Gaussian 09 GINC-KIMIK2034 CBGUSER 000078477 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 173.06486099999995 0 1 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5800.inp" -scrdir="/scratch/" chk=000078477.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 8 23 24 5 11 12 6 7 9 13 10 14 9 10 15 16 17 18 19 20 21 22 1.6198 1.6199 1.8202 0.981 0.981 1.4106 1.4493 1.4495 1.3948 1.3949 1.3949 1.0862 1.3948 1.0864 1.3948 1.3948 1.0875 1.087 1.0959 1.0957 1.0951 1.0959 1.0958 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 5 11 4 4 6 5 5 9 5 5 10 1 1 9 6 6 8 7 7 8 4 4 4 17 17 18 4 4 4 20 20 21 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 8 8 23 24 11 12 12 6 7 7 9 13 13 10 14 14 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 97.6083 99.0297 99.0366 110.3398 110.3391 120.4279 120.4099 119.1591 119.9832 120.0109 120.0059 119.9915 121.8506 118.154 119.9952 121.8055 118.1933 119.9978 120.0029 119.9993 120.0048 118.5936 121.4016 120.0033 117.9971 121.9935 111.4947 111.1154 110.7574 106.6689 109.1308 107.5039 111.4659 111.147 110.7486 106.6979 109.1316 107.4812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 2 8 2 2 3 3 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 10 10 1 1 9 9 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 2 2 3 3 8 8 8 8 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 23 23 24 24 9 10 9 10 6 7 6 7 17 18 19 17 18 19 20 21 22 20 21 22 9 13 9 13 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 69.7968 170.2643 -69.8237 -170.2852 -149.9971 30.0159 -50.731 129.2821 -29.9961 150.0262 149.359 -30.6187 -41.9369 -160.7889 79.7939 138.7 19.848 -99.5692 -42.0356 -160.926 79.6704 137.3276 18.4372 -100.9664 -179.9622 -0.6899 0.0155 179.2878 179.9731 -0.9314 -0.0047 179.0909 -0.016 -179.9198 -179.3149 0.7813 -0.0057 179.1115 -179.1336 -0.0164 -179.9813 -0.0802 0.0057 179.9067 179.9921 0.9112 0.0052 -179.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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= 5050 NPrTT= 25040 LenC2= 4624 LenP2D= 15608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00856 0.01023 0.01042 0.01294 0.01634 0.01773 0.02009 0.02151 0.02156 0.02157 0.02165 0.02171 0.02204 0.02223 0.03141 0.07248 0.07256 0.07518 0.07535 0.11043 0.12681 0.14864 0.15931 0.15987 0.15994 0.15999 0.16000 0.16001 0.16005 0.16043 0.16073 0.16153 0.17018 0.20419 0.22007 0.22964 0.23529 0.24248 0.24870 0.24997 0.27154 0.28110 0.29987 0.34110 0.34140 0.34158 0.34191 0.34229 0.34421 0.35108 0.35178 0.35400 0.35520 0.38449 0.38999 0.42217 0.42891 0.45298 0.46423 0.46493 0.46890 0.47526 0.47928 0.51189 0.51298 RFO step: Lambda=-1.81922528D-07. 1 2 0.00077727 0.00000060 0.00000050 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.37988 3.37905 3.50110 1.87365 1.87323 2.64139 2.77416 2.77413 2.70789 2.70801 2.65593 2.06650 2.65580 2.06635 2.67766 2.67787 2.06913 2.06944 2.09612 2.08143 2.09642 2.09668 2.08142 2.09591 1.84241 1.65690 1.65580 1.94546 1.94627 2.09584 2.09611 2.09112 2.11533 2.11527 2.05258 2.10983 2.10146 2.07187 2.10958 2.10181 2.07175 2.10870 2.10493 2.06859 2.11275 2.08624 2.08365 2.11297 2.08462 2.08501 1.95078 1.91030 1.95255 1.88248 1.88215 1.88300 1.95367 1.91019 1.95002 1.88264 1.88214 1.88258 1.76024 -2.83942 -1.75605 2.84277 -2.49758 0.69208 -0.64547 2.54419 0.00893 -3.12701 3.13380 -0.00214 -1.05658 -3.14091 1.05616 2.10169 0.01735 -2.06876 -1.06725 3.12964 1.04574 2.05767 -0.02863 -2.11253 3.13544 -0.01537 -0.01161 3.12076 -3.13532 0.01643 0.01173 -3.11970 0.00323 3.10904 -3.12930 -0.02348 -0.00348 -3.10818 