Gaussian 09 GINC-KIMIK2070 CBGUSER 000178210 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.6009095999999 0 1 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15241.inp" -scrdir="/scratch/" chk=000178210.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 000178210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 19 19 19 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 0 1 1 1 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 6 7 7 7 8 8 10 10 12 12 12 13 15 15 15 11 9 11 14 14 14 13 9 12 13 9 10 11 14 16 17 18 15 19 20 21 1.7092 1.6913 1.7149 1.3714 1.3715 1.3703 1.2339 1.4282 1.472 1.4125 1.2796 1.3812 1.3792 1.4777 1.0954 1.0952 1.0895 1.5122 1.0932 1.0932 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 9 2 2 7 8 8 11 1 1 2 7 7 7 16 16 17 6 6 7 3 3 3 4 4 5 13 13 13 19 19 20 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 13 10 7 8 8 11 14 14 2 10 10 16 17 18 17 18 18 7 15 15 4 5 10 5 10 10 19 20 21 20 21 21 87.4013 119.4076 119.4111 121.1813 106.7886 114.0736 120.3053 125.621 115.9083 117.8676 126.2242 120.8206 129.5827 109.5965 109.7893 109.6993 113.7628 111.3771 105.9124 106.2337 126.1547 117.7392 116.0781 104.5056 104.9592 114.1594 104.9522 114.1139 113.1564 110.4927 110.6284 109.1345 111.3465 107.5115 107.6086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 12 12 13 13 9 9 9 13 13 13 9 9 12 12 10 10 9 9 8 8 14 14 8 8 8 11 11 11 6 6 6 7 7 7 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 9 9 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 8 1 10 2 8 2 8 16 17 18 16 17 18 6 15 6 15 2 7 11 14 1 2 1 2 3 4 5 3 4 5 19 20 21 19 20 21 -179.9781 -0.0555 179.8832 0.0605 -0.0868 179.9954 179.9211 0.0032 60.6546 -62.0487 179.1302 -119.3534 117.9433 -0.8778 -0.0005 178.0215 -179.9925 -1.9705 0.0294 179.9425 0.0231 -179.98 -179.8643 -0.0618 0.139 179.9415 -179.988 -59.8853 60.0416 0.0086 120.1113 -119.9618 -118.1467 118.0798 -0.1331 63.6577 -60.1158 -178.3287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30712 LenC2= 5295 LenP2D= 17191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.28D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00605 0.00723 0.01060 0.01129 0.01203 0.01516 0.01625 0.01897 0.02076 0.02143 0.02525 0.03663 0.06911 0.07357 0.07366 0.07606 0.08635 0.10738 0.11031 0.15642 0.16001 0.16036 0.16061 0.16305 0.16526 0.18256 0.24999 0.25000 0.25000 0.25000 0.25002 0.25050 0.25466 0.26605 0.27294 0.29939 0.31427 0.33225 0.34187 0.34210 0.34280 0.34327 0.34464 0.34500 0.34847 0.35265 0.36060 0.39414 0.43604 0.47072 0.50126 0.50474 0.50743 0.50915 0.56040 0.67045 0.89786 RFO step: Lambda=-2.58780883D-06. 1 2 3 0.00300918 0.00000382 0.00000000 0.00000264 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.35809 3.56695 3.41722 2.66612 2.67227 2.67203 2.36254 2.64433 2.80206 2.73653 2.48100 2.64012 2.61998 2.83927 2.08978 2.08957 2.06918 2.88656 2.08831 2.08799 2.07804 1.50159 2.02682 2.12309 2.13328 1.97589 2.05776 1.97849 2.24693 2.02415 2.02193 2.23711 2.05786 2.28067 1.94466 1.92825 1.92947 1.92598 1.90323 1.88695 1.88892 2.12697 2.12687 2.02935 1.86163 1.86180 1.97035 