Gaussian 09 GINC-KIMIK2076 CBGUSER 000079748 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7416.inp" -scrdir="/scratch/" chk=000079748.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 3 4 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 8 21 22 23 1.4625 1.4625 1.4625 1.5167 1.0943 1.0972 1.5166 1.0955 1.0975 1.4925 1.095 1.0979 1.0944 1.0955 1.0962 1.0946 1.0956 1.0963 1.3378 1.0878 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 5 9 1 1 1 6 6 11 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 4 4 8 7 7 22 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 4 4 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 22 23 23 110.461 110.4522 110.4558 110.1449 111.2895 112.2083 105.2058 110.0439 107.6918 110.1393 111.3867 112.0735 105.7886 109.5981 107.6308 109.0655 111.6242 111.5045 105.5577 111.3212 107.6196 112.6133 111.9634 109.477 109.0372 106.3031 107.15 112.7065 112.1028 109.3482 109.2321 106.0996 107.0231 123.8665 117.7995 118.3219 120.4171 121.5743 118.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 13 13 14 14 4 4 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 9 10 5 9 10 6 11 12 6 11 12 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 8 21 22 23 22 23 -177.501 -61.2192 59.5364 60.0018 176.2836 -62.9608 57.5051 174.561 -64.7871 -179.9998 -62.9439 57.708 179.9996 -63.7521 56.6565 57.4994 173.7477 -65.8437 -75.2745 48.0224 166.6997 164.6939 -72.0092 46.6681 48.9473 172.2442 -69.0784 -76.582 47.1514 165.6733 162.9318 -73.3348 45.1871 47.16 170.8934 -70.5846 -121.4276 59.8638 118.5093 -60.1994 2.0246 -176.6841 -179.3905 0.7266 -0.6881 179.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 3018 LenP2D= 10831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00207 0.00440 0.00623 0.00752 0.00909 0.01745 0.02588 0.02938 0.02950 0.04477 0.04672 0.05258 0.05556 0.05599 0.05640 0.05733 0.05757 0.05765 0.06723 0.09618 0.09666 0.10150 0.13033 0.13144 0.13534 0.15683 0.15963 0.15993 0.15999 0.16002 0.16023 0.16034 0.16245 0.16440 0.18796 0.20021 0.21893 0.22802 0.24700 0.25796 0.30858 0.31842 0.33547 0.33858 0.33966 0.34033 0.34101 0.34174 0.34213 0.34232 0.34280 0.34292 0.34366 0.34729 0.35041 0.35154 0.35469 0.35580 0.38254 0.38559 0.40971 0.58968 RFO step: Lambda=-8.13347119D-08. 1 2 3 0.00203243 0.00000279 0.00000000 0.00000167 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.81150 2.81446 2.81205 2.91201 2.08768 2.11905 2.91112 2.08920 2.11844 2.86350 2.09279 2.11708 2.08830 2.08607 2.09005 2.08843 2.08614 2.09014 2.56351 2.07849 2.07074 2.07440 1.96998 1.96223 1.95304 1.97781 1.87688 1.94267 1.88944 1.91511 1.85675 1.97473 1.87015 1.94157 1.89612 1.91682 1.85973 1.95795 1.87513 1.96124 1.88740 1.91615 1.86146 1.96060 1.91994 1.92460 1.88546 1.87406 1.89740 1.96140 1.91963 1.92377 1.88493 1.87561 1.89671 2.18334 2.00063 2.09908 2.12296 2.12169 2.03853 -2.77773 -0.69024 1.33702 1.27600 -2.91970 -0.89243 1.29601 -2.89776 -0.87146 -2.75291 -0.66349 1.36281 -2.82686 -0.75486 1.28732 1.21793 -2.99324 -0.95107 -1.12436 0.97657 3.06915 3.07854 -1.10372 0.98887 1.05899 -3.12327 -1.03069 -1.11440 0.98617 3.07718 3.09432 -1.08829 1.00272 1.06652 -3.11609 -1.02508 -2.30935 0.84922 1.90907 -1.21554 -0.11552 3.04306 -3.10280 0.03388 0.02092 -3.12559 -0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00006 -0.00002 -0.00004 0.00007 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00011 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00008 0.00016 -0.00005 -0.00014 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00000 0.00011 