3.12812 0.02342 -3.08917 0.08814 0.00533 -3.10054 3.08941 -0.08908 -0.00520 3.09949 0.00011 0.00015 -0.00005 0.00000 0.00003 0.00009 -0.00003 -0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00006 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00060 0.00060 -0.00024 0.00011 0.00009 0.00004 0.00006 0.00002 -0.00002 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00005 0.00007 0.00011 -0.00056 -0.00061 0.00012 -0.00002 -0.00008 0.00008 -0.00008 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00004 -0.00004 0.00000 0.00004 0.00005 0.00001 -0.00006 -0.00003 0.00004 -0.00002 0.00005 0.00003 -0.00083 -0.00069 0.00074 0.00063 -0.00006 -0.00016 0.00001 -0.00009 -0.00068 -0.00050 -0.00009 0.00010 0.00001 0.00002 0.00004 -0.00058 -0.00057 -0.00056 -0.00078 -0.00069 -0.00074 -0.00018 -0.00010 -0.00014 0.00010 0.00003 -0.00008 -0.00015 -0.00013 0.00008 0.00005 0.00026 0.00007 0.00002 0.00014 0.00008 -0.00002 0.00002 -0.00022 -0.00018 -0.00013 -0.00008 -0.00003 0.00002 0.00010 0.00007 0.00001 -0.00003 0.00014 0.00021 -0.00010 -0.00004 0.00002 0.00015 -0.00013 -0.00014 -0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00006 0.00001 0.00002 0.00005 -0.00024 0.00014 0.00007 0.00001 0.00007 -0.00019 -0.00014 0.00035 -0.00005 0.00004 0.00002 -0.00002 0.00007 -0.00005 -0.00001 0.00010 -0.00009 0.00003 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00005 0.00005 0.00008 -0.00010 0.00013 0.00010 0.00000 -0.00023 0.00002 -0.00007 0.00009 0.00020 -0.00003 -0.00021 0.00008 0.00017 -0.00032 -0.00046 -0.00024 0.00025 -0.00045 0.00003 0.00106 -0.00012 0.00191 0.00073 -0.00060 -0.00071 -0.00044 -0.00144 -0.00155 -0.00128 -0.00082 -0.00104 -0.00079 0.00002 -0.00020 0.00005 -0.00072 -0.00023 0.00042 0.00092 0.00051 0.00068 -0.00063 -0.00046 0.00021 -0.00025 -0.00028 -0.00074 0.00022 0.00016 0.00006 -0.00001 -0.00014 0.00031 -0.00062 -0.00017 -0.00007 0.00000 0.00041 0.00047 0.00074 0.00080 -0.00034 0.00007 0.00011 0.00019 -0.00007 -0.00012 -0.00005 -0.00009 0.00001 -0.00006 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00019 0.00021 0.00018 -0.00055 -0.00054 -0.00007 -0.00017 0.00026 0.00003 -0.00005 0.00002 0.00000 0.00007 -0.00006 0.00000 0.00006 -0.00007 0.00005 -0.00001 -0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00009 0.00007 0.00003 -0.00014 0.00013 0.00014 0.00005 -0.00022 -0.00005 -0.00010 0.00013 0.00017 0.00001 -0.00018 -0.00075 -0.00052 0.00042 0.00017 -0.00030 0.00009 -0.00045 -0.00006 0.00038 -0.00062 0.00182 0.00083 -0.00058 -0.00069 -0.00040 -0.00202 -0.00212 -0.00184 -0.00160 -0.00173 -0.00153 -0.00017 -0.00029 -0.00009 -0.00062 -0.00019 0.00034 0.00077 0.00038 0.00076 -0.00058 -0.00021 0.00028 -0.00023 -0.00014 -0.00065 0.00021 0.00018 -0.00016 -0.00019 -0.00028 0.00023 -0.00066 -0.00015 0.00004 0.00006 0.00041 0.00044 3.38062 3.37985 3.50076 1.87372 1.87334 2.64158 2.77409 2.77401 2.70784 2.70793 2.65594 2.06644 2.65585 2.06631 2.67764 2.67789 2.06913 2.06942 2.09615 2.08141 2.09644 2.09668 2.08144 2.09594 1.84222 1.65711 1.65598 1.94491 1.94573 2.09577 2.09594 2.09138 2.11536 2.11522 2.05260 2.10982 2.10153 2.07181 2.10958 2.10188 2.07168 2.10875 2.10491 2.06854 2.11278 2.08620 2.08364 2.11299 2.08453 2.08508 1.95082 1.91016 1.95268 1.88262 1.88220 1.88278 1.95363 1.91009 1.95015 1.88282 1.88216 1.88240 1.75949 -2.83993 -1.75563 2.84294 -2.49788 0.69217 -0.64592 2.54413 0.00931 -3.12762 3.13562 -0.00131 -1.05716 3.14158 1.05576 2.09967 0.01523 -2.07059 -1.06886 3.12791 1.04421 2.05750 -0.02892 -2.11262 3.13482 -0.01556 -0.01127 3.12153 -3.13494 0.01719 