Gaussian 09 GINC-KIMIK2075 CBGUSER 000191396 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.13589999999994 0 1 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6710.inp" -scrdir="/scratch/" chk=000191396.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 000191396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 1 2 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 10 11 13 13 14 14 15 16 10 15 3 8 9 4 11 9 16 12 16 12 23 24 10 17 18 11 13 12 14 19 15 20 21 22 1.4084 1.397 1.3929 1.4773 1.3994 1.2828 1.41 1.3703 1.3609 1.3811 1.3716 1.3665 1.0088 1.0094 1.4838 1.1246 1.1213 1.446 1.3716 1.4268 1.4419 1.0751 1.3708 1.0732 1.0673 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 3 3 8 2 3 9 12 12 12 23 2 2 2 10 10 17 2 2 5 1 1 8 4 4 9 6 6 7 10 10 14 13 13 15 1 1 14 5 5 6 1 2 2 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 8 9 9 4 11 16 16 23 24 24 10 17 18 17 18 18 5 11 11 8 13 13 9 12 12 7 11 11 14 19 19 15 20 20 14 21 21 6 22 22 105.4975 123.217 108.5773 128.0034 111.1312 108.8201 113.2895 118.981 120.6274 120.7602 118.6086 111.2512 108.4513 108.6753 110.412 110.2482 107.7049 131.6558 103.853 124.4682 113.9483 110.343 135.7083 107.6081 135.2943 117.0969 118.7558 118.5161 122.7278 106.6793 127.611 125.7082 106.8585 125.1111 128.0305 110.6208 113.0699 136.3094 127.6441 116.7333 115.6226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 15 15 10 10 8 9 3 3 3 9 9 9 3 3 8 8 2 3 3 16 16 9 9 16 16 12 12 23 23 24 24 2 2 17 17 18 18 2 2 5 5 1 1 8 8 4 4 9 9 10 10 19 19 13 13 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 15 15 3 3 8 8 8 8 8 8 9 9 9 9 4 11 11 9 9 16 16 12 12 16 16 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 8 13 14 21 4 4 10 17 18 10 17 18 5 11 5 11 11 9 12 2 11 6 22 7 11 5 22 6 11 6 11 1 13 1 13 1 13 4 12 4 12 14 19 14 19 6 7 6 7 15 20 15 20 1 21 1 21 -179.5814 0.2383 -0.305 179.6666 176.2646 1.0624 -75.5972 162.7849 45.9651 98.6283 -22.9896 -139.8094 -179.1977 -0.9294 5.8969 -175.8348 -0.6956 0.0845 179.7543 178.6726 0.712 -0.2099 179.7706 -179.6433 0.1596 -0.219 179.8004 -179.6315 0.5743 -0.3414 179.8644 -117.2802 62.9618 3.1884 -176.5696 122.0788 -57.6791 0.534 -179.2051 178.9647 -0.7744 -0.0883 179.4817 179.6757 -0.7543 -179.3576 0.437 0.2888 -179.9166 -0.1006 179.8445 -179.681 0.264 0.2555 -179.7068 -179.6875 0.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5722 LenP2D= 19529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.98D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00155 0.01167 0.01626 0.01656 0.01676 0.01856 0.01874 0.01956 0.02102 0.02132 0.02135 0.02181 0.02225 0.02314 0.03732 0.04944 0.04996 0.05495 0.05976 0.06630 0.10172 0.12655 0.14907 0.15595 0.15952 0.15997 0.16023 0.16041 0.21663 0.22173 0.22594 0.23114 0.23828 0.24701 0.25011 0.25216 0.26086 0.29401 0.30976 0.31628 0.32169 0.33270 0.33424 0.35813 0.36450 0.36780 0.37209 0.39235 0.39631 0.40109 0.41059 0.41878 0.43665 0.44620 0.46079 0.46284 0.46612 0.47839 0.48115 0.48779 0.50953 0.51602 0.52718 0.54332 0.59942 RFO step: Lambda=-3.93670910D-08. 1 2 3 0.00248270 0.00000231 0.00000000 0.00000140 0.00000003 0.00000003 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.67184 2.65515 2.69371 2.79276 2.60745 2.54717 2.64630 2.58351 2.58082 2.59470 2.59303 2.58070 1.92391 1.92481 2.82755 2.08731 2.08277 2.68738 2.61764 2.70284 2.73751 2.05643 2.61603 2.05598 2.05268 2.06742 1.86026 2.11243 1.92389 2.24677 1.87915 1.88340 1.94476 2.06768 2.10102 2.07264 2.10952 1.99050 1.84710 1.88330 1.93168 1.90618 1.90249 2.26076 1.81892 2.20341 2.03842 1.90890 2.33587 1.91941 2.32477 2.03898 2.07689 2.06792 2.13837 1.87210 2.19570 2.21524 1.86409 2.21500 2.20410 1.91943 2.01800 2.34575 2.24359 2.02546 2.01414 3.13940 -0.00192 0.00325 3.14085 3.12498 -0.00270 -1.22873 2.92690 0.89234 1.89611 -0.23144 -2.26600 -3.12366 0.00340 0.03322 -3.12290 0.00073 0.00141 3.13464 3.13131 0.00718 0.00090 -3.14106 -3.13745 0.00229 -0.00554 3.13641 -3.14051 0.00301 -0.00091 -3.14057 -1.42597 1.71527 0.65428 -2.48767 2.74885 -0.39310 -0.00297 -3.13772 3.12473 -0.01002 -0.00005 3.12384 -3.14131 -0.01741 -3.12822 0.01145 0.00455 -3.13896 0.00203 3.14122 -3.12161 0.01758 -0.00328 -3.13983 3.14070 0.00415 -0.00002 0.00000 -0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 0.00005 0.00003 0.00000 -0.00006 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00013 -0.00001 0.00014 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 0.00011 -0.00021 0.00001 0.00015 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00009 0.00014 -0.00012 -0.00011 -0.00007 0.00003 -0.00150 -0.00154 -0.00152 -0.00163 -0.00166 -0.00164 -0.00001 0.00000 0.00010 0.00011 -0.00004 0.00004 0.00003 -0.00003 -0.00005 0.00010 -0.00010 0.00005 0.00003 -0.00009 0.00011 -0.00005 -0.00002 -0.00001 0.00002 -0.00184 -0.00215 -0.00175 -0.00206 -0.00163 -0.00193 -0.00002 -0.00002 -0.00001 -0.00001 -0.00010 0.00005 0.00019 0.00034 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00013 -0.00019 0.00006 0.00004 0.00012 0.00010 -0.00001 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00005 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00005 0.00005 -0.00003 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00012 0.00014 -0.00003 0.00008 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00045 0.00016 0.00022 -0.00028 0.00018 -0.00111 -0.00124 -0.00122 -0.00167 -0.00179 -0.00177 -0.00006 -0.00025 0.00044 0.00026 -0.00003 -0.00012 0.00001 -0.00011 0.00011 -0.00006 -0.00014 -0.00013 0.00011 -0.00005 0.00003 0.00012 -0.00012 0.00009 -0.00015 0.00070 0.00125 0.00086 0.00140 0.00083 0.00137 0.00023 0.00012 0.00005 -0.00005 0.00056 0.00040 0.00004 -0.00012 -0.00020 0.00004 -0.00006 0.00018 -0.00045 -0.00039 -0.00029 -0.00023 0.00017 0.00010 0.00012 0.00004 0.00006 -0.00007 -0.00001 -0.00002 0.00001 -0.00008 0.00006 -0.00002 -0.00005 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00008 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00003 0.00020 0.00006 -0.00002 0.00004 -0.00003 -0.00004 0.00007 -0.00003 -0.00021 0.00025 -0.00024 0.00009 0.00015 -0.00004 0.00004 0.00001 -0.00005 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00005 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00004 -0.00013 -0.00031 0.00004 0.00011 -0.00035 0.00021 -0.00262 -0.00277 -0.00273 -0.00329 -0.00345 -0.00341 -0.00008 -0.00025 0.00054 0.00037 -0.00007 -0.00008 0.00004 -0.00014 0.00006 0.00004 -0.00024 -0.00007 0.00013 -0.00014 0.00014 0.00008 -0.00014 0.00008 -0.00014 -0.00113 -0.00090 -0.00090 -0.00066 -0.00080 -0.00056 0.00020 0.00010 0.00004 -0.00006 0.00045 0.00045 0.00023 0.00022 -0.00018 0.00004 -0.00005 0.00017 -0.00042 -0.00042 -0.00042 -0.00042 0.00024 0.00014 0.00024 0.00014 2.67190 2.65509 2.69370 2.79274 2.60746 2.54709 2.64636 2.58349 2.58076 2.59467 2.59308 2.58071 1.92392 1.92480 2.82762 2.08728 2.08279 2.68739 2.61763 2.70284 2.73754 2.05644 2.61601 2.05597 2.05268 2.06742 1.86026 2.11225 1.92385 2.24697 1.87922 1.88338 1.94480 2.06765 2.10098 2.07272 2.10948 1.99029 1.84734 1.88306 1.93177 1.90633 1.90244 2.26080 1.81893 2.20335 2.03846 1.90888 2.33584 1.91939 2.32476 2.03900 2.07694 2.06793 2.13832 1.87210 2.19573 2.21520 1.86407 2.21497 2.20414 1.91946 2.01804 2.34569 2.24360 2.02549 2.01410 3.13928 -0.00222 0.00329 3.14096 3.12463 -0.00248 -1.23135 2.92413 0.88961 1.89282 -0.23489 -2.26941 -3.12374 0.00315 0.03376 -3.12253 0.00065 0.00133 3.13468 3.13117 0.00724 0.00094 -3.14130 -3.13752 0.00242 -0.00568 3.13655 -3.14043 0.00287 -0.00083 -3.14071 -1.42710 1.71437 0.65339 -2.48832 2.74805 -0.39366 -0.00276 -3.13762 3.12477 -0.01008 0.00040 3.12429 -3.14108 -0.01719 -3.12840 0.01149 0.00451 -3.13879 0.00161 3.14080 -3.12203 0.01716 -0.00305 -3.13969 3.14093 0.00429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.008904 0.002483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.292029e-08 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 R26 1 1 2 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 10 11 13 13 14 14 15 16 10 15 3 8 9 4 11 9 16 12 16 12 23 24 10 17 18 11 13 12 14 19 15 20 21 22 1.4139 1.405 1.4254 1.4779 1.3798 1.3479 1.4004 1.3671 1.3657 1.3731 1.3722 1.3656 1.0181 1.0186 1.4963 1.1046 1.1022 1.4221 1.3852 1.4303 1.4486 1.0882 1.3843 1.088 1.0862 1.094 -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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 3 3 8 2 3 9 12 12 12 23 2 2 2 10 10 17 2 2 5 1 1 8 4 4 9 6 6 7 10 10 14 13 13 15 1 1 14 5 5 6 1 2 2 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 8 9 9 4 11 16 16 23 24 24 10 17 18 17 18 18 5 11 11 8 13 13 9 12 12 7 11 11 14 19 19 15 20 20 14 21 21 6 22 22 106.5851 121.0331 110.2305 128.7307 107.6676 107.911 111.4267 118.4693 120.3798 118.7537 120.8664 114.0472 105.8309 107.9051 110.6773 109.2161 109.0044 129.532 104.2164 126.2459 116.7927 109.3718 133.8355 109.9741 133.1997 116.8247 118.9973 118.4829 122.5198 107.2635 125.8041 126.9237 106.8043 126.91 126.2855 109.975 115.623 134.4015 128.5482 116.0503 115.4016 -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 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 15 15 10 10 8 9 3 3 3 9 9 9 3 3 8 8 2 3 3 16 16 9 9 16 16 12 12 23 23 24 24 2 2 17 17 18 18 2 2 5 5 1 1 8 8 4 4 9 9 10 10 19 19 13 13 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 15 15 3 3 8 8 8 8 8 8 9 9 9 9 4 11 11 9 9 16 16 12 12 16 16 