0.00024 -0.00033 0.00000 -0.00009 0.00013 -0.00017 0.00009 0.00003 0.00009 -0.00007 -0.00001 -0.00023 0.00006 0.00014 -0.00020 0.00027 -0.00013 0.00023 -0.00008 -0.00006 0.00014 -0.00001 0.00009 -0.00005 -0.00015 -0.00003 0.00019 -0.00002 -0.00001 0.00001 -0.00015 -0.00003 0.00009 -0.00011 0.00003 0.00000 0.00002 -0.00002 0.00050 0.00023 0.00028 0.00066 0.00038 0.00044 0.00019 -0.00008 0.00005 0.00034 0.00007 0.00019 0.00186 0.00220 0.00221 0.00178 0.00212 0.00214 -0.00001 0.00001 0.00003 0.00022 0.00024 0.00025 0.00023 0.00026 0.00027 -0.00102 -0.00090 -0.00095 -0.00084 -0.00072 -0.00077 -0.00092 -0.00079 -0.00085 0.00052 0.00011 0.00016 -0.00026 0.00015 -0.00027 -0.00037 -0.00046 0.00007 -0.00002 -0.00017 -0.00004 -0.00006 0.00006 -0.00001 -0.00006 0.00014 -0.00005 -0.00009 0.00006 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00030 -0.00010 0.00012 -0.00022 0.00018 0.00004 -0.00001 -0.00005 0.00007 0.00011 -0.00010 0.00010 -0.00015 -0.00010 0.00014 -0.00002 -0.00005 0.00012 -0.00008 -0.00001 0.00004 -0.00004 -0.00006 0.00007 0.00000 -0.00002 0.00006 0.00004 0.00002 -0.00002 0.00007 -0.00010 -0.00001 0.00002 0.00001 -0.00003 -0.00014 0.00007 0.00008 0.00093 0.00091 0.00113 0.00058 0.00056 0.00078 -0.00049 -0.00068 -0.00052 -0.00026 -0.00045 -0.00029 0.00095 0.00081 0.00089 0.00051 0.00037 0.00045 0.00089 0.00083 0.00090 0.00080 0.00073 0.00081 0.00075 0.00068 0.00076 -0.00034 -0.00021 -0.00023 -0.00018 -0.00005 -0.00007 -0.00021 -0.00008 -0.00009 0.00024 0.00024 0.00037 0.00036 0.00038 0.00037 -0.00004 -0.00008 -0.00004 -0.00007 -0.00012 -0.00003 0.00004 0.00007 -0.00001 -0.00010 0.00017 -0.00004 -0.00017 0.00022 -0.00006 -0.00013 0.00004 -0.00003 0.00006 0.00002 -0.00004 0.00007 0.00003 -0.00002 0.00001 -0.00002 0.00041 0.00015 -0.00020 -0.00022 0.00010 0.00018 -0.00018 0.00004 0.00010 0.00020 -0.00017 0.00009 -0.00038 -0.00004 0.00028 -0.00022 0.00022 -0.00001 0.00015 -0.00009 -0.00003 0.00010 -0.00007 0.00016 -0.00005 -0.00017 0.00002 0.00022 0.00000 -0.00003 0.00009 -0.00024 -0.00004 0.00011 -0.00010 -0.00001 -0.00015 0.00009 0.00006 0.00143 0.00114 0.00141 0.00124 0.00094 0.00122 -0.00030 -0.00076 -0.00047 0.00008 -0.00038 -0.00010 0.00281 0.00300 0.00310 0.00230 0.00249 0.00259 0.00089 0.00084 0.00093 0.00103 0.00098 0.00106 0.00099 0.00094 0.00102 -0.00136 -0.00111 -0.00118 -0.00102 -0.00077 -0.00084 -0.00113 -0.00087 -0.00094 0.00077 0.00034 0.00053 0.00011 0.00053 0.00010 -0.00041 -0.00054 0.00004 -0.00009 2.81139 2.81442 2.81209 2.91208 2.08767 2.11895 2.91129 2.08917 2.11827 2.86372 2.09273 2.11695 2.08834 2.08604 2.09012 2.08844 2.08611 2.09021 2.56355 2.07848 2.07075 2.07438 1.97039 1.96237 1.95284 1.97759 1.87697 1.94285 1.88926 1.91515 1.85685 1.97493 1.86998 1.94165 1.89574 1.91678 1.86001 1.95774 1.87535 1.96124 1.88755 1.91606 1.86144 1.96070 1.91987 1.92476 1.88541 1.87389 1.89742 1.96162 1.91962 1.92374 1.88502 1.87537 1.89667 2.18345 2.00053 2.09908 2.12281 2.12178 2.03858 -2.77630 -0.68911 1.33843 1.27723 -2.91876 -0.89122 1.29572 -2.89851 -0.87193 -2.75283 -0.66387 1.36271 -2.82405 -0.75185 1.29042 1.22023 -2.99076 -0.94848 -1.12347 0.97741 3.07008 3.07957 -1.10274 0.98993 1.05997 -3.12234 -1.02966 -1.11576 0.98506 3.07600 3.09330 -1.08906 1.00188 1.06540 -3.11696 -1.02602 -2.30859 0.84956 1.90960 -1.21543 -0.11499 3.04317 -3.10321 0.03334 0.02096 -3.12568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000019 0.009367 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.891802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 3 4 