0.01115 -3.11991 0.00350 3.10881 -3.12944 -0.02414 -0.00327 -3.10800 3.12796 0.02323 -3.08945 0.08837 0.00467 -3.10069 3.08944 -0.08902 -0.00479 3.09993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000027 0.004419 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.089442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 8 23 24 5 11 12 6 7 9 13 10 14 9 10 15 16 17 18 19 20 21 22 1.7886 1.7881 1.8527 0.9915 0.9913 1.3978 1.468 1.468 1.433 1.433 1.4055 1.0935 1.4054 1.0935 1.417 1.4171 1.0949 1.0951 1.1092 1.1014 1.1094 1.1095 1.1014 1.1091 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 2 2 3 1 1 5 5 11 4 4 6 5 5 9 5 5 10 1 1 9 6 6 8 7 7 8 4 4 4 17 17 18 4 4 4 20 20 21 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 8 8 23 24 11 12 12 6 7 7 9 13 13 10 14 14 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 105.5623 94.9332 94.8704 111.4669 111.5129 120.083 120.098 119.8121 121.1992 121.1959 117.6041 120.8841 120.4047 118.7091 120.8701 120.425 118.7024 120.8194 120.6035 118.5214 121.0516 119.5329 119.3841 121.0645 119.4399 119.4622 111.7716 109.452 111.8728 107.8582 107.8393 107.8882 111.9371 109.4457 111.7281 107.8675 107.8388 107.8637 -DE/DX = 0.0|-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 = 0.0001|-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|-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 3 8 2 8 2 2 3 3 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 10 10 1 1 9 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 2 2 3 3 8 8 8 8 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 23 23 24 24 9 10 9 10 6 7 6 7 17 18 19 17 18 19 20 21 22 20 21 22 9 13 9 13 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 100.854 -162.6865 -100.6145 162.8787 -143.1008 39.6535 -36.9829 145.7714 0.5117 -179.1643 179.5536 -0.1224 -60.5375 180.0389 60.5138 120.4178 0.9942 -118.5309 -61.149 179.3152 59.9163 117.8956 -1.6402 -121.0392 179.6477 -0.8807 -0.6651 178.8066 -179.6406 0.9416 0.6721 -178.7457 0.1849 178.1349 -179.2955 -1.3456 -0.1993 -178.0858 179.2283 1.3419 -176.9967 5.0503 0.3053 -177.6477 177.0099 -5.1041 -0.2981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.06486099999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.619818 0.000000 1.619871 2.437745 0.000000 6.020431 6.475497 6.475499 0.000000 4.609866 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-3.6425 -2375.6365 -556.9147 -192.2216 -52.4297 -167.8540 -5.4772 -11.4099 -37.0595 -1.7993 -639.6465 -613.7085 -132.4447 0.8580 -5.6125 -6.9499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.06486099999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.788555 0.000000 1.788114 2.848213 0.000000 6.120911 6.555339 6.554872 0.000000 4.723412 5.219235 5.218628 1.397763 0.000000 4.166830 5.040655 4.292085 2.466209 1.432952 0.000000 4.164887 4.304850 5.050398 2.466228 1.433020 2.451503 0.000000 1.852703 2.683533 2.681865 4.269679 2.871924 2.457136 2.457331 0.000000 2.851355 3.948471 2.940549 3.748856 2.469049 1.405459 2.819138 1.416955 0.000000 2.848463 2.959363 3.960562 3.748704 2.468879 2.818842 1.405391 1.417067 2.435848 0.000000 6.974185 7.613921 7.122796 1.468020 2.483126 2.876272 3.807983 5.164200 4.281682 4.951716 0.000000 6.973097 7.132111 7.621987 1.468007 2.483301 3.808087 2.876537 5.164503 4.952078 4.281874 2.540264 0.000000 5.006527 5.998310 4.849554 2.722243 2.198936 1.093544 3.452783 3.436011 2.155858 3.912046 2.528264 4.184188 0.000000 5.003378 4.868470 6.013105 2.722571 2.199151 3.452823 1.093467 3.436046 3.912248 2.155660 4.184409 2.528999 4.375314 0.000000 