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 8 13 14 21 4 4 10 17 18 10 17 18 5 11 5 11 11 9 12 2 11 6 22 7 11 5 22 6 11 6 11 1 13 1 13 1 13 4 12 4 12 14 19 14 19 6 7 6 7 15 20 15 20 1 21 1 179.8746 -0.1098 0.1864 179.9573 179.0479 -0.1544 -70.4011 167.6992 51.1274 108.6394 -13.2603 -129.8321 -178.9728 0.1949 1.9034 -178.9289 0.0416 0.0809 179.6015 179.4107 0.4111 0.0517 -179.9693 -179.7626 0.1312 -0.3177 179.7032 -179.938 0.1727 -0.0523 -179.9416 -81.7019 98.2777 37.4877 -142.5327 157.4975 -22.523 -0.17 -179.7784 179.034 -0.5743 -0.0031 178.9831 -179.9837 -0.9976 -179.2341 0.6558 0.261 -179.8492 0.1165 179.9785 -178.855 1.0071 -0.1881 -179.8989 179.9488 -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|-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 0 208.13589999999994 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448187 0.000000 4.433556 1.392882 0.000000 5.372683 2.207704 1.282791 0.000000 4.220839 2.526858 3.616441 3.623676 0.000000 6.390714 4.114289 4.540606 3.794949 2.452219 0.000000 7.540380 4.690911 4.377266 3.171695 4.240322 2.364499 0.000000 2.425269 1.477262 2.525239 3.606995 3.224721 5.302643 6.142567 0.000000 4.085821 1.399373 2.267225 2.304936 1.370304 2.745819 3.730281 2.585765 0.000000 1.408421 2.443973 3.191646 4.259358 4.019883 6.025220 6.804845 1.483813 3.444009 0.000000 5.263764 2.240140 2.191057 1.410025 2.492301 2.413471 2.451827 3.692683 1.446024 4.438880 0.000000 6.331936 3.580541 3.601794 2.623674 2.874928 1.381131 1.366530 4.972552 2.450777 5.687244 1.426804 0.000000 2.282145 3.258902 3.494292 4.527227 5.085045 6.795154 7.216402 2.645127 4.317141 1.371630 4.997453 6.267885 0.000000 2.275902 4.452093 4.832830 5.760309 5.832461 7.581168 8.179283 3.735281 5.305332 2.257352 6.065244 7.208730 1.441874 0.000000 1.397015 4.498729 5.240361 6.148657 5.369170 7.337847 8.324658 3.603576 5.158728 2.233107 6.166344 7.212168 2.259340 1.370831 0.000000 5.446471 3.650439 4.475791 4.102787 1.360887 1.371605 3.613372 4.548406 2.281307 5.285697 2.727397 2.371610 6.245663 6.940606 6.493778 0.000000 2.459658 2.120965 3.407481 4.317477 2.874350 5.214279 6.447109 1.124553 2.729471 2.151801 4.071774 5.168530 3.494389 4.322288 3.829956 4.229797 0.000000 3.189479 2.121401 2.742625 3.945681 4.121847 6.092966 6.722962 1.121275 3.378229 2.147225 4.300107 5.642498 3.014980 4.218691 4.254661 5.416260 1.813508 0.000000 3.324988 3.421578 3.217351 4.229950 5.560852 7.027818 7.098419 3.095374 4.575384 2.199323 4.983857 6.301577 1.075068 2.245939 3.295333 6.659581 4.116471 3.224371 0.000000 3.317441 5.372066 5.578343 6.444844 6.794682 8.396462 8.834607 4.747963 6.219106 3.289454 6.846432 7.960867 2.238487 1.073207 2.200837 7.840864 5.386607 5.158679 2.686622 0.000000 2.063833 5.380029 6.219618 7.075826 5.894593 7.879099 9.046301 4.464255 5.891636 3.205426 6.961940 7.903045 3.322630 2.265895 1.067329 6.950382 4.487135 5.146225 4.344774 2.805862 0.000000 5.925056 4.595201 5.529717 5.206827 2.104054 2.101009 4.464629 5.300497 3.286814 5.989441 3.832119 3.347446 7.021446 7.579591 6.966968 1.105318 4.794884 6.190351 7.538578 8.490111 7.278339 0.000000 7.778067 4.801210 4.193935 2.914769 4.858046 3.286066 1.008806 6.276560 4.095348 6.897433 2.672618 2.071164 7.155643 8.189137 8.495070 4.436565 6.736092 6.746976 6.888827 8.776987 9.291670 5.364734 0.000000 8.321775 5.596730 5.370008 4.178402 4.809254 2.570272 1.009413 7.022158 4.523643 7.679300 3.364537 2.072991 8.122888 9.020105 9.101306 3.934309 7.238760 7.642032 8.047412 9.668109 9.762302 4.594842 1.735448 0.000000 1.1974814 0.3077389 0.2767450 -14.01370 -14.00929 -10.01529 -9.99437 -9.97641 -9.97292 -9.96530 -9.95504 -9.95309 -9.91258 -9.91180 -1.04205 -1.02846 -0.92192 -0.88419 -0.86018 -0.80654 -0.74793 -0.74218 -0.72850 -0.65639 -0.63810 -0.61627 -0.56512 -0.55453 -0.53415 -0.52544 -0.50761 -0.49322 -0.48110 -0.46848 -0.44500 -0.42476 -0.41226 -0.40325 -0.39879 -0.38701 -0.37455 -0.37125 -0.35561 -0.33716 -0.33176 -0.30268 -0.27713 -0.26459 -0.25965 -0.25570 -0.22782 -0.21903 -0.21317 -0.21040 -0.08656 -0.05525 -0.04209 -0.02504 0.01426 0.05099 0.06777 0.07794 0.08380 0.08728 0.09914 0.10748 0.11853 0.12163 0.13066 0.13968 0.14541 0.15471 0.15654 0.17079 0.18080 0.20210 0.20933 0.22470 0.22953 0.23640 0.24700 0.25557 0.26309 0.26956 0.27434 0.28640 0.29436 0.29905 0.30707 0.31694 0.32233 0.32890 0.33869 0.34210 0.34964 0.35587 0.36586 0.37354 0.38635 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-0.19201 -0.46019 -0.62305 -0.55816 -0.49968 -0.17997 -0.26860 0.34543 0.38463 -0.18641 -0.20838 -0.14793 -0.48365 0.03995 -0.09284 0.04239 0.06297 0.04929 -0.03544 -0.02471 -0.03145 0.02077 0.21532 0.32867 0.08924 -0.13688 