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 8 21 22 23 1.4878 1.4893 1.4881 1.541 1.1048 1.1214 1.5405 1.1056 1.121 1.5153 1.1075 1.1203 1.1051 1.1039 1.106 1.1051 1.1039 1.1061 1.3566 1.0999 1.0958 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 3 1 1 1 5 5 9 1 1 1 6 6 11 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 4 4 8 7 7 22 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 4 4 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 22 23 23 112.8715 112.4273 111.901 113.3203 107.5371 111.307 108.2571 109.728 106.384 113.1436 107.1516 111.2435 108.6396 109.8256 106.5548 112.1824 107.4371 112.371 108.1401 109.7876 106.654 112.3342 110.0045 110.2712 108.0287 107.3757 108.713 112.3798 109.9865 110.224 107.9987 107.4647 108.6735 125.0963 114.6279 120.2687 121.6366 121.5639 116.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 13 13 14 14 4 4 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 9 10 5 9 10 6 11 12 6 11 12 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 8 21 22 23 22 -159.1523 -39.5479 76.6057 73.1092 -167.2863 -51.1327 74.256 -166.0293 -49.9311 -157.7299 -38.0152 78.083 -161.9673 -43.25 73.7581 69.7825 -171.5002 -54.4922 -64.4209 55.9532 175.8495 176.3874 -63.2385 56.6578 60.6755 -178.9504 -59.0541 -63.8504 56.5033 176.3095 177.2916 -62.3547 57.4515 61.1073 -178.5389 -58.7327 -132.3163 48.6569 109.3817 -69.6451 -6.6186 174.3546 -177.7772 1.9412 1.1985 -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 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462467 0.000000 1.462502 2.402723 0.000000 1.462483 2.402580 2.402661 0.000000 2.442737 1.516689 3.746168 2.860656 0.000000 2.442571 2.835142 1.516553 3.746440 4.212390 0.000000 2.406778 3.713548 2.801363 1.492546 4.220382 4.195485 0.000000 3.481573 4.726535 3.469164 2.498581 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0.00497 0.00821 -0.00051 -0.13486 0.12464 -0.07467 -0.44713 0.36588 -0.41915 -0.19588 0.31287 -0.13795 0.31859 0.12921 -0.34384 -0.44824 -0.40637 0.29407 0.51070 -0.13277 0.29291 -1.30909 0.11633 -0.98122 -0.68592 0.24203 -0.65351 0.06589 -0.15818 -0.78752 0.57940 -0.06726 -0.14315 -0.13923 -0.71933 0.29146 1.31657 -0.18543 -0.08818 0.78151 0.14068 0.01955 1.06888 1.93495 -2.34642 -0.04040 0.41723 -0.04899 -0.20495 -0.14883 -0.76835 -0.53038 -0.08891 0.18010 -0.52259 -0.06164 0.21259 1.18991 0.35560 -0.00021 0.26682 0.03030 0.18971 -0.15565 -1.99520 1.81023 -0.39803 -0.60779 -1.09089 -0.06884 -2.64827 0.42270 -0.05134 0.01456 0.00646 -0.06970 0.00482 0.01050 0.07860 -0.00908 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15942 0.83081 0.83909 0.73973 0.90501 0.90685 1.20848 0.03983 0.03336 0.38155 1.17427 0.81422 0.73452 0.59010 0.85147 0.89887 0.91211 0.10199 0.07201 0.17425 1.17427 0.81421 0.73520 0.59222 0.92526 0.80957 0.92516 0.12397 0.03223 0.18544 1.17425 0.81414 0.73664 0.63845 0.84700 0.90532 0.92614 0.05618 0.14915 0.18766 1.17420 0.81431 0.72590 0.68053 0.92093 0.88460 0.92436 0.23861 0.14584 0.23350 1.17420 0.81431 0.72593 0.67860 0.89762 0.90650 0.92508 0.17458 0.21103 0.23767 1.17446 0.81402 0.76289 0.44253 0.89901 0.75377 0.93580 0.00713 0.21437 0.08363 1.17442 0.81424 0.75594 0.56426 0.92029 0.77578 0.93392 0.16851 0.27236 0.21441 0.52281 0.24324 0.52090 0.29996 0.51993 0.24087 0.52058 0.30034 0.51902 0.25023 0.51919 0.29320 0.51819 0.25862 0.51155 0.25354 0.51478 0.26824 0.51809 0.25954 0.51168 0.25395 0.51491 0.26782 0.51927 0.23465 0.51855 0.26274 0.51867 0.25445 0.3038 0.0228 0.7636 0.8222 -50.9408 -51.8516 -51.6243 -1.1977 0.9657 -0.2178 