1.85710 1.95278 1.95298 1.96052 1.96190 1.86107 1.89422 1.89110 1.89258 3.14122 0.00055 -3.14095 -0.00015 -0.01401 3.12650 3.12596 -0.01672 1.04839 -1.05999 3.13418 -2.09157 2.08324 -0.00577 -0.01195 3.12861 3.12791 -0.01471 -0.00079 -3.14134 0.00069 3.14139 3.14043 -0.00025 -0.00014 -3.14082 -3.14043 -1.04017 1.04212 0.00014 2.10041 -2.10050 -2.05652 2.08424 0.01256 1.08610 -1.05632 -3.12799 0.00023 0.00015 -0.00010 0.00019 0.00027 0.00027 0.00034 0.00032 -0.00016 -0.00018 0.00041 0.00008 0.00020 0.00005 0.00006 0.00004 0.00012 0.00001 0.00003 0.00004 0.00001 0.00015 -0.00001 0.00044 -0.00044 0.00010 0.00010 -0.00022 0.00012 -0.00006 -0.00012 0.00018 0.00017 -0.00019 0.00003 0.00006 0.00005 -0.00011 -0.00004 0.00003 0.00002 0.00034 0.00009 -0.00042 0.00006 0.00004 -0.00001 0.00005 -0.00009 -0.00004 0.00001 -0.00004 -0.00004 -0.00003 0.00004 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00001 -0.00001 -0.00019 -0.00008 -0.00015 -0.00010 -0.00010 -0.00010 -0.00004 -0.00002 -0.00008 -0.00011 -0.00018 -0.00005 0.00005 -0.00002 -0.00002 -0.00001 0.00004 -0.00006 0.00000 0.00000 -0.00003 -0.00011 0.00017 0.00005 -0.00023 -0.00010 -0.00021 0.00017 0.00004 -0.00005 0.00006 -0.00001 -0.00009 0.00001 0.00008 0.00005 0.00006 -0.00025 0.00015 0.00000 0.00000 0.00015 0.00021 -0.00036 -0.00006 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00006 0.00000 0.00008 0.00007 0.00007 0.00012 0.00012 0.00013 -0.00012 0.00000 0.00007 -0.00018 -0.00005 0.00007 0.00002 0.00013 0.00008 0.00003 0.00003 0.00004 0.00002 0.00001 -0.00009 0.00003 -0.00006 0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00003 0.00006 0.00004 0.00008 0.00011 0.00009 0.00056 0.00177 -0.00089 0.00027 0.00054 0.00051 0.00033 0.00058 -0.00042 0.00000 0.00003 0.00013 0.00042 0.00014 0.00016 0.00010 0.00020 0.00019 0.00006 0.00009 0.00012 0.00026 -0.00063 0.00098 -0.00036 0.00090 0.00001 -0.00106 0.00106 -0.00046 -0.00040 0.00086 0.00085 -0.00122 0.00037 0.00027 0.00016 -0.00013 -0.00045 0.00009 0.00004 0.00063 -0.00013 -0.00050 0.00030 0.00022 0.00000 0.00002 -0.00034 -0.00017 0.00008 -0.00019 -0.00012 -0.00026 0.00027 0.00024 0.00010 -0.00013 0.00032 0.00024 -0.00340 -0.00313 -0.00411 -0.00384 0.00125 0.00152 0.00145 0.00196 0.00224 0.00216 -0.00068 0.00006 -0.00143 -0.00070 -0.00002 -0.00028 0.00022 -0.00006 -0.00041 -0.00032 -0.00008 0.00001 -0.00009 0.00006 -0.00026 -0.00041 -0.00027 -0.00058 -0.00013 0.00029 0.00017 -0.00087 -0.00045 -0.00057 0.00037 0.00169 -0.00104 0.00017 0.00044 0.00041 0.00029 0.00056 -0.00049 -0.00011 -0.00014 0.00008 0.00047 0.00013 0.00015 0.00009 0.00024 0.00013 0.00006 0.00009 0.00008 0.00016 -0.00045 0.00104 -0.00058 0.00080 -0.00021 -0.00089 0.00110 -0.00051 -0.00034 0.00085 0.00076 -0.00121 0.00045 0.00032 0.00022 -0.00038 -0.00030 0.00009 0.00004 0.00078 0.00007 -0.00085 0.00024 0.00019 0.00002 0.00004 -0.00031 -0.00015 0.00006 -0.00023 -0.00010 -0.00024 0.00028 0.00026 0.00004 -0.00019 0.00032 0.00032 -0.00333 -0.00306 -0.00399 -0.00371 0.00138 0.00140 0.00145 0.00203 0.00206 0.00210 -0.00061 0.00008 -0.00130 -0.00061 0.00001 -0.00025 0.00026 -0.00005 -0.00040 -0.00040 -0.00005 -0.00006 -0.00006 0.00005 -0.00022 -0.00040 -0.00030 -0.00056 -0.00010 0.00034 0.00021 -0.00079 -0.00034 -0.00048 3.35845 3.56865 3.41618 2.66629 2.67271 2.67244 2.36284 2.64489 2.80157 2.73642 2.48086 2.64020 2.62045 2.83940 2.08993 2.08966 2.06943 2.88669 2.08836 2.08808 2.07812 1.50174 2.02636 2.12413 2.13270 1.97669 2.05755 1.97760 2.24803 2.02364 2.02159 2.23796 2.05862 2.27946 1.94511 1.92857 1.92969 1.92561 1.90293 1.88704 1.88896 2.12775 2.12694 2.02849 1.86187 1.86200 1.97037 1.85714 1.95247 1.95283 1.96058 1.96167 1.86097 1.89398 1.89138 1.89284 3.14126 0.00036 -3.14064 0.00017 -0.01734 3.12344 3.12197 -0.02044 1.04977 -1.05859 3.13563 -2.08953 2.08529 -0.00367 -0.01256 3.12869 3.12661 -0.01533 -0.00078 -3.14159 0.00095 3.14135 3.14003 -0.00065 -0.00020 -3.14087 -3.14049 -1.04011 1.04190 -0.00027 2.10011 -2.10106 -2.05663 2.08458 0.01278 1.08531 -1.05666 -3.12847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000136 0.009143 0.003010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.371770e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 6 7 7 7 8 8 10 10 12 12 12 13 15 15 15 11 9 11 14 14 14 13 9 12 13 9 10 11 14 16 17 18 15 19 20 21 1.777 1.8876 1.8083 1.4108 1.4141 1.414 1.2502 1.3993 1.4828 1.4481 1.3129 1.3971 1.3864 1.5025 1.1059 1.1058 1.095 1.5275 1.1051 1.1049 1.0996 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 9 9 9 12 9 2 2 7 8 8 11 1 1 2 7 7 7 16 16 17 6 6 7 3 3 3 4 4 5 13 13 13 19 19 20 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 13 10 7 8 8 11 14 14 2 10 10 16 17 18 17 18 18 7 15 15 4 5 10 5 10 10 19 20 21 20 21 21 86.0345 116.1279 121.644 122.228 113.2102 117.9009 113.3594 128.7397 115.9751 115.8479 128.177 117.9065 130.6727 111.4208 110.4807 110.5504 110.3508 109.0473 108.1145 108.2269 121.8662 121.8607 116.2731 106.6636 106.6734 112.8928 106.404 111.8861 111.8974 112.3296 112.4084 106.6312 108.5307 108.3519 108.4369 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 11 11 9 9 12 12 13 13 9 9 9 13 13 13 9 9 12 12 10 10 9 9 8 8 14 14 8 8 8 11 11 11 6 6 6 7 7 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 9 9 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 9 9 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 7 8 1 10 2 8 2 8 16 17 18 16 17 18 6 15 6 15 2 7 11 14 1 2 1 2 3 4 5 3 4 5 19 20 21 19 20 179.9784 0.0314 -179.9635 -0.0087 -0.8026 179.135 179.1041 -0.9582 60.0683 -60.7332 179.5754 -119.8379 119.3606 -0.3308 -0.6848 179.256 179.2163 -0.843 -0.0455 -179.9855 0.0398 179.9886 179.9332 -0.0141 -0.0082 -179.9555 -179.9336 -59.5971 59.709 0.0079 120.3443 -120.3495 -117.8301 119.418 0.7199 62.2292 -60.