0.16281 -0.31158 -0.03376 0.24077 0.25125 0.03952 -0.31924 0.08445 0.02778 0.03832 -0.01327 0.02004 -0.07059 0.19520 -0.08579 -0.10936 -0.08013 -0.15588 -0.18693 0.02901 0.35003 0.12993 -0.02206 0.01456 -0.79095 0.47274 0.49297 -0.61068 -0.46137 -1.44117 0.41079 -0.23708 1.25447 0.93335 0.02490 0.17129 -0.34081 0.35967 -1.29122 0.40312 0.69648 0.15621 0.10421 -0.46623 0.01863 -0.34202 -0.53134 0.07303 -0.11732 0.05318 -0.19154 0.05981 0.12776 0.33378 -0.33978 -0.14753 -0.30112 0.05476 -0.02409 -0.00262 0.01005 -0.03951 -0.05717 0.02156 0.01512 -0.02362 0.00389 -0.01516 -0.02115 0.01089 0.00078 -0.00946 0.01557 0.00236 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85924 0.96244 0.88581 1.11648 1.14235 1.15964 0.31168 0.30734 0.34725 1.15934 0.83081 0.84287 0.71285 1.00408 0.93566 1.09878 0.16461 0.06336 0.34922 1.16021 0.82977 0.93130 0.83275 0.96767 0.95239 0.86997 0.11416 0.16207 0.21115 1.15995 0.83000 0.90948 0.78044 0.89382 1.06996 0.90703 0.04659 0.23096 0.24717 1.15974 0.83036 0.88619 0.73341 1.02267 0.96674 0.94259 0.12969 0.04627 0.29643 1.15973 0.83039 0.88451 0.73334 1.07874 0.94045 0.91470 0.25485 0.01737 0.25670 1.15904 0.83135 0.82248 0.73227 1.01185 1.01019 1.14126 0.24276 0.20361 0.44704 1.17424 0.81423 0.72927 0.72297 0.77184 0.98942 0.90494 0.05208 0.22310 0.12631 1.17430 0.81416 0.76889 0.26155 0.85481 0.89162 0.83650 0.06172 0.00603 0.19145 1.17440 0.81407 0.77082 0.29299 0.87844 0.75147 0.91630 0.02936 -0.02734 0.01845 1.17422 0.81402 0.75733 0.40104 0.91404 0.84208 0.88385 0.03004 0.11504 0.21909 1.17443 0.81415 0.78018 0.22110 0.87241 0.88094 0.78927 0.10619 0.01097 0.13287 1.17431 0.81420 0.75057 0.52189 0.84663 0.94849 0.85518 0.14348 0.22212 0.11753 1.17434 0.81424 0.75609 0.46611 0.86656 0.88787 0.88866 0.18367 0.00870 0.21557 1.17443 0.81415 0.77528 0.44642 0.80453 0.98058 0.77542 0.14759 0.13551 0.12683 1.17450 0.81424 0.78479 0.47534 0.82593 0.95230 0.76586 0.19784 0.13868 0.20366 0.49309 0.23840 0.50017 0.24186 0.51431 0.19954 0.51639 0.22040 0.51905 0.21336 0.50936 0.24645 0.49182 0.16258 0.48982 0.17186 0.1239 0.6452 1.0403 1.2304 -71.7040 -97.6937 -86.7357 5.0523 2.8833 0.7112 13.6738 -12.3159 -1.3579 5.0523 2.8833 0.7112 42.5259 -23.0318 -7.7187 -10.4781 27.9698 59.4550 -4.5624 9.3818 4.9667 13.4563 -3449.8304 -851.6305 -410.7291 280.0937 79.5891 31.1562 -25.6633 30.3759 -34.9813 -748.5360 -632.4827 -208.3051 35.5712 -13.2411 19.9894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.13589999999994 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226033 0.000000 4.106248 1.425449 0.000000 5.015414 2.239421 1.347905 0.000000 4.087231 2.484814 3.639299 3.631412 0.000000 6.112177 4.080353 4.571278 3.771796 2.466508 0.000000 7.127875 4.662282 4.398902 3.125807 4.246065 2.359718 0.000000 2.478931 1.477864 2.527460 3.639621 3.176375 5.271976 6.117004 0.000000 3.862754 1.379804 2.301309 2.311691 1.367133 2.727543 3.705929 2.576740 0.000000 1.413876 2.495008 3.194605 4.346706 4.128455 6.158205 6.907242 1.496273 3.559978 0.000000 4.905526 2.211337 2.222352 1.400359 2.488061 2.409172 2.451695 3.667374 1.422100 4.525384 0.000000 5.975406 3.552924 3.634956 2.597859 2.881124 1.373058 1.365647 4.948136 2.429776 5.801167 1.430283 0.000000 2.284090 3.543808 3.789632 5.015158 5.459647 7.346491 7.811297 2.651144 4.742169 1.385195 5.496178 6.832964 0.000000 2.284615 4.586164 4.894962 5.977621 6.151968 7.996747 8.542708 3.767663 5.590949 2.282170 6.348958 7.575505 1.448630 0.000000 1.405047 4.405480 5.014279 5.945765 5.434774 7.309107 8.142562 3.659433 5.129312 2.259931 6.015411 7.090977 2.274746 1.384341 0.000000 5.262803 3.603566 4.494428 4.083908 1.365710 1.372173 3.604856 4.503348 2.257956 5.410999 2.709732 2.358893 6.710134 7.331384 6.544424 0.000000 2.638116 2.072377 3.387906 4.299970 2.746085 5.106886 6.353145 1.104555 2.654025 2.150823 3.983267 5.072084 3.435581 4.349490 3.961908 4.108053 0.000000 3.366718 2.097704 2.737602 3.960653 3.986254 5.977443 6.639025 1.102153 3.299560 2.130524 4.221708 5.551219 2.846706 4.178120 4.371259 5.278359 1.796565 0.000000 3.334084 3.880779 3.831773 5.118110 6.067896 7.863768 8.109085 3.064492 5.203339 2.206054 5.817866 7.217909 1.088215 2.275262 3.328868 7.316875 3.973459 2.877250 0.000000 3.334684 5.587642 5.745796 6.813705 7.221442 8.995618 9.416576 4.798331 6.619287 3.335221 7.291094 8.518885 2.274924 1.087977 2.209702 8.378192 5.413274 5.104707 2.755814 0.000000 2.115200 5.221900 5.890767 6.698432 5.883393 7.664854 8.614245 4.563737 5.751063 3.262003 6.634124 7.570504 3.353753 2.280471 1.086232 6.877596 4.710016 5.357119 4.391879 2.790062 0.000000 5.802040 4.536482 5.535743 5.176996 2.091505 2.089898 4.448186 5.241636 