0.5315 -0.3794 -0.1521 -1.1977 0.9657 -0.2178 -5.9846 -0.1682 -3.2654 -0.6848 4.1248 -2.4147 -7.0628 -1.2062 -2.2421 0.7520 -977.6572 -616.6165 -120.7475 -21.1401 9.5278 3.5542 -0.3043 0.1599 1.3465 -289.0323 -181.3665 -126.1829 -2.3218 1.8070 3.0590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487784 0.000000 1.489347 2.480744 0.000000 1.488072 2.473285 2.466953 0.000000 2.530465 1.540968 3.831385 3.141407 0.000000 2.528794 3.158670 1.540497 3.815022 4.342239 0.000000 2.492625 3.799372 3.062708 1.515301 4.331854 4.244351 0.000000 3.654146 4.954236 3.881611 2.549530 5.594413 5.125717 1.356552 0.000000 2.103452 1.104753 2.553663 3.396031 2.159101 2.699502 4.589081 5.734213 0.000000 2.164109 1.121354 2.903703 2.691865 2.190569 3.819244 4.174661 5.142307 1.782356 0.000000 2.100371 3.396337 1.105558 2.518527 4.622238 2.164270 2.566154 3.112793 3.621716 3.770221 0.000000 2.164432 2.691930 1.121029 2.899585 4.206548 2.191175 3.727585 4.348163 2.710365 2.686005 1.784722 0.000000 2.104394 2.567347 3.399509 1.107455 2.678617 4.615431 2.137180 3.175632 3.631438 2.763025 3.586945 3.805602 0.000000 2.176801 2.885879 2.724100 1.120312 3.772248 4.235195 2.168095 2.678013 3.774944 2.663035 2.735459 2.725107 1.786813 0.000000 2.864859 2.211340 4.306352 2.919977 1.105083 5.078146 4.056394 5.242704 3.099743 2.564195 4.920701 4.669569 2.114035 3.523753 0.000000 2.764714 2.181063 4.014372 3.531934 1.103900 4.238135 4.425659 5.765727 2.515060 3.107470 4.737840 4.625389 3.139386 4.378606 1.787430 0.000000 3.476548 2.186049 4.627841 4.128751 1.106008 5.008108 5.401368 6.631728 2.476821 2.523216 5.523094 4.836465 3.635827 4.604253 1.781703 1.795900 0.000000 2.858606 2.937049 2.211537 4.296054 4.047763 1.105147 4.994413 5.983257 2.135552 3.590605 3.104487 2.568572 4.931452 4.695119 4.950162 3.973180 4.498524 0.000000 2.765781 3.556964 2.180448 3.993198 4.438820 1.103940 4.146348 5.105262 3.196913 4.420701 2.514636 3.107547 4.706513 4.647141 5.138616 4.071183 5.196326 1.787175 0.000000 3.475717 4.141953 2.185066 4.610049 5.411719 1.106055 4.896380 5.563607 3.639625 4.650323 2.487119 2.521349 5.516951 4.871170 6.132769 5.342161 6.038456 1.782809 1.795527 0.000000 2.739874 4.044036 3.389676 2.212460 4.347868 4.239194 1.099892 2.134048 4.732126 4.664147 2.946740 4.278064 2.598161 3.121683 4.143763 4.165411 5.453359 4.988332 3.859024 4.954950 0.000000 4.539412 5.903460 4.687967 3.545895 6.465988 5.764713 2.144855 1.095787 6.637806 6.180980 3.802494 5.246438 4.098052 3.771034 6.106466 6.508303 7.535200 6.699712 5.594989 6.124195 2.485868 0.000000 4.014564 5.173419 4.117671 2.819112 5.946138 5.504907 2.145740 1.097726 5.973847 5.125914 3.396098 4.302490 3.463963 2.484274 5.565370 6.297565 6.904486 6.316688 5.686477 5.858036 3.119622 1.868264 0.000000 2.2584561 1.3270457 0.9192827 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 3012 LenP2D= 10704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.745879000559 -329.823284761398 -0.077405760839 -329.964932255810 -0.141647494412 -329.965063617856 -0.000131362046 -329.968128319643 -0.003064701787 -329.968299327160 -0.000171007517 -329.968308894176 -0.000009567017 -329.968309762105 -0.000000867929 -329.968213269801 0.000096492305 -329.968213422407 -0.000000152607 -329.968213418243 0.000000004164 -329.968213426541 -0.000000008298 -329.968213427221 -0.000000000680 -329.968213427283 -0.000000000062 -329.968213427285 -0.000000000002 -329.968213427 15 3.287614233061e+02 -1.559091705192e+03 5.037225543363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19673121. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19543737e-01 8.96350354e-03 3.00434718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003541702 0.000560652 -0.002343658 0.009061313 -0.010107951 -0.016311666 0.005590680 0.012491282 -0.013927094 -0.009409988 -0.001587552 -0.013870289 0.009006275 -0.013239406 0.004911312 0.006097747 0.015708877 0.004029434 -0.003914594 -0.004048200 -0.000256613 -0.012760646 0.003115771 0.003336979 -0.000048002 0.008707592 -0.000970866 -0.000325511 0.000957296 0.015349810 -0.007782973 -0.005332461 -0.000997616 -0.003712901 0.000617551 0.014441434 0.007593673 -0.006171255 -0.001552760 -0.004002485 -0.001019752 0.013893314 -0.003888596 -0.005415702 0.000890042 -0.002474200 0.001862777 -0.005200595 0.006664457 -0.002724994 0.001582348 0.006213931 -0.000836759 0.001794049 0.000719254 -0.003519244 -0.004868539 -0.001499989 0.007080946 0.000677701 0.004854430 0.000206193 -0.007854826 -0.008215905 0.002213814 -0.001137002 -0.001307673 0.000480528 0.008385102 0.016311666 0.006981759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -329.980672587594 -329.980688179563 -0.000015591969 -329.980688143677 0.000000035886 -329.980688251239 -0.000000107562 -329.980688254463 -0.000000003223 -329.980688255122 -0.000000000659 -329.980688255128 -0.000000000006 -329.980688255144 -0.000000000016 -329.980688255 8 3.281377414259e+02 -1.536290688675e+03 4.927215537173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19670372. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 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 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 -13.980935 -9.916669 -9.913063 -9.909294 -9.901145 -9.890077 -9.879189 -9.876512 -0.829048 -0.703932 -0.679848 -0.649432 -0.595572 -0.553288 -0.508986 -0.489658 -0.428971 -0.415892 -0.398579 -0.389852 -0.376850 -0.369482 -0.335646 -0.333974 -0.316028 -0.313580 -0.305321 -0.295284 -0.293447 -0.279852 -0.224045 -0.156707 -0.023497 0.090298 0.091675 0.101394 0.114978 0.123023 0.126410 0.132947 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1.217910 1.138679 1.156448 1.092629 0.970434 1.236998 1.139535 0.990038 1.242840 1.180816 1.166147 1.212266 1.228882 1.143946 1.111950 1.398921 1.411179 1.344029 1.267289 1.270129 1.467443 1.230109 1.664582 1.557549 2.169206 1.888793 1.897830 1.894160 2.025773 2.110745 1.701259 2.564623 2.118649 2.177775 1.602520 2.257223 2.271057 2.201106 2.499800 2.367601 2.562087 2.953069 2.989836 3.075888 2.944893 2.922946 2.956632 2.752881 2.664296 2.586247 2.580673 2.586213 2.595579 2.572323 2.551405 2.646291 2.661911 2.644708 2.735872 2.778439 2.725534 2.818152 3.924663 57.396840 57.401349 57.410476 57.397023 57.384319 57.382709 57.393145 80.072450 3.281377414259D+02 PT830.900S 2017-06-12T05:29:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.044140 -0.323821 -0.317525 -0.434930 -0.742775 -0.745518 -0.087625 -0.594149 0.233956 0.179143 0.239205 0.179073 0.230747 0.187616 0.223184 0.234910 0.216973 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15944 0.83088 0.83180 0.76165 0.88851 0.89361 1.21652 0.05317 0.04582 0.43254 1.17435 0.81426 0.73360 0.61199 0.83433 0.89102 0.89745 0.09956 0.09054 0.15967 1.17435 0.81425 0.73303 0.61835 0.93280 0.78849 0.90157 0.15731 0.03291 0.15702 1.17433 0.81418 0.73487 0.65386 0.83208 0.90115 0.90657 0.06698 0.16125 0.16428 1.17426 0.81435 0.72699 0.67733 0.91087 0.88384 0.90990 0.21656 0.15901 0.20733 1.17426 0.81435 0.72718 0.67571 0.89945 0.89584 0.90865 0.18971 0.18657 0.20862 1.17452 0.81410 0.76586 0.44240 