2.974441 4.320185 2.514042 4.629217 3.456597 2.165942 3.913630 2.174660 1.094936 3.428641 4.909069 5.925499 2.470587 5.006563 0.000000 2.970978 2.551880 4.342156 4.628343 3.455985 3.913475 2.165013 2.175743 3.429290 1.095101 5.924582 4.908226 5.006515 2.468900 4.334729 0.000000 6.932113 7.808656 7.077122 2.143219 2.820484 2.864020 4.180021 5.206198 4.195968 5.178354 1.109220 3.289435 2.323846 4.684926 4.690602 6.195522 0.000000 8.011097 8.567111 8.204550 2.108365 3.388554 3.961632 4.574503 6.180875 5.366010 5.830156 1.101445 2.575486 3.616480 4.734853 6.010513 6.735248 1.786862 0.000000 6.960220 7.575345 6.844377 2.144588 2.821955 2.871822 4.173984 5.211325 4.204726 5.176377 1.109378 3.279185 2.328029 4.668461 4.689536 6.180908 1.793053 1.787331 0.000000 6.967207 6.857483 7.603160 2.145472 2.827503 4.180024 2.878921 5.219821 5.184101 4.212850 3.276069 1.109514 4.673152 2.333808 6.189116 4.696214 4.165915 3.339687 3.744498 0.000000 8.010057 8.212777 8.574198 2.108271 3.388571 4.574418 3.961807 6.180975 5.830284 5.366073 2.575495 1.101442 4.734405 3.617239 6.736127 6.009642 3.350648 2.133659 3.348682 1.787203 0.000000 6.922520 7.090759 7.804575 2.142588 2.815836 4.174771 2.858050 5.199107 5.172073 4.188991 3.292608 1.109109 4.680369 2.319991 6.189546 4.682760 3.779378 3.359491 4.168776 1.793068 1.786832 0.000000 2.340927 0.991492 3.367502 7.506733 6.171631 5.990407 5.202521 3.584689 4.849332 3.841049 8.584356 8.035724 6.939929 5.693674 5.134251 3.282805 8.753059 9.534813 8.562407 7.746215 9.125441 7.931514 0.000000 2.340933 3.365882 0.991272 7.507041 6.171776 5.194082 5.997930 3.583759 3.829024 4.858053 8.029262 8.591257 5.680664 6.951363 3.257891 5.150858 7.920830 9.119690 7.737662 8.588998 9.541051 8.746219 3.634483 0.000000 2.0971444 0.3744863 0.3273899 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= 147 147 148 148 148 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 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= 5050 NPrTT= 25040 LenC2= 4609 LenP2D= 15492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.09D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -857.349620507791 -857.391055644112 -0.041435136321 -857.679712110853 -0.288656466741 -857.691405115958 -0.011693005106 -857.697319219077 -0.005914103118 -857.698876736628 -0.001557517552 -857.698915523638 -0.000038787010 -857.698921341515 -0.000005817876 -857.698956431831 -0.000035090317 -857.698956494839 -0.000000063007 -857.698956556178 -0.000000061339 -857.698956650416 -0.000000094238 -857.698956653245 -0.000000002829 -857.698956653373 -0.000000000128 -857.698956653396 -0.000000000023 -857.698956653408 -0.000000000012 -857.698956653 16 8.553761132820e+02 -3.604751449180e+03 1.098565495424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20169386e-01 -3.85578959e-02 -2.90715219e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027780371 0.033675036 0.110332030 0.017193029 -0.083935007 -0.029131445 0.017267101 0.054202713 -0.071510993 0.006746466 0.000369323 0.001015917 -0.039419396 -0.001704704 -0.004248703 0.009489878 0.019681879 0.002561271 0.010418183 -0.017543940 -0.000420631 0.012523393 -0.002568907 -0.001488094 -0.003919875 0.009766343 0.002447883 -0.005465227 -0.010783522 0.002014575 -0.001167050 0.003358317 -0.003130259 -0.001423201 -0.003620447 0.002733360 -0.005208308 0.003036177 -0.001076477 -0.005085534 -0.003352742 -0.000090741 0.004717342 0.003843233 -0.001562625 0.006561919 -0.002621169 -0.000730335 0.003893115 0.003643873 0.004678434 -0.004430659 -0.003744979 -0.000260194 -0.002870082 