822 2.178318 1.092252 4.488932 5.409104 4.690319 6.222933 5.932074 2.529065 0.000000 2.285036 2.714824 4.143736 4.852860 2.172235 3.468719 4.131856 4.677820 4.949705 2.743969 1.092873 3.935037 2.189655 3.458834 5.624673 6.015821 0.000000 6.551996 4.598647 6.726225 6.235737 3.445276 2.173588 4.885852 2.731573 4.105974 5.958002 3.938622 1.096372 3.441619 2.176505 2.488980 4.844008 5.031371 0.000000 2.786410 3.187403 1.016811 2.105516 4.557122 5.571553 3.120912 5.519739 4.500153 2.152173 5.212989 6.908923 6.616731 7.357406 6.545175 4.893678 4.838482 7.741329 0.000000 4.799126 4.635286 6.492982 6.928772 3.424016 3.937906 5.900371 5.394754 6.217542 5.137389 2.165354 3.436094 1.095303 2.182712 6.000125 7.299063 2.515117 4.346817 7.281470 0.000000 6.475870 5.332476 7.500674 7.466394 3.918635 3.451591 6.187327 4.686328 5.908507 6.358880 3.449047 2.172823 2.183690 1.094804 4.832385 6.855121 4.362142 2.509207 8.446575 2.514342 0.000000 C10H7N3O 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 0 178.12649999999996 AuxInfo=1/0/N:14,13,12,11,8,9,6,5,7,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2s4;s6;s7s8;s1s2s3;s5;s6;s11;s12s13;s8;s9;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3128400 0.6412820 0.4308332 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= 4851 NPrTT= 25515 LenC2= 4564 LenP2D= 16283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -623.713684445398 -623.432465820922 0.281218624476 -623.800853551762 -0.368387730839 -623.940177973460 -0.139324421698 -623.940773183280 -0.000595209820 -623.956707043586 -0.015933860306 -623.957745723063 -0.001038679478 -623.957874511309 -0.000128788246 -623.957907255565 -0.000032744256 -623.957909057179 -0.000001801615 -623.957910797603 -0.000001740424 -623.957910879719 -0.000000082116 -623.957910969382 -0.000000089663 -623.957911012018 -0.000000042636 -623.957911018349 -0.000000006331 -623.957911019079 -0.000000000730 -623.957911019103 -0.000000000024 -623.957911019119 -0.000000000016 -623.957911019 18 6.210365260088e+02 -3.093972598242e+03 1.028626558639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.71D-15 1.52D-09 XBig12= 8.02D+02 2.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.71D-15 1.52D-09 XBig12= 2.63D+02 4.05D+00. 63 vectors produced by pass 2 Test12= 7.71D-15 1.52D-09 XBig12= 2.04D+00 1.73D-01. 63 vectors produced by pass 3 Test12= 7.71D-15 1.52D-09 XBig12= 1.88D-03 5.00D-03. 56 vectors produced by pass 4 Test12= 7.71D-15 1.52D-09 XBig12= 4.01D-07 6.21D-05. 13 vectors produced by pass 5 Test12= 7.71D-15 1.52D-09 XBig12= 2.45D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.52D-09 XBig12= 2.84D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.819 -6.795 147.568 -0.001 0.000 49.801 478.946 -26.525 332.940 -0.005 0.000 74.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.900S Wed Sep 6 10:54:01 2017 -18.74944 -14.08272 -14.07584 -14.04547 -10.04143 -9.99129 -9.97698 -9.94131 -9.93780 -9.93733 -9.92532 -9.92350 -9.92103 -9.91831 -1.01264 -0.94431 -0.89141 -0.79571 -0.78385 -0.74532 -0.70419 -0.68895 -0.63175 -0.60122 -0.58901 -0.55192 -0.51245 -0.50626 -0.47863 -0.46344 -0.44760 -0.42953 -0.42433 -0.40270 -0.38988 -0.37617 -0.36842 -0.36370 -0.33544 -0.33415 -0.32315 -0.31126 -0.28909 -0.27969 -0.24944 -0.23020 -0.22728 -0.18902 -0.09414 -0.05840 -0.03670 -0.00175 0.03178 0.04958 0.07924 0.08741 0.10047 0.10849 0.11613 0.12195 0.13256 0.13851 0.16200 0.16436 0.17148 0.17983 0.20758 0.21293 0.22507 