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.6009095999999 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.977566 0.000000 2.869576 4.541106 0.000000 4.318318 4.791162 2.168858 0.000000 4.307796 4.772572 2.174555 2.174500 0.000000 6.648584 4.526694 6.139142 4.840540 4.825229 0.000000 5.365987 2.621249 5.922408 5.265324 5.245846 2.360945 0.000000 3.998438 2.584974 3.649558 2.953972 2.937505 2.698062 2.409482 0.000000 4.035994 1.691350 4.525811 4.100286 4.081680 2.852560 1.428163 1.279566 0.000000 2.797806 2.535727 2.392331 2.391767 2.377795 4.064470 3.531012 1.381169 2.136786 0.000000 1.709181 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-0.01844 -0.00407 -0.01415 -0.12713 -0.00679 0.00183 0.00834 -0.03038 -0.00008 0.00062 -0.00451 -0.00281 0.00045 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97506 1.00860 1.10418 0.91044 1.78878 1.79639 1.80278 0.22770 0.22695 0.22712 0.75430 0.85276 0.92611 0.61974 0.76679 0.93104 0.74105 1.22733 0.97778 1.00638 1.10089 0.77944 1.79244 1.79958 1.80663 0.21066 0.20893 0.20874 0.63762 0.73698 0.81593 0.23921 0.40755 0.81103 1.13098 0.86125 1.03017 0.89921 1.14775 1.37447 1.41047 0.32761 0.46079 0.49906 1.13099 0.86125 1.03027 0.90582 1.41630 1.28804 1.22430 0.49398 0.41084 0.37234 1.13099 0.86125 1.03029 0.90551 1.41653 1.29314 1.21945 0.49405 0.41330 0.36883 1.13252 0.85915 0.97952 0.84924 1.30965 1.09151 0.98262 0.37375 0.23984 0.35547 1.15918 0.83108 0.82150 0.69394 0.93980 0.96798 1.18037 0.07491 0.04033 0.42767 1.15973 0.83020 0.89426 0.73462 0.92371 1.12555 0.90184 -0.10188 0.15956 0.24654 1.17421 0.81407 0.77759 0.40832 0.87571 0.89570 0.88366 -0.05853 0.19692 0.23818 1.17419 0.81416 0.76459 0.22817 0.86709 0.88904 0.89422 -0.10322 -0.10219 0.22184 1.17421 0.81396 0.73467 0.83174 0.83464 0.90717 0.91524 0.07272 0.12263 0.30878 1.17418 0.81438 0.73215 0.72582 0.93000 0.81844 0.96949 0.18082 0.10201 0.21411 1.17452 0.81414 0.79448 0.22854 0.91694 0.83710 0.74096 0.05851 0.06205 0.15938 1.17471 0.81376 0.82031 0.28128 0.82575 0.80242 0.72358 0.08976 0.11115 0.06851 1.17415 0.81424 0.72604 0.71926 0.86971 0.96085 0.92760 0.15739 0.29709 0.18705 0.51231 0.23266 0.51232 0.23204 0.51321 0.20375 0.51135 0.25253 0.51129 0.25084 0.50701 0.21040 5.6608 6.4473 -0.0299 8.5798 -86.3363 -104.1205 -98.9786 4.7518 -0.0728 0.0980 10.1421 -7.6420 -2.5001 4.7518 -0.0728 0.0980 113.0329 -80.6833 0.2208 4.5591 -6.6669 0.0729 8.8343 -32.2840 0.0257 0.3198 -3352.2408 -1501.3589 -178.3066 107.8512 0.6401 137.0030 0.5253 0.4234 -0.0678 -822.4469 -625.9764 -281.0797 0.9188 -0.3302 38.4477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.6009095999999 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.071768 0.000000 2.988189 4.697049 0.000000 4.469029 4.911475 2.265916 0.000000 4.469178 4.912220 2.265960 2.264594 0.000000 6.822535 4.725651 6.185475 4.768938 4.746463 0.000000 5.590051 2.827169 6.046331 5.249029 5.250422 2.360429 0.000000 4.091801 2.692896 3.690025 2.931824 2.932914 2.763189 2.445628 0.000000 4.268901 1.887550 4.691403 4.143475 4.144412 2.845257 1.399318 1.312891 0.000000 2.879482 2.650183 2.428406 2.416841 2.416901 4.135606 3.625730 1.397090 2.263030 0.000000 1.777023 1.808314 2.915817 3.561858 3.561948 5.055628 3.884436 2.360249 2.522053 1.386436 0.000000 6.013154 2.954911 7.071114 6.512927 6.521014 3.710490 1.482788 3.715703 2.446267 4.661910 4.513836 0.000000 6.741294 4.203656 6.658702 5.473379 5.466815 1.250204 1.448110 2.988000 2.486230 4.365828 4.974602 2.566298 0.000000 3.477255 4.130277 1.410850 1.414104 