0.90339 0.73769 0.92015 -0.01521 0.22561 0.08537 1.17446 0.81431 0.75453 0.58463 0.92252 0.75902 0.92761 0.14091 0.28604 0.22282 0.51792 0.27865 0.51217 0.30832 0.51507 0.26050 0.51213 0.30947 0.51331 0.27810 0.51057 0.30022 0.51303 0.27913 0.50875 0.26181 0.50947 0.28254 0.51289 0.28136 0.50897 0.26287 0.50952 0.28280 0.51317 0.24873 0.51296 0.27115 0.51264 0.26997 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 N C C C C C C C H H H H H H H H H H H H H H H -0.113937 -0.306763 -0.310078 -0.409557 -0.680443 -0.680337 -0.053876 -0.586837 0.203429 0.179514 0.224430 0.178402 0.208590 0.189205 0.207841 0.229435 0.207990 0.205749 0.228169 0.207682 0.238101 0.215895 0.217396 0.00000 1.32663939e-01 -6.74368558e-03 3.07555933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3372 -0.0171 0.7817 0.8515 -50.5977 -52.1011 -51.6105 -0.9371 0.6143 -0.1961 0.8387 -0.6646 -0.1741 -0.9371 0.6143 -0.1961 -8.6735 -0.3851 -8.3246 1.6608 2.7494 -2.1336 -7.3661 -0.6963 -1.5254 0.5963 -1039.1740 -640.2289 -144.8051 -17.8962 4.6670 1.6611 7.4502 -4.7440 5.9021 -308.2269 -198.4185 -138.1458 -1.2073 0.6946 1.0264 0 -329.9806883 8.288E-9 2.834E-5 0.6235652,-0.4941263,-0.129439,-0.6966994,0.4567258,-0.1457589 C01 [X(C7H15N1)] 0.1326639 -0.0067437 0.3075559 @ 0.000023533 -0.000012560 0.000035057 -0.000061349 0.000055432 0.000017279 -0.000041871 -0.000058446 0.000101745 0.000094801 -0.000019998 0.000032825 -0.000007764 0.000012712 -0.000037777 0.000004546 -0.000000325 -0.000045612 -0.000043575 0.000012707 -0.000033308 -0.000029499 0.000015919 0.000042842 0.000006172 -0.000025049 -0.000016291 0.000006405 -0.000014350 -0.000028770 0.000027212 0.000001117 -0.000026403 0.000011967 -0.000005975 -0.000041590 -0.000016766 0.000005890 0.000012638 -0.000004495 0.000002585 -0.000021996 0.000004352 -0.000021441 -0.000012456 -0.000004974 0.000006021 -0.000002662 0.000005743 -0.000028710 -0.000010226 0.000008100 0.000031459 0.000007127 0.000000740 0.000009329 0.000014227 0.000012650 0.000022498 0.000013861 -0.000000943 0.000008818 0.000004925 0.000004452 0.000007145 -0.000006296 0.000000561 -0.000004778 0.000000860 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000079748 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30314.inp" -scrdir="/scratch/" chk=000079748-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 000079748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000103 0.000032 0.021747 0.005725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.914334e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 385.4507079907 110 252 110 32 32 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 23 23 23 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487784 0.000000 1.489348 2.480743 0.000000 1.488072 2.473284 2.466953 0.000000 2.530465 1.540968 3.831385 3.141407 0.000000 2.528794 3.158669 1.540497 3.815022 4.342239 0.000000 2.492625 3.799372 3.062709 1.515301 4.331853 4.244350 0.000000 3.654146 4.954236 3.881611 2.549530 5.594413 5.125716 1.356553 0.000000 2.103452 1.104753 2.553663 3.396031 2.159102 2.699502 4.589081 5.734213 0.000000 2.164109 1.121354 2.903702 2.691865 2.190568 3.819243 4.174661 5.142307 1.782355 0.000000 2.100370 3.396336 1.105558 2.518527 4.622238 2.164270 2.566154 3.112793 3.621715 3.770220 0.000000 2.164432 2.691930 1.121029 2.899586 4.206549 2.191175 3.727585 4.348164 2.710365 2.686005 1.784722 0.000000 2.104394 2.567347 3.399510 1.107456 2.678617 4.615431 2.137180 3.175633 3.631438 2.763025 3.586945 3.805603 0.000000 2.176802 2.885879 2.724100 1.120313 3.772248 