0.22760 0.23053 0.25213 0.26658 0.27079 0.27567 0.28207 0.29095 0.30801 0.32322 0.33085 0.33444 0.34036 0.34439 0.36078 0.36580 0.36598 0.37415 0.38410 0.38888 0.39450 0.41059 0.41443 0.42724 0.44374 0.45686 0.45990 0.47375 0.48711 0.50371 0.52191 0.53180 0.53854 0.56528 0.58872 0.58963 0.59060 0.61172 0.63230 0.65911 0.68149 0.70130 0.70678 0.73969 0.76483 0.77830 0.78188 0.82114 0.83983 0.86320 0.89893 0.93221 0.94841 0.95529 0.96145 0.99061 1.02124 1.04489 1.07050 1.11458 1.14970 1.16171 1.22125 1.23131 1.28636 1.32373 1.38996 1.42227 1.44823 1.47646 1.69381 22.24554 22.40187 22.43668 22.52244 22.56289 22.56827 22.66359 22.66777 22.72052 22.76131 31.40850 31.48517 31.51821 41.54573 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 O N N N C C C C C C C C C C H H H H H H H -0.258461 -0.354204 -0.432274 -0.036987 0.223501 0.338252 0.188315 -0.284376 -0.266145 0.216505 -0.331830 -0.394394 -0.225696 -0.251387 0.246671 0.254166 0.311217 0.236231 0.350308 0.236326 0.234262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C C C C C C -0.258461 -0.354204 -0.081966 -0.036987 0.223501 0.338252 0.188315 -0.037704 -0.011979 0.216505 -0.020613 -0.158163 0.010629 -0.017125 0.00000 8.68770165e-01 9.12385315e-01 1.27463966e-04 1.99818570e+02 -6.79476581e+00 1.47567930e+02 -7.17637441e-04 -2.91144124e-04 4.98013964e+01 -5.3703 -0.0002 0.0005 0.0007 5.9951 8.4071 102.1601 113.7426 209.0778 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 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 102.1444 113.7415 209.0776 217.9346 266.1247 341.5985 360.4213 422.1926 429.6012 501.3405 512.0888 555.2318 557.4343 597.4417 604.1498 666.9769 683.4928 705.0792 711.7924 765.7875 769.4272 774.4504 823.3654 854.5991 889.8420 961.8648 977.1958 989.2938 998.9300 1022.8495 1036.2406 1049.8305 1123.4911 1142.8390 1176.4633 1178.8518 1234.7864 1286.5341 1315.3246 1347.9918 1354.6965 1391.0154 1409.9037 1440.6266 1475.9777 1538.7477 1560.9775 1616.3534 1621.9723 1679.3257 3129.7273 3143.4169 3146.4899 3164.5826 3179.4172 3190.0635 3633.1336 6.9616 4.6977 4.6535 7.6954 4.9522 6.5534 6.4224 3.5091 7.8413 6.7893 3.6739 3.3949 5.6792 6.3655 1.1994 4.6955 6.3167 5.8011 7.3521 1.2781 4.3930 8.5583 1.4747 4.9463 1.4523 1.3343 1.3410 7.8053 1.3198 4.3182 2.7810 3.7031 1.7744 1.3282 4.6629 1.1061 1.8119 1.6112 2.9553 1.7042 2.7735 7.9368 2.7125 2.8808 2.8266 5.5468 6.3794 6.5197 7.5392 9.2167 1.0875 1.0904 1.0899 1.0969 1.0975 1.0968 1.0823 0.0428 0.0358 0.1199 0.2153 0.2066 0.4506 0.4915 0.3685 0.8526 1.0054 0.5676 0.6166 1.0397 1.3387 0.2579 1.2307 1.7386 1.6992 2.1947 0.4416 1.5323 3.0243 0.5890 2.1284 0.6775 0.7273 0.7544 4.5008 0.7760 2.6618 1.7594 2.4046 1.3196 1.0221 3.8024 0.9057 1.6276 1.5713 3.0124 1.8245 2.9990 9.0481 3.1769 3.5226 3.6281 7.7380 9.1584 10.0357 11.6859 15.3143 6.2760 6.3478 6.3575 6.4719 6.5366 6.5763 8.4172 1.8191 0.2487 1.7751 2.3762 2.2367 2.2628 0.3714 6.1757 3.1008 0.6947 7.2988 11.4247 14.9684 3.1408 140.7029 0.5930 0.4845 0.0565 0.6893 39.4144 13.9412 14.4637 91.9770 6.2140 0.4145 4.7601 2.4489 7.1708 1.4674 10.7879 9.4664 28.6652 17.1213 1.5205 28.1992 2.0683 18.1746 6.5593 10.6668 6.8127 41.3713 0.5421 19.8438 47.2381 9.8620 4.7620 27.5918 28.0966 7.4895 416.0812 2.4858 11.3394 11.1212 18.1684 11.3801 3.6699 125.9835 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.38 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.27 0.00 0.00 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