1.413979 4.797039 4.894304 2.457570 3.626306 1.502479 2.598987 6.069611 5.347751 0.000000 8.096960 5.331857 8.182171 6.954224 6.956140 2.431535 2.527562 4.501822 3.837808 5.863958 6.359859 2.917362 1.527504 6.875036 0.000000 5.787720 2.793014 7.104679 6.876471 6.584969 4.351073 2.137539 4.009698 2.744576 4.772241 4.434537 1.105864 3.288885 6.214918 3.674661 0.000000 5.804783 2.819048 7.106974 6.568091 6.882721 4.355860 2.138329 4.007883 2.750372 4.775877 4.448024 1.105754 3.286785 6.213663 3.659852 1.801043 0.000000 7.106678 4.049715 8.055236 7.334898 7.339603 3.890617 2.127645 4.554999 3.370639 5.629398 5.583842 1.094964 2.643306 6.979437 2.372913 1.781811 1.782987 0.000000 8.352166 5.495812 8.643041 7.638803 7.372701 3.159726 2.862478 4.986922 4.196064 6.294587 6.664885 2.903118 2.199352 7.380334 1.105084 3.381929 3.814702 2.194019 0.000000 8.337181 5.485581 8.622120 7.345636 7.621539 3.168818 2.851450 4.967978 4.181540 6.275946 6.649434 2.891807 2.200199 7.359116 1.104915 3.816739 3.349827 2.196272 1.793923 0.000000 8.863401 6.246661 8.625768 7.210353 7.210917 2.502212 3.420364 5.031667 4.603436 6.427188 7.096336 3.999767 2.122264 7.260014 1.099649 4.735314 4.718239 3.463529 1.787640 1.788459 0.000000 0.7147989 0.3090339 0.2257815 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30712 LenC2= 5250 LenP2D= 16952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.62D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1611.30228006503 -1610.34407669535 0.958203369671 -1611.19478930254 -0.850712607185 -1611.60635210172 -0.411562799181 -1611.62849185726 -0.022139755543 -1611.65713647297 -0.028644615702 -1611.65848982509 -0.001353352128 -1611.65945986039 -0.000970035294 -1611.65957689476 -0.000117034374 -1611.65958154744 -0.000004652676 -1611.65958317231 -0.000001624868 -1611.65956930761 0.000013864694 -1611.65956952400 -0.000000216385 -1611.65956939965 0.000000124347 -1611.65956957766 -0.000000178009 -1611.65956959146 -0.000000013796 -1611.65956959198 -0.000000000520 -1611.65956959200 -0.000000000022 -1611.65956959201 -0.000000000008 -1611.65956959201 -0.000000000005 -1611.65956959 20 1.607547943906e+03 -6.405964151925e+03 1.889961328709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22711603e+00 2.53655366e+00 -1.17810493e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 9 9 9 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.026735148 0.022676885 -0.000122591 0.003448554 0.081305986 -0.000096504 -0.030661127 0.023826679 0.000403228 0.009255196 -0.019531416 -0.033746602 0.007885334 -0.020115032 0.034593258 -0.026210157 -0.022720886 0.001788150 -0.008539001 -0.012444429 0.001150324 -0.030116421 -0.030240565 -0.000125961 0.101569321 -0.015446670 0.000675709 -0.017915506 -0.002772681 -0.001276075 -0.019874019 -0.024180566 0.000039268 -0.004178013 0.002040044 0.000158061 0.026612863 -0.000016289 -0.004174933 0.002028979 0.000975892 -0.000098445 0.006155442 0.001337119 0.001246741 -0.003161405 0.007447023 0.003318648 -0.002720059 0.007579102 -0.003561660 0.002331950 -0.007391790 -0.000067099 0.007394172 0.005505330 0.003574397 0.006602388 