4.235195 2.168095 2.678013 3.774943 2.663035 2.735459 2.725107 1.786813 0.000000 2.864859 2.211340 4.306352 2.919977 1.105083 5.078146 4.056394 5.242704 3.099743 2.564195 4.920701 4.669569 2.114035 3.523753 0.000000 2.764715 2.181063 4.014372 3.531934 1.103900 4.238135 4.425659 5.765728 2.515060 3.107470 4.737840 4.625390 3.139387 4.378606 1.787430 0.000000 3.476549 2.186049 4.627841 4.128750 1.106008 5.008108 5.401368 6.631728 2.476822 2.523216 5.523093 4.836465 3.635827 4.604252 1.781702 1.795901 0.000000 2.858606 2.937049 2.211537 4.296054 4.047763 1.105147 4.994413 5.983258 2.135552 3.590604 3.104487 2.568572 4.931452 4.695119 4.950162 3.973180 4.498525 0.000000 2.765781 3.556964 2.180448 3.993197 4.438819 1.103940 4.146348 5.105262 3.196913 4.420700 2.514636 3.107547 4.706513 4.647141 5.138615 4.071183 5.196326 1.787175 0.000000 3.475718 4.141952 2.185066 4.610049 5.411719 1.106055 4.896381 5.563607 3.639624 4.650323 2.487120 2.521349 5.516951 4.871171 6.132769 5.342161 6.038457 1.782808 1.795527 0.000000 2.739874 4.044036 3.389677 2.212460 4.347868 4.239193 1.099892 2.134048 4.732126 4.664147 2.946739 4.278064 2.598162 3.121684 4.143764 4.165411 5.453359 4.988332 3.859024 4.954950 0.000000 4.539412 5.903460 4.687967 3.545896 6.465988 5.764713 2.144856 1.095788 6.637807 6.180981 3.802494 5.246438 4.098053 3.771035 6.106466 6.508303 7.535201 6.699712 5.594988 6.124195 2.485868 0.000000 4.014564 5.173419 4.117671 2.819112 5.946138 5.504907 2.145740 1.097726 5.973847 5.125914 3.396098 4.302491 3.463964 2.484275 5.565370 6.297565 6.904486 6.316688 5.686477 5.858036 3.119621 1.868264 0.000000 C7H15N 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,4.3/rA:23NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2584561 1.3270459 0.9192827 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= 3081 NPrTT= 15091 LenC2= 3012 LenP2D= 10704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.774536621373 -329.846156338260 -0.071619716887 -329.978602389074 -0.132446050814 -329.977908972248 0.000693416825 -329.980590972211 -0.002681999963 -329.980693548298 -0.000102576087 -329.980703799596 -0.000010251298 -329.980704712197 -0.000000912601 -329.980694236966 0.000010475231 -329.980694337953 -0.000000100987 -329.980694326849 0.000000011104 -329.980694342082 -0.000000015233 -329.980694342672 -0.000000000590 -329.980694342705 -0.000000000033 -329.980694342703 0.000000000003 -329.980694343 15 3.281377270610e+02 -1.536290646857e+03 4.927215174630e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19670560. IVT= 56404 IEndB= 56404 NGot= 402653184 MDV= 383958216 LenX= 383958216 LenY= 383945675 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19672101. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.47D-15 1.39D-09 XBig12= 1.18D+02 7.26D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.47D-15 1.39D-09 XBig12= 2.15D+01 1.79D+00. 69 vectors produced by pass 2 Test12= 3.47D-15 1.39D-09 XBig12= 8.26D-02 3.95D-02. 69 vectors produced by pass 3 Test12= 3.47D-15 1.39D-09 XBig12= 1.21D-05 4.68D-04. 23 vectors produced by pass 4 Test12= 3.47D-15 1.39D-09 XBig12= 6.58D-10 2.70D-06. 3 vectors produced by pass 5 Test12= 3.47D-15 1.39D-09 XBig12= 1.29D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 302 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.020 -4.296 78.974 -3.111 -0.292 70.370 160.297 -10.004 113.191 -10.863 0.775 117.