0.011835056 -0.004114755 0.004896420 -0.003374574 -0.003896337 -0.004546288 0.003485789 -0.000527631 -0.002783386 -0.011999975 0.003386332 0.004763097 -0.014987411 0.000657530 0.005629431 0.013339636 -0.007638110 0.110332030 0.021983018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.748510871138 -857.748535257506 -0.000024386369 -857.748530140836 0.000005116670 -857.748537775123 -0.000007634287 -857.748537878480 -0.000000103357 -857.748537906390 -0.000000027909 -857.748537907639 -0.000000001249 -857.748537907747 -0.000000000108 -857.748537907769 -0.000000000022 -857.748537907764 0.000000000005 -857.748537908 10 8.541790455028e+02 -3.565612121507e+03 1.079855746705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -76.397142 -18.758985 -18.758657 -14.021647 -9.941151 -9.930017 -9.929986 -9.896163 -9.895779 -9.891650 -9.891156 -9.891045 -6.369508 -4.588749 -4.586462 -4.579117 -0.913692 -0.891975 -0.865870 -0.758634 -0.678213 -0.674695 -0.653087 -0.609671 -0.556422 -0.537706 -0.503692 -0.470915 -0.445160 -0.425621 -0.413829 -0.406756 -0.393136 -0.372024 -0.370669 -0.367235 -0.364627 -0.353155 -0.339441 -0.317551 -0.307984 -0.299634 -0.285692 -0.265984 -0.248304 -0.239162 -0.214219 -0.201431 -0.160250 -0.037187 -0.026284 -0.004344 0.014825 0.067979 0.070702 0.083939 0.091618 0.092330 0.095915 0.116205 0.120018 0.137759 0.141460 0.141820 0.161351 0.166356 0.184178 0.186671 0.216320 0.217114 0.222162 0.238425 0.250531 0.281653 0.304376 0.308282 0.320957 0.325836 0.336642 0.348372 0.352175 0.365326 0.379248 0.379635 0.393176 0.394381 0.411407 0.412157 0.421405 0.430261 0.437150 0.439395 0.446206 0.468980 0.482298 0.505070 0.507821 0.544087 0.568503 0.602471 0.629676 0.646317 0.662621 0.664773 0.674298 0.687815 0.723015 0.727808 0.767355 0.783389 0.791885 0.844096 0.862507 0.877554 0.907884 0.942000 0.976684 0.990157 0.992069 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S 0.74261 1.22673 0.96105 1.02218 1.06888 0.74748 1.83224 1.82004 1.82950 0.16536 0.16980 0.16663 0.58228 0.40960 0.53901 0.34502 0.15705 0.39501 1.13246 0.85944 0.94411 0.96458 1.08427 1.11609 1.20306 0.37882 0.45851 0.54697 1.13246 0.85945 0.94381 0.96443 1.08792 1.09382 1.22265 0.38334 0.44363 0.55815 1.15906 0.83124 0.80685 0.69950 0.94292 0.92807 1.22710 0.08210 0.04003 0.43792 1.17443 0.81410 0.76797 0.32081 0.83006 0.94826 0.78381 -0.08508 -0.16189 0.19379 1.17431 0.81410 0.74606 0.52635 0.91744 0.90927 0.80856 0.03948 0.11585 0.28875 1.17431 0.81411 0.74614 0.52587 0.91662 0.90967 0.80901 0.03713 0.11801 0.28933 1.17432 0.81409 0.73398 0.62979 0.88964 0.91592 0.81993 0.02344 0.02957 0.27659 1.17441 0.81401 0.75466 0.54850 0.91999 0.94159 0.74006 -0.03301 0.15381 0.22336 1.17441 0.81401 0.75472 0.54657 0.92060 0.94015 0.74082 -0.02364 0.14981 0.22064 1.17426 0.81439 0.73344 0.70459 0.90162 0.83191 0.95148 0.19671 0.12089 0.21730 1.17426 0.81439 0.73344 0.70456 0.90423 0.83010 0.95068 0.19856 0.11956 0.21676 0.51801 0.24619 0.51804 0.24616 0.51346 0.22920 0.51384 0.23200 0.51092 0.25506 0.51351 0.27103 0.51072 0.25359 0.51070 0.25394 0.51352 0.27100 0.51094 0.25484 0.48313 0.16597 0.48308 0.16538 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 P O O N C C C C C C C C H H H H H H H H H H H H 0.819523 -0.688306 -0.689654 -0.154798 0.413748 -0.340179 -0.340197 -0.307276 -0.237388 -0.238102 -0.646597 -0.646540 0.235799 0.235807 0.257341 0.254165 0.234014 0.215459 0.235690 0.235356 0.215484 0.234213 0.350894 0.351543 0.00000 -7.68194219e-01 -3.40085036e-02 5.25591151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9526 -0.0864 1.3359 2.3674 -48.5373 -71.4941 -86.5732 0.0402 5.0203 0.5637 20.3309 -2.6259 -17.7050 0.0402 5.0203 0.5637 6.8427 4.0227 -1.7682 -11.5475 1.3845 0.9325 -28.5618 2.1270 2.9502 0.9729 -2532.7857 -624.8712 -159.9467 -6.7770 -27.0291 -10.0935 -6.9126 -19.6902 -10.2149 -558.0479 -658.0626 -144.5202 5.5012 2.1206 -3.2336 0 -857.7485379 5.133E-9 5.076E-5 15.1155289,-1.9523038,-13.1632251,0.0299235,3.7324678,0.4190974 C01 [X(C8H12N1O2P1)] -0.7681942 -0.0340085 0.5255912 @ -0.000117224 -0.000035839 0.000151897 0.000023552 -0.000079226 -0.000084795 0.000014178 0.000107537 -0.000104091 -0.000221195 -0.000011669 -0.000053974 0.000130675 -0.000011283 -0.000054538 -0.000040415 0.000003627 -0.000016684 -0.000069206 0.000016095 0.000029367 0.000053289 0.000028840 -0.000008575 0.000014277 -0.000028808 0.000066129 0.000033242 -0.000001552 0.000002308 0.000066448 -0.000027528 0.000042458 0.000079619 0.000021903 0.000007057 0.000014933 -0.000014583 0.000020076 0.000012818 0.000005437 -0.000008494 -0.000002579 0.000004120 -0.000008086 -0.000009890 0.000002041 0.000000640 0.000002384 -0.000005388 0.000010507 0.000004893 -0.000008141 -0.000023513 -0.000021569 0.000024726 -0.000013661 0.000020525 0.000004908 -0.000000887 -0.000005978 0.000006281 0.000017781 -0.000018238 -0.000026650 0.000007218 0.000011479 0.000016593 0.000002562 0.000023983 0.000008559 0.000019298 173.06486099999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078477 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.06486099999995 0 1 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26118.inp" -scrdir="/scratch/" chk=000078477-Freq.chk nprocshared=8 mem=31GB #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 000078477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000053 0.075535 0.019705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.254764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.8287951539 152 348 152 49 49 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 0 173.06486099999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.788555 0.000000 1.788114 2.848212 0.000000 6.120912 6.555339 6.554872 0.000000 4.723412 5.219235 5.218627 1.397763 0.000000 4.166831 5.040655 4.292085 2.466209 1.432952 0.000000 4.164887 4.304850 5.050397 2.466228 1.433019 2.451502 0.000000 1.852703 2.683533 2.681865 4.269679 2.871923 2.457137 2.457331 0.000000 2.851355 3.948471 2.940549 3.748856 2.469049 1.405459 2.819138 1.416955 0.000000 2.848463 2.959363 3.960562 3.748704 2.468878 2.818842 1.405391 1.417067 2.435847 0.000000 6.974186 7.613922 7.122796 1.468021 2.483126 2.876272 3.807983 5.164200 4.281683 4.951717 0.000000 6.973097 7.132111 7.621986 1.468006 2.483301 3.808086 2.876537 5.164502 4.952077 4.281873 2.540264 0.000000 5.006527 5.998310 4.849553 2.722244 2.198937 1.093544 3.452783 3.436011 2.155858 3.912046 2.528264 4.184188 0.000000 5.003378 4.868470 6.013105 2.722571 2.199150 3.452823 1.093467 3.436045 3.912248 2.155660 4.184409 2.528998 4.375314 0.000000 2.974441 4.320184 2.514041 4.629218 3.456597 2.165943 3.913630 2.174660 1.094936 3.428641 4.909070 5.925499 2.470587 5.006563 0.000000 2.970978 2.551880 4.342156 4.628344 3.455985 3.913476 2.165013 2.175743 3.429290 1.095101 5.924583 4.908226 5.006516 2.468900 4.334729 0.000000 6.932113 7.808657 7.077122 2.143220 2.820485 2.864020 4.180021 5.206197 4.195969 5.178354 1.109219 3.289435 2.323846 4.684926 4.690603 6.195523 0.000000 8.011097 8.567111 8.204549 2.108365 3.388554 3.961632 4.574503 6.180875 5.366010 5.830155 1.101445 2.575486 3.616481 4.734852 6.010513 