0.005618020 -0.003768587 -0.003173341 -0.003451756 0.000090672 0.101569321 0.021443240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1611.69462001815 -1611.69465504147 -0.000035023319 -1611.69464523280 0.000009808666 -1611.69465688943 -0.000011656627 -1611.69465717318 -0.000000283748 -1611.69465720676 -0.000000033580 -1611.69465721425 -0.000000007495 -1611.69465721445 -0.000000000192 -1611.69465721450 -0.000000000058 -1611.69465721452 -0.000000000016 -1611.69465721 10 1.606160422170e+03 -6.335925205280e+03 1.855982602979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.00036 -0.00429 -0.12291 -0.00573 -0.00086 0.00606 -0.02699 0.00003 0.00143 -0.00224 -0.00261 -0.00069 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74386 1.22397 0.97530 1.00896 1.10501 0.91677 1.78785 1.79604 1.80285 0.22814 0.22726 0.22732 0.73746 0.84442 0.92455 0.64324 0.79100 0.94381 0.74112 1.22723 0.97927 1.00606 1.10209 0.82839 1.78998 1.79650 1.80723 0.21172 0.21042 0.20948 0.59546 0.68314 0.81111 0.30109 0.50922 0.86924 1.13103 0.86122 1.03229 0.90828 1.13154 1.37041 1.40768 0.33799 0.47142 0.50114 1.13104 0.86122 1.03249 0.91380 1.41344 1.29529 1.19652 0.49806 0.42566 0.37849 1.13104 0.86122 1.03252 0.91379 1.41344 1.28920 1.20259 0.49792 0.42217 0.38182 1.13257 0.85910 0.98276 0.85990 1.27650 1.10848 0.97952 0.35831 0.26042 0.35584 1.15922 0.83104 0.82423 0.70788 0.93989 0.96508 1.16936 0.06325 0.03866 0.42278 1.15971 0.83029 0.88789 0.73981 0.91021 1.11736 0.91018 -0.09126 0.19982 0.27235 1.17445 0.81416 0.76939 0.45015 0.86620 0.82280 0.84670 -0.05346 0.19411 0.23925 1.17425 0.81423 0.76545 0.24165 0.84834 0.88179 0.89074 -0.10821 -0.16661 0.22196 1.17444 0.81395 0.72839 0.89327 0.78473 0.88009 0.88289 0.08922 0.09377 0.30370 1.17423 0.81438 0.73184 0.73741 0.92270 0.80825 0.96683 0.17813 0.10023 0.21639 1.17461 0.81413 0.79782 0.24710 0.90743 0.81554 0.73253 0.05850 0.06167 0.16175 1.17486 0.81374 0.81399 0.35320 0.78983 0.79338 0.70407 0.08538 0.11006 0.06881 1.17418 0.81429 0.72414 0.73246 0.85425 0.96008 0.92674 0.14652 0.28684 0.19352 0.50783 0.23379 0.50779 0.23294 0.51337 0.21565 0.50506 0.25139 0.50519 0.25118 0.50415 0.21558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S F F F O N N C C C C C C C H H H H H H 0.072187 0.321242 -0.153003 -0.146021 -0.145714 -0.173403 -0.121378 0.063635 -0.123758 0.436398 -0.644447 -0.650386 0.228915 0.292673 -0.813030 0.258382 0.259271 0.270976 0.243557 0.243634 0.280270 0.00000 2.56398409e+00 2.20823364e+00 -1.53309110e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5170 5.6128 -0.0390 8.6009 -82.2301 -104.9730 -100.1073 3.8852 -0.2002 0.0711 13.5401 -9.2029 -4.3372 3.8852 -0.2002 0.0711 139.6799 -92.8579 -1.0038 9.7002 -14.0472 -0.6403 11.8876 -36.3855 -0.5561 0.2184 -3398.7377 -1628.9831 -186.2294 123.2965 1.9566 169.6896 -3.3518 2.9087 -4.5184 -857.7405 -650.8776 -305.6138 -0.5816 0.1724 49.9967 0 -1611.6946572 6.919E-9 1.551E-4 10.066702,-6.8421104,-3.2245916,2.8885825,-0.1488513,0.0528345 C01 [X(C7H6Cl1F3N2O1S1)] 2.5639841 2.2082336 -0.0153309 @ -0.000245045 0.000046871 -0.000002843 -0.000230106 -0.000039378 0.000044276 -0.000167134 0.000101141 0.000006794 0.000064022 -0.000136348 -0.000231495 0.000046789 -0.000148626 0.000214148 -0.000088332 -0.000345151 0.000047955 0.000354647 -0.000185983 -0.000023813 -0.000334226 -0.000188311 -0.000051506 0.000282812 0.000285609 -0.000000832 -0.000244948 -0.000109411 0.000015024 0.000455070 0.000298845 -0.000018601 -0.000100443 -0.000210966 -0.000010419 0.000030971 0.000348229 -0.000049128 0.000065423 0.000102772 0.000020418 0.000044701 0.000054425 0.000047960 0.000003066 0.000056842 0.000031325 -0.000010757 0.000054100 -0.000008936 0.000108217 -0.000091708 -0.000013916 0.000014320 0.000064068 -0.000008892 -0.000007647 0.000071088 -0.000006823 -0.000041400 -0.000028107 -0.000000694 252.6009095999999 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178210 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H6ClF3N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.6009095999999 0 1 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19764.inp" -scrdir="/scratch/" chk=000178210-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 19 19 19 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 0 1 1 1 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000159 0.059450 0.015233 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.857551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.0875495020 178 408 178 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.6009095999999 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.071768 0.000000 2.988188 4.697048 0.000000 4.469029 4.911476 2.265916 0.000000 4.469178 4.912220 2.265960 2.264594 0.000000 6.822535 4.725650 6.185474 4.768937 4.746462 0.000000 5.590051 2.827169 6.046332 5.249029 5.250423 2.360429 0.000000 4.091801 2.692896 3.690024 2.931823 2.932913 2.763189 2.445629 0.000000 4.268902 1.887551 4.691403 4.143475 4.144412 2.845256 1.399318 1.312892 0.000000 2.879482 2.650183 2.428406 2.416841 2.416901 4.135605 3.625730 1.397089 2.263029 0.000000 1.777023 1.808314 2.915816 3.561858 3.561948 5.055627 3.884436 2.360249 2.522053 1.386435 0.000000 6.013154 2.954911 7.071113 6.512927 6.521013 3.710490 1.482787 3.715703 2.446266 4.661910 4.513836 0.000000 6.741294 4.203656 6.658701 5.473379 5.466814 1.250204 1.448110 2.988000 2.486229 4.365828 4.974602 2.566298 0.000000 3.477255 4.130277 1.410849 1.414104 1.413979 4.797039 4.894305 2.457570 3.626307 1.502480 2.598987 6.069611 5.347751 0.000000 8.096960 5.331857 8.182170 6.954224 6.956139 2.431535 2.527561 4.501822 3.837807 5.863958 6.359859 2.917361 1.527504 6.875036 0.000000 5.787721 2.793014 7.104679 6.876471 6.584969 4.351073 2.137539 4.009699 2.744576 4.772240 4.434537 1.105864 3.288885 6.214918 3.674661 0.000000 5.804782 2.819048 7.106973 6.568091 6.882721 4.355859 2.138328 4.007883 2.750372 4.775876 4.448024 1.105755 3.286784 6.213663 3.659852 1.801044 0.000000 7.106678 4.049715 8.055235 7.334898 7.339602 3.890617 2.127644 4.554999 3.370638 5.629397 5.583841 1.094964 2.643306 6.979437 2.372913 1.781811 1.782987 0.000000 8.352166 5.495813 8.643041 7.638803 7.372701 3.159726 