3.254110 6.109658 3.803289 3.324033 7.453845 7.985424 7.076070 1.094032 4.661624 6.031416 8.126921 9.039352 7.293722 0.000000 7.327132 4.771074 4.200050 2.854364 4.861473 3.287255 1.018091 6.248713 4.068791 6.975457 2.669627 2.075521 7.730821 8.501668 8.252892 4.429843 6.647406 6.673862 7.918042 9.309808 8.790696 5.351242 0.000000 7.908971 5.561660 5.396188 4.139918 4.798464 2.539976 1.018563 6.988224 4.489064 7.787758 3.360643 2.059303 8.740093 9.419253 8.933829 3.904531 7.128171 7.544804 9.081732 10.301204 9.331603 4.555035 1.771443 0.000000 1.2625866 0.2970570 0.2701172 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5699 LenP2D= 19421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.83D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -750.292969665931 -750.234518185049 0.058451480882 -750.424452768657 -0.189934583608 -750.420658910619 0.003793858038 -750.465839784656 -0.045180874037 -750.475670748582 -0.009830963927 -750.476245350319 -0.000574601737 -750.476286083491 -0.000040733172 -750.476293079782 -0.000006996291 -750.476298378030 -0.000005298248 -750.476298228471 0.000000149560 -750.476298576185 -0.000000347715 -750.476298611456 -0.000000035271 -750.476298633361 -0.000000021905 -750.476298635255 -0.000000001894 -750.476298635325 -0.000000000070 -750.476298635315 0.000000000010 -750.476298635 17 7.474783205353e+02 -3.795065217139e+03 1.274703859365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87478590e-02 2.53843243e-01 4.09291024e-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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000242505 0.003634339 0.001378524 0.014076232 -0.032539476 -0.005308930 -0.054991318 0.028118096 -0.019234432 0.052580305 -0.002328753 0.024116416 -0.011913521 0.003255121 -0.004174460 0.001347143 0.002976627 0.001535787 -0.003879064 -0.000182102 -0.001584523 0.004671309 0.007047430 -0.015443939 0.015407810 0.002752103 0.004880192 0.003315350 -0.008084665 -0.010110085 -0.017075769 -0.009790554 -0.009717439 0.000877857 -0.005625946 -0.001274825 -0.004258753 0.000003602 0.003647887 0.002047097 0.004987963 0.000448408 -0.000540342 -0.007711252 -0.002417641 0.003888947 0.001060177 0.002091993 0.000872750 0.010579137 0.009013513 0.006242446 -0.005882152 0.006696946 0.003891014 0.008426302 -0.000503725 -0.007226815 0.001143989 0.008066096 -0.009556165 -0.010117119 0.005846757 -0.001735738 0.007299649 0.000952168 -0.002927351 0.008550068 0.000744674 0.005129082 -0.007572582 0.000350640 0.054991318 0.012597317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.485505749029 -750.485578745486 -0.000072996458 -750.485578814683 -0.000000069197 -750.485579092192 -0.000000277509 -750.485579277379 -0.000000185188 -750.485579284770 -0.000000007390 -750.485579285610 -0.000000000840 -750.485579285924 -0.000000000315 -750.485579285937 -0.000000000012 -750.485579285928 0.000000000009 -750.485579286 10 7.472376248818e+02 -3.786039235844e+03 1.270400706084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834773 -14.091547 -14.077078 -14.045506 -14.041238 -14.014419 -14.009235 -10.013540 -9.991728 -9.974898 -9.971168 -9.968452 -9.960260 -9.952132 -9.917347 -9.916550 -1.023564 -1.017257 -0.922871 -0.882106 -0.852593 -0.807818 -0.747491 -0.739092 -0.724623 -0.656990 -0.637260 -0.610620 -0.567451 -0.551310 -0.533621 -0.523421 -0.505411 -0.487341 -0.476233 -0.467916 -0.441954 -0.426328 -0.412262 -0.400129 -0.397365 -0.388794 -0.373442 -0.366118 -0.357684 -0.335911 -0.325856 -0.295117 -0.274339 -0.269330 -0.257770 -0.255863 -0.236758 -0.218124 -0.216362 -0.213033 -0.092541 -0.052355 -0.044777 -0.031892 0.012625 0.048566 0.065844 0.078438 0.086136 0.088371 0.096335 0.110421 0.115143 0.121904 0.125563 0.137823 0.139512 0.145667 0.153351 0.166274 0.175310 0.200724 0.209810 0.223337 0.228378 0.232280 0.247992 0.256940 0.261749 0.267613 0.272313 0.282841 0.290026 0.296878 0.303224 0.317459 0.320182 0.331906 0.336887 0.342997 0.347100 0.352851 0.359511 0.369235 0.386763 0.395355 0.399471 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1.541670 1.578055 1.359745 1.537378 1.412415 1.329193 1.475471 1.616657 1.355228 1.423271 1.449970 1.400789 2.241268 1.876527 1.667383 2.045547 1.636586 1.583696 2.095085 1.735316 1.823592 1.490437 2.029243 1.879232 1.900643 2.085164 1.553357 1.442583 1.853114 2.530017 2.018321 1.948068 1.439992 1.196976 1.754867 1.650025 1.609339 1.893219 1.580010 1.452960 1.311253 1.544600 1.853455 1.731293 1.832709 1.206063 1.970172 1.582719 1.313784 1.801300 1.700894 1.365208 1.667963 1.539290 1.320868 1.805778 1.901993 2.226743 1.380739 1.710805 1.693272 1.839486 2.034372 1.697815 2.109724 2.122359 2.046176 2.038671 1.925568 2.075737 