6.735248 1.786862 0.000000 6.960220 7.575346 6.844377 2.144588 2.821956 2.871822 4.173983 5.211325 4.204726 5.176377 1.109378 3.279185 2.328029 4.668461 4.689536 6.180908 1.793053 1.787331 0.000000 6.967207 6.857484 7.603160 2.145471 2.827502 4.180024 2.878921 5.219821 5.184101 4.212850 3.276069 1.109513 4.673153 2.333808 6.189116 4.696215 4.165915 3.339687 3.744498 0.000000 8.010057 8.212777 8.574197 2.108271 3.388571 4.574417 3.961807 6.180974 5.830284 5.366072 2.575495 1.101442 4.734405 3.617238 6.736127 6.009642 3.350648 2.133659 3.348682 1.787203 0.000000 6.922520 7.090759 7.804575 2.142588 2.815836 4.174771 2.858051 5.199107 5.172073 4.188991 3.292609 1.109110 4.680370 2.319991 6.189546 4.682760 3.779378 3.359491 4.168776 1.793068 1.786832 0.000000 2.340927 0.991492 3.367502 7.506733 6.171630 5.990407 5.202521 3.584690 4.849333 3.841049 8.584356 8.035724 6.939929 5.693674 5.134251 3.282806 8.753060 9.534813 8.562408 7.746215 9.125441 7.931515 0.000000 2.340933 3.365882 0.991273 7.507041 6.171776 5.194082 5.997929 3.583760 3.829024 4.858053 8.029263 8.591257 5.680664 6.951363 3.257891 5.150859 7.920831 9.119690 7.737663 8.588998 9.541051 8.746219 3.634483 0.000000 C8H12NO2P 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 0 173.06486099999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:24POONC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1;s6s8;s7s8;s4;s4;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0971446 0.3744863 0.3273899 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= 5050 NPrTT= 25040 LenC2= 4609 LenP2D= 15492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.09D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -857.388084980835 -857.342931094365 0.045153886470 -857.711947542882 -0.369016448517 -857.735726663630 -0.023779120748 -857.748194967038 -0.012468303409 -857.748596605077 -0.000401638039 -857.748632533412 -0.000035928335 -857.748647769677 -0.000015236265 -857.748649282852 -0.000001513175 -857.748529357111 0.000119925741 -857.748529420544 -0.000000063433 -857.748529579266 -0.000000158722 -857.748529765576 -0.000000186310 -857.748529773966 -0.000000008389 -857.748529774407 -0.000000000442 -857.748529774476 -0.000000000069 -857.748529774528 -0.000000000052 -857.748529774514 0.000000000014 -857.748529775 18 8.541790634442e+02 -3.565612155674e+03 1.079855767302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 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= 6.73D-15 1.33D-09 XBig12= 4.95D+02 1.84D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 1.12D+02 2.74D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 7.65D-01 1.38D-01. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 4.64D-04 2.80D-03. 47 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 9.05D-08 3.67D-05. 8 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 3.35D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 8.63D-16 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.743 0.122 124.684 3.282 -0.036 67.129 366.289 0.260 260.557 6.050 -0.170 110.