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.600S 2017-06-12T05:32:06.000+02:00 -13.98094 -9.91667 -9.91306 -9.90929 -9.90115 -9.89008 -9.87919 -9.87651 -0.82905 -0.70393 -0.67985 -0.64943 -0.59557 -0.55329 -0.50899 -0.48966 -0.42897 -0.41589 -0.39858 -0.38985 -0.37685 -0.36948 -0.33565 -0.33397 -0.31603 -0.31358 -0.30532 -0.29528 -0.29345 -0.27985 -0.22405 -0.15671 -0.02350 0.09030 0.09167 0.10139 0.11497 0.12302 0.12641 0.13295 0.13623 0.15222 0.15827 0.16368 0.17478 0.17902 0.18513 0.19066 0.19330 0.19940 0.20860 0.21524 0.22811 0.24516 0.27200 0.27581 0.28045 0.29740 0.30433 0.31452 0.31663 0.32905 0.33776 0.36638 0.37705 0.38880 0.40323 0.41724 0.42621 0.45890 0.46968 0.49055 0.50463 0.52697 0.57939 0.60218 0.64981 0.74839 0.78997 0.83860 0.86894 0.88555 0.92338 0.92830 0.98180 0.99809 1.00862 1.03916 1.05232 1.06729 1.08168 1.10035 1.11409 1.12673 1.19044 1.20324 1.21910 1.27168 1.31204 1.37362 1.40579 1.51646 22.41121 22.51260 22.56671 22.61583 22.64801 22.65475 22.69241 31.54295 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 N C C C C C C C H H H H H H H H H H H H H H H -0.113873 -0.306800 -0.310151 -0.409607 -0.680437 -0.680294 -0.053839 -0.586865 0.203439 0.179510 0.224441 0.178424 0.208597 0.189215 0.207837 0.229434 0.207989 0.205743 0.228165 0.207673 0.238096 0.215899 0.217402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.113873 0.076149 0.092715 -0.011795 -0.035177 -0.038712 0.184256 -0.153563 0.00000 1.34349973e-01 -1.17164187e-02 3.06660898e-01 1.04019810e+02 -4.29636692e+00 7.89736574e+01 -3.11129901e+00 -2.92026284e-01 7.03703030e+01 -16.4853 -3.2236 -0.0004 -0.0002 0.0005 12.3307 51.3681 76.9309 83.2154 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 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 51.2359 76.9163 83.1141 87.4392 169.8449 209.5504 239.3200 266.4742 286.5661 398.0644 400.0606 450.4797 473.9999 613.7418 752.9861 796.5251 802.1753 896.3052 909.8010 945.3998 977.8709 994.8589 1014.2860 1065.1825 1075.4228 1086.4244 1101.3573 1149.6208 1164.4607 1200.7513 1250.8175 1271.8474 1279.8063 1288.0259 1345.3197 1364.1770 1373.5032 1386.4952 1387.6355 1426.0162 1457.0010 1464.7743 1468.2187 1473.7177 1479.0159 1487.3672 1492.3692 1656.4496 2839.9935 2844.3041 2858.9560 2983.6288 2983.8757 3009.5472 3029.9162 3036.2965 3074.4503 3076.6030 3083.9315 3090.8885 3091.9262 3104.2542 3194.4334 2.1728 2.1812 1.9042 2.2363 1.3809 1.2539 2.5339 1.7802 1.8974 2.6423 2.1981 2.7303 2.2632 1.5566 2.3990 1.1344 1.2064 1.7117 1.6882 1.3291 1.6843 2.2244 1.2180 2.3430 1.9673 2.0242 1.9040 1.8639 2.0916 2.3189 1.3426 1.2166 1.1763 1.2014 1.3595 1.3249 1.3538 1.2324 1.2331 1.2047 1.0835 1.0543 1.0489 1.0560 1.0592 1.0625 1.0730 4.7384 1.0723 1.0718 1.0703 1.0358 1.0359 1.0852 1.0876 1.0872 1.0984 1.0975 1.0599 1.1002 1.1002 1.0940 1.1141 0.0034 0.0076 0.0078 0.0101 0.0235 0.0324 0.0855 0.0745 0.0918 0.2467 0.2073 0.3264 0.2996 0.3455 0.8014 0.4241 0.4574 0.8102 0.8233 0.6999 0.9489 1.2971 0.7383 1.5663 1.3405 1.4077 1.3608 1.4514 1.6710 1.9699 1.2376 1.1595 1.1351 1.1743 1.4498 1.4527 1.5047 1.3958 1.3989 1.4434 1.3552 1.3327 1.3321 1.3512 1.3651 1.3849 1.4080 7.6602 5.0959 5.1086 5.1545 5.4325 5.4341 5.7913 5.8826 5.9051 6.1173 6.1208 5.9389 6.1928 6.1971 6.2113 6.6980 0.0154 0.4196 0.3988 0.3246 1.2838 0.0544 1.4062 0.7755 1.2972 3.8811 2.6841 5.3079 5.7369 7.2376 9.1231 6.5939 5.1353 5.0619 2.7210 80.4070 11.2178 9.3916 17.7000 30.5347 16.2688 4.4038 16.5810 4.0148 24.9090 25.0430 14.2979 1.8638 14.0405 21.5258 2.3797 4.4718 1.7976 21.4416 22.7001 11.8392 2.4138 5.5776 12.7361 2.0425 5.6361 9.3676 12.4943 9.8429 35.9445 46.8254 232.2006 42.2563 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