1.906660 2.204009 1.781604 2.361531 1.935526 2.589396 2.336877 2.326199 1.915820 2.456696 2.000688 3.557147 2.136502 2.265141 2.376279 2.666133 2.529715 2.467995 2.193810 2.467820 2.272384 2.183724 2.203085 2.277111 2.096374 2.374313 2.604356 2.493921 2.721569 2.800119 2.623469 2.552698 2.689279 2.649193 2.627770 2.979993 2.949919 2.881380 2.752894 2.688095 2.863700 2.766817 2.793140 2.678726 2.853518 2.727756 2.751616 3.432866 3.481317 3.529574 2.851367 3.967510 3.716049 4.032798 4.142835 5.346131 57.410648 57.404042 57.402228 57.398492 57.403092 57.405686 57.388290 57.394369 57.386315 80.100246 80.071417 80.056929 80.061411 80.068447 80.065363 105.845537 7.472376248818D+02 PT3153.600S 2017-10-20T07:47:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N N N C C C C C C C C C H H H H H H H H -0.224644 -0.161578 -0.031440 -0.075403 -0.014090 -0.070783 -0.601845 -0.508391 0.138972 0.381041 -0.150749 0.217486 -0.394407 -0.261819 -0.180748 -0.333149 0.268513 0.257974 0.286155 0.263207 0.267591 0.244191 0.345597 0.338318 0.00000 -14.01442 -14.00924 -10.01354 -9.99173 -9.97490 -9.97117 -9.96845 -9.96026 -9.95213 -9.91735 -9.91655 -1.02356 -1.01726 -0.92287 -0.88211 -0.85259 -0.80782 -0.74749 -0.73909 -0.72462 -0.65699 -0.63726 -0.61062 -0.56745 -0.55131 -0.53362 -0.52342 -0.50541 -0.48734 -0.47623 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1.45787 1.53085 1.70874 22.29706 22.35792 22.42803 22.46568 22.54390 22.56517 22.61916 22.67935 22.70627 31.37759 31.43430 31.45981 31.50522 31.52954 31.54496 41.49134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83477 -14.09155 -14.07708 -14.04551 -14.04124 -14.01442 -14.00924 -10.01354 -9.99173 -9.97490 -9.97117 -9.96845 -9.96026 -9.95213 -9.91735 -9.91655 -1.02356 -1.01726 -0.92287 -0.88211 -0.85259 -0.80782 -0.74749 -0.73909 -0.72462 -0.65699 -0.63726 -0.61062 -0.56745 -0.55131 -0.53362 -0.52342 -0.50541 -0.48734 -0.47623 -0.46792 -0.44195 -0.42633 -0.41226 -0.40013 -0.39736 -0.38879 -0.37344 -0.36612 -0.35768 -0.33591 -0.32586 -0.29512 -0.27434 -0.26933 -0.25777 -0.25586 -0.23676 -0.21812 -0.21636 -0.21303 -0.09254 -0.05235 -0.04478 -0.03189 0.01262 0.04857 0.06584 0.07844 0.08614 0.08837 0.09633 0.11042 0.11514 0.12190 0.12556 0.13782 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.96040 0.89030 1.14100 1.14710 1.12759 0.32553 0.31135 0.33154 1.15935 0.83079 0.84354 0.72080 1.00307 0.95593 1.07305 0.15547 0.10318 0.32082 1.16043 0.82958 0.94416 0.87648 0.94438 0.92068 0.84695 0.13263 0.18378 0.20476 1.16005 0.82994 0.91271 0.80668 0.87439 1.02906 0.92635 0.05689 0.22691 0.26950 1.15978 0.83030 0.88939 0.74277 1.01762 0.94679 0.95949 0.12382 0.05693 0.29605 1.15972 0.83039 0.88456 0.73104 1.08282 0.94792 0.90717 0.25855 0.06125 0.20648 1.15906 0.83134 0.82211 0.74043 1.00617 1.02694 1.12124 0.23953 0.24020 0.41696 1.17422 0.81421 0.73147 0.70998 0.78201 0.99861 0.89602 0.05329 0.21297 0.13086 1.17427 0.81411 0.77145 0.23835 0.86106 0.88670 0.85558 0.05180 0.00741 0.18141 1.17442 0.81410 0.76961 0.30494 0.91819 0.74695 0.86747 -0.00813 -0.03619 0.05803 1.17420 0.81400 0.75877 0.38220 0.91699 0.85280 0.88157 0.02626 0.11012 0.21403 1.17443 0.81413 0.78121 0.21786 0.87738 0.87360 0.79465 0.11073 0.03501 0.10482 1.17435 0.81422 0.75159 0.52917 0.85697 0.93916 0.83508 0.11000 0.20916 0.16890 1.17437 0.81427 0.75540 0.47786 0.89487 0.88233 0.84967 0.20271 0.00769 0.19331 1.17447 0.81416 0.77428 0.45833 0.75678 0.97103 0.81190 0.10881 0.12607 0.16925 1.17449 0.81422 0.78568 0.47028 0.82954 0.93435 0.78319 0.19718 0.15045 0.19954 0.50174 0.23450 0.50738 0.23289 0.51033 0.22533 0.51009 0.23484 0.50998 0.22888 0.51460 0.23757 0.48612 0.16434 0.48534 0.17543 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 O N N N N N N C C C C C C C C C H H H H H H H H -0.226486 -0.166001 -0.043846 -0.092467 -0.022939 -0.069912 -0.603968 -0.503642 0.157858 0.390621 -0.130938 0.216187 -0.388597 -0.252490 -0.165078 -0.338935 0.263759 0.259728 0.264338 0.255073 0.261138 0.247829 0.349542 0.339225 0.00000 -7.76265863e-02 2.15026361e-01 2.40281693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1973 0.5465 0.6107 0.8430 -69.1789 -97.3276 -87.2997 2.7003 4.0759 -3.2817 15.4231 -12.7255 -2.6976 2.7003 4.0759 -3.2817 23.4108 -17.7565 -14.7460 -18.3002 35.8605 62.8656 -1.4243 2.8842 -6.7724 18.3383 -3549.7012 -802.6695 -428.1333 228.6454 104.3674 87.6245 -58.4580 58.4856 -60.6424 -777.4988 -656.3411 -193.6808 4.6101 -8.5883 59.9992 0 -750.4855793 3.782E-9 2.631E-5 11.466725,-9.4611203,-2.0056048,2.0075792,3.0303664,-2.4398739 C01 [X(C9H8N6O1)] -0.0776266 0.2150264 0.2402817 @ -0.000007092 0.000011045 -0.000015182 -0.000021818 0.000081047 0.000009672 -0.000000684 -0.000074756 -0.000030234 0.000001939 -0.000000276 0.000005304 0.000045757 -0.000014920 0.000012957 0.000014092 0.000025602 0.000027001 -0.000003356 -0.000012372 -0.000003771 0.000044987 -0.000005055 -0.000011610 -0.000027808 -0.000029132 0.000011083 -0.000000948 -0.000029660 0.000110511 -0.000005006 0.000032734 0.000005256 0.000018921 -0.000034748 -0.000023051 0.000015004 0.000019277 -0.000042203 -0.000013688 -0.000034296 0.000014073 -0.000008577 0.000013344 -0.000007477 -0.000059774 0.000017378 -0.000038177 -0.000008582 0.000013971 -0.000021232 0.000005372 0.000006586 -0.000019086 -0.000006317 -0.000005050 0.000001743 0.000011789 0.000005355 0.000005775 0.000004712 0.000007554 -0.000002524 0.000001104 -0.000002963 0.000006395 0.000001453 -0.000001471 -0.000000325 -0.000001480 0.000010806 0.000005102 208.13589999999994 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000191396 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8N6O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.13589999999994 0 1 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7642.inp" -scrdir="/scratch/" chk=000191396-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000038 0.036574 0.011087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.9153211868 176 416 176 56 56 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 24 24 24 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 0 208.13589999999994 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226033 0.000000 4.106247 1.425449 0.000000 5.015414 2.239421 1.347906 0.000000 4.087231 2.484814 3.639299 3.631412 0.000000 6.112178 4.080353 4.571278 3.771796 2.466508 0.000000 7.127875 4.662282 4.398902 3.125806 4.246065 2.359718 0.000000 2.478931 1.477865 2.527460 3.639622 3.176376 5.271976 6.117004 0.000000 3.862754 1.379804 2.301309 2.311690 1.367133 2.727543 3.705929 2.576740 0.000000 1.413876 2.495008 3.194604 4.346706 4.128455 6.158205 6.907241 1.496273 3.559977 0.000000 4.905526 2.211337 2.222352 1.400360 2.488060 2.409172 2.451695 3.667374 1.422100 4.525384 0.000000 5.975407 3.552924 3.634956 2.597859 2.881124 1.373058 1.365647 4.948136 2.429777 5.801167 1.430282 0.000000 2.284090 3.543809 3.789631 5.015158 5.459647 7.346491 7.811297 2.651144 4.742168 1.385195 5.496179 6.832964 0.000000 2.284614 4.586164 4.894961 5.977621 6.151968 7.996747 8.542707 3.767663 5.590948 2.282169 6.348957 7.575505 1.448630 0.000000 1.405048 4.405480 5.014279 5.945765 5.434774 7.309108 8.142563 3.659434 5.129312 2.259931 6.015412 7.090977 2.274746 1.384341 0.000000 5.262803 3.603566 4.494428 4.083908 1.365711 1.372173 3.604856 4.503349 2.257956 5.410999 2.709732 2.358893 6.710134 7.331384 6.544424 0.000000 2.638116 2.072378 3.387905 4.299970 2.746085 5.106887 6.353145 1.104555 2.654025 2.150823 3.983267 5.072084 3.435581 4.349490 3.961908 4.108053 0.000000 3.366718 2.097705 2.737602 3.960654 3.986254 5.977443 6.639025 1.102153 3.299560 2.130524 4.221708 5.551219 2.846706 4.178119 4.371259 5.278359 1.796565 0.000000 3.334084 3.880779 3.831773 5.118110 6.067896 7.863768 8.109084 3.064492 5.203339 2.206054 5.817866 7.217909 1.088215 2.275262 3.328868 7.316875 3.973459 2.877250 0.000000 3.334684 5.587643 5.745796 6.813705 7.221442 8.995618 9.416576 4.798331 6.619287 3.335221 7.291095 8.518885 2.274924 1.087978 2.209702 8.378193 5.413275 5.104707 2.755814 0.000000 2.115200 5.221901 5.890767 6.698432 5.883393 7.664854 8.614245 4.563737 5.751062 3.262002 6.634123 7.570504 3.353752 2.280470 1.086232 6.877596 4.710017 5.357119 4.391879 2.790062 0.000000 5.802040 4.536482 5.535743 5.176996 2.091506 2.089898 4.448186 5.241637 3.254111 6.109658 3.803288 3.324033 7.453845 7.985424 7.076071 1.094032 4.661625 6.031417 8.126921 9.039352 7.293722 0.000000 7.327132 4.771074 4.200050 2.854364 4.861473 3.287255 1.018091 6.248714 4.068791 6.975457 2.669627 2.075521 7.730821 8.501668 8.252892 4.429843 6.647406 6.673862 7.918042 9.309808 8.790696 5.351242 0.000000 7.908971 5.561660 5.396188 4.139918 4.798464 2.539976 1.018564 6.988225 4.489064 7.787758 3.360643 2.059303 8.740093 9.419253 8.933829 3.904531 7.128171 7.544804 9.081732 10.301205 9.331603 4.555034 1.771444 0.000000 C9H8N6O 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 0 208.13589999999994 AuxInfo=1/0/N:14,13,15,8,16,10,11,12,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:24ONN2N2N2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;;;;s2;s2s5;s1s8;s4s9;s6s7s11;s10;s13;s1s14;s5s6;s8;s8;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2625867 0.2970570 0.2701172 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= 6328 NPrTT= 33256 LenC2= 5699 LenP2D= 