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.600S 2017-06-13T10:19:36.000+02:00 -76.39714 -18.75898 -18.75866 -14.02165 -9.94115 -9.93002 -9.92999 -9.89616 -9.89578 -9.89165 -9.89116 -9.89104 -6.36951 -4.58875 -4.58646 -4.57912 -0.91369 -0.89197 -0.86587 -0.75863 -0.67821 -0.67469 -0.65309 -0.60967 -0.55642 -0.53771 -0.50369 -0.47092 -0.44516 -0.42562 -0.41383 -0.40676 -0.39314 -0.37202 -0.37067 -0.36723 -0.36463 -0.35315 -0.33944 -0.31755 -0.30798 -0.29963 -0.28569 -0.26598 -0.24830 -0.23916 -0.21422 -0.20143 -0.16025 -0.03719 -0.02628 -0.00434 0.01483 0.06798 0.07070 0.08394 0.09162 0.09233 0.09592 0.11621 0.12002 0.13776 0.14146 0.14183 0.16135 0.16636 0.18418 0.18667 0.21632 0.21711 0.22216 0.23842 0.25053 0.28165 0.30437 0.30828 0.32096 0.32583 0.33664 0.34837 0.35218 0.36533 0.37925 0.37964 0.39318 0.39438 0.41140 0.41215 0.42140 0.43026 0.43715 0.43940 0.44620 0.46898 0.48230 0.50507 0.50782 0.54408 0.56851 0.60247 0.62968 0.64631 0.66262 0.66477 0.67430 0.68782 0.72302 0.72780 0.76735 0.78339 0.79188 0.84410 0.86251 0.87755 0.90788 0.94200 0.97668 0.99016 0.99207 1.00771 1.04138 1.05142 1.05470 1.07552 1.08819 1.10503 1.12554 1.15705 1.15969 1.29678 1.30890 1.31652 1.38922 1.46912 1.55089 1.61695 4.63596 4.70971 4.72668 6.25756 22.31840 22.52589 22.56950 22.58360 22.58616 22.65294 22.73588 22.79724 31.55296 41.38993 41.49547 166.61766 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 P O O N C C C C C C C C H H H H H H H H H H H H 0.819512 -0.688314 -0.689642 -0.154815 0.413752 -0.340181 -0.340166 -0.307261 -0.237423 -0.238087 -0.646570 -0.646553 0.235788 0.235801 0.257347 0.254161 0.234007 0.215453 0.235685 0.235364 0.215486 0.234219 0.350899 0.351539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O N C C C C C C C C 0.819512 -0.337416 -0.338102 -0.154815 0.413752 -0.104393 -0.104364 -0.307261 0.019924 0.016073 0.038575 0.038515 0.00000 7.66377322e-01 -6.77376527e-03 -5.29348024e-01 2.11743062e+02 1.22057646e-01 1.24684215e+02 3.28229903e+00 -3.61780172e-02 6.71294942e+01 -14.5075 -14.0839 -2.6027 -0.0025 -0.0020 -0.0019 23.8953 64.0689 77.5755 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 22.9829 64.0680 77.4818 99.1214 126.2942 163.7498 193.7195 216.9094 218.7786 273.0253 305.2614 307.0819 388.0030 395.0121 413.8358 428.8201 460.9539 475.8340 523.4298 598.7068 624.5182 638.5913 657.2897 722.6378 750.3668 804.3406 815.4156 937.1287 942.7781 953.7310 990.1220 1004.0840 1028.1141 1056.1972 1102.3941 1108.4403 1109.8945 1130.2851 1164.8995 1206.3895 1261.1435 1307.8077 1359.0027 1371.0558 1421.5442 1437.0841 1456.6346 1463.6661 1474.7050 1491.3068 1500.1588 1517.4882 1553.1131 1619.8059 2937.8505 2946.0671 3003.4105 3005.9976 3093.6585 3104.0632 3142.4523 3144.0247 3165.2490 3169.5104 3575.3194 3579.1189 4.7931 4.3713 2.3124 1.5915 5.0575 2.7231 1.1248 4.0540 4.2226 5.1773 2.6379 3.3391 1.5767 4.1823 2.8542 1.1835 3.2665 3.4904 2.4651 4.4659 7.7649 13.3173 14.3465 3.2779 5.5822 1.2543 1.8607 1.6863 2.0838 1.3504 3.6416 1.0906 1.1689 1.4913 3.1204 1.2403 1.3191 1.4550 1.6437 1.1378 2.9054 1.4030 2.9319 4.7116 2.1228 1.5179 1.2239 1.0400 1.0461 1.0804 1.3347 1.7868 6.6727 5.9561 1.0368 1.0395 1.0991 1.1030 1.0962 1.0940 1.0874 1.0872 1.0945 1.0957 1.0663 1.0664 0.0015 0.0106 0.0082 0.0092 0.0475 0.0430 0.0249 0.1124 0.1191 0.2274 0.1448 0.1855 0.1399 0.3845 0.2880 0.1282 0.4089 0.4656 0.3979 0.9432 1.7843 3.1997 3.6518 1.0085 1.8519 0.4781 0.7289 0.8725 1.0913 0.7237 2.1034 0.6478 0.7279 0.9802 2.2342 0.8979 0.9574 1.0952 1.3142 0.9757 2.7226 1.4139 3.1904 5.2183 2.5274 1.8470 1.5300 1.3127 1.3404 1.4157 1.7697 2.4242 9.4832 9.2074 5.2722 5.3156 5.8415 5.8725 6.1812 6.2107 6.3267 6.3319 6.4608 6.4850 8.0308 8.0483 0.1601 7.4117 0.0229 1.7101 2.6182 5.2957 0.0076 5.8082 0.2598 2.0655 16.4663 22.3456 36.9586 25.2289 1.0439 129.9407 15.7197 10.9722 25.1943 4.8131 21.6568 118.9467 118.1678 0.0100 3.1332 0.3109 91.6437 11.5934 6.9180 0.0323 2.3978 105.0437 63.8439 26.0480 84.2267 0.0291 1.4738 1.3248 3.0335 29.0232 29.6745 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