19421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.83D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -750.306626185283 -750.232391919767 0.074234265516 -750.425516639779 -0.193124720011 -750.410662756850 0.014853882928 -750.474732158441 -0.064069401591 -750.484876642681 -0.010144484240 -750.485473705257 -0.000597062575 -750.485528104031 -0.000054398775 -750.485542121026 -0.000014016995 -750.485592049037 -0.000049928011 -750.485591155959 0.000000893078 -750.485592404076 -0.000001248117 -750.485592391215 0.000000012861 -750.485592423599 -0.000000032384 -750.485592429596 -0.000000005997 -750.485592429781 -0.000000000185 -750.485592429805 -0.000000000024 -750.485592429807 -0.000000000001 -750.485592430 18 7.472375814592e+02 -3.786039202529e+03 1.270400707454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 4.11D+02 1.16D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 2.36D+02 3.27D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 9.52D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 1.37D-03 3.20D-03. 63 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 3.64D-07 5.95D-05. 13 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 2.49D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 3.75D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.446 10.115 136.069 -10.304 0.678 89.968 347.318 29.387 313.770 -46.865 7.441 168.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.200S 2017-10-20T07:52:22.000+02:00 -18.83479 -14.09155 -14.07708 -14.04551 -14.04124 -14.01442 -14.00924 -10.01354 -9.99173 -9.97490 -9.97117 -9.96845 -9.96025 -9.95213 -9.91734 -9.91654 -1.02357 -1.01726 -0.92287 -0.88211 -0.85259 -0.80782 -0.74749 -0.73909 -0.72462 -0.65699 -0.63726 -0.61062 -0.56745 -0.55131 -0.53362 -0.52342 -0.50541 -0.48735 -0.47623 -0.46792 -0.44195 -0.42633 -0.41226 -0.40013 -0.39736 -0.38879 -0.37344 -0.36612 -0.35768 -0.33591 -0.32586 -0.29512 -0.27434 -0.26933 -0.25777 -0.25586 -0.23676 -0.21812 -0.21636 -0.21303 -0.09254 -0.05235 -0.04478 -0.03189 0.01262 0.04857 0.06583 0.07844 0.08613 0.08837 0.09633 0.11041 0.11515 0.12190 0.12555 0.13782 0.13950 0.14567 0.15333 0.16626 0.17530 0.20072 0.20981 0.22333 0.22837 0.23226 0.24795 0.25693 0.26178 0.26758 0.27233 0.28284 0.29003 0.29687 0.30321 0.31747 0.32020 0.33191 0.33688 0.34301 0.34710 0.35285 0.35951 0.36924 0.38677 0.39537 0.39943 0.40634 0.41375 0.42074 0.42471 0.42751 0.45243 0.47494 0.48436 0.49915 0.50865 0.51395 0.53752 0.55044 0.57037 0.57939 0.59232 0.60111 0.60864 0.61951 0.65056 0.65504 0.66290 0.67895 0.68805 0.71101 0.72402 0.74048 0.76570 0.76923 0.80831 0.81834 0.83296 0.86103 0.88340 0.89785 0.91012 0.93668 0.94199 0.97392 1.01133 1.04186 1.07090 1.10334 1.11733 1.12069 1.15227 1.16816 1.21463 1.23557 1.30514 1.32691 1.34714 1.40536 1.44290 1.45785 1.53082 1.70873 22.29706 22.35792 22.42803 22.46568 22.54390 22.56517 22.61916 22.67936 22.70627 31.37759 31.43430 31.45981 31.50522 31.52954 31.54496 41.49133 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 O N N N N N N C C C C C C C C C H H H H H H H H -0.226525 -0.165900 -0.043865 -0.092466 -0.022836 -0.069831 -0.603956 -0.503673 0.157647 0.390577 -0.130860 0.216078 -0.388561 -0.252509 -0.165008 -0.338958 0.263784 0.259745 0.264324 0.255082 0.261119 0.247819 0.349543 0.339231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N N C C C C C C C C C -0.226525 -0.165900 -0.043865 -0.092466 -0.022836 -0.069831 0.084818 0.019856 0.157647 0.390577 -0.130860 0.216078 -0.124237 0.002573 0.096111 -0.091139 0.00000 -9.33198452e-02 -2.63152377e-01 -1.79278039e-01 1.86446195e+02 1.01145589e+01 1.36069126e+02 -1.03035980e+01 6.77987705e-01 8.99676529e+01 -6.8582 -0.0006 -0.0002 0.0006 3.1661 8.6596 21.1070 32.0860 46.8804 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 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 20.4629 31.3912 46.8575 114.5294 171.9011 178.6742 232.8693 269.9442 280.4117 314.5842 341.3015 503.7204 525.9006 534.4380 550.1445 557.5017 568.6160 594.1559 621.4006 649.2332 670.5815 691.6866 725.1999 734.3414 747.0485 805.5230 829.1771 842.7599 868.6910 874.8353 883.3109 905.5196 939.6989 960.7896 981.7014 1023.1154 1045.8374 1048.9672 1135.7005 1157.4374 1182.8133 1206.2980 1220.3516 1235.4319 1277.4197 1294.4722 1322.3235 1355.2317 1367.7647 1375.3390 1420.6301 1445.4711 1448.6175 1483.9334 1545.9212 1576.5996 1594.1821 1635.0381 3030.3959 3097.5023 3169.2877 3221.7737 3236.5657 3269.5805 3534.7506 3689.1884 5.1516 5.8605 5.5276 6.2263 4.4327 7.8051 6.8845 5.2140 4.0441 2.7436 3.9710 9.1847 4.9932 1.1731 3.9033 1.1790 5.4715 3.0343 5.0948 8.7092 9.1987 7.9050 5.7816 1.3414 3.8960 11.5208 1.3722 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