2.862479 4.986923 4.196064 6.294587 6.664885 2.903119 2.199353 7.380334 1.105084 3.381929 3.814703 2.194020 0.000000 8.337181 5.485581 8.622119 7.345637 7.621539 3.168819 2.851450 4.967979 4.181540 6.275946 6.649434 2.891807 2.200200 7.359117 1.104915 3.816739 3.349827 2.196272 1.793923 0.000000 8.863401 6.246661 8.625767 7.210352 7.210917 2.502212 3.420364 5.031668 4.603435 6.427187 7.096336 3.999767 2.122264 7.260014 1.099650 4.735313 4.718239 3.463529 1.787640 1.788460 0.000000 C7H6ClF3N2OS 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 0 252.6009095999999 AuxInfo=1/0/N:15,12,13,10,11,9,14,1,3,4,5,8,7,6,2/E:(9,10,11)/CRV:3.3,4.3,5.3,6.3,12.2,14.1/rA:21ClSFFFO1NN2C3C3C3CC3CCHHHHHH/rB:;;;;;;;s2s7s8;s8;s1s2s10;s7;s6s7;s3s4s5s10;s13;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7147989 0.3090339 0.2257815 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= 6105 NPrTT= 30712 LenC2= 5250 LenP2D= 16952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.62D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1611.34202170466 -1610.12296132146 1.219060383205 -1611.11757350273 -0.994612181275 -1611.64039373034 -0.522820227611 -1611.64063493500 -0.000241204653 -1611.63876286408 0.001872070921 -1611.69279533393 -0.054032469854 -1611.69441731362 -0.001621979693 -1611.69451301976 -0.000095706134 -1611.69453532017 -0.000022300414 -1611.69453832765 -0.000003007480 -1611.69465639535 -0.000118067701 -1611.69465650602 -0.000000110668 -1611.69465636091 0.000000145113 -1611.69465659710 -0.000000236190 -1611.69465661851 -0.000000021410 -1611.69465661931 -0.000000000801 -1611.69465661935 -0.000000000044 -1611.69465661938 -0.000000000026 -1611.69465661936 0.000000000020 -1611.69465662 20 1.606160317839e+03 -6.335924820337e+03 1.855982296377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780493. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.11D-14 1.52D-09 XBig12= 3.37D+02 1.30D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.11D-14 1.52D-09 XBig12= 1.95D+02 2.44D+00. 63 vectors produced by pass 2 Test12= 1.11D-14 1.52D-09 XBig12= 1.19D+00 2.01D-01. 63 vectors produced by pass 3 Test12= 1.11D-14 1.52D-09 XBig12= 2.11D-03 7.51D-03. 55 vectors produced by pass 4 Test12= 1.11D-14 1.52D-09 XBig12= 1.16D-06 1.43D-04. 16 vectors produced by pass 5 Test12= 1.11D-14 1.52D-09 XBig12= 1.99D-10 2.42D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.52D-09 XBig12= 4.80D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.780 18.162 133.313 -0.154 0.141 61.773 309.986 41.915 315.175 -0.292 0.488 99.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.500S 2017-09-14T03:06:04.000+02:00 -100.74866 -88.16031 -24.30689 -24.29885 -24.29883 -18.76698 -14.09122 -14.03941 -10.16028 -10.03762 -10.03517 -10.02096 -9.99222 -9.97302 -9.92880 -9.22721 -7.76122 -7.05397 -7.03877 -7.03820 -5.78323 -5.77910 -5.77216 -1.18899 -1.11347 -1.10713 -0.98779 -0.94218 -0.89562 -0.83578 -0.75475 -0.74246 -0.70604 -0.68493 -0.64131 -0.60253 -0.57172 -0.52661 -0.51527 -0.51271 -0.49319 -0.47303 -0.46242 -0.45993 -0.42057 -0.41488 -0.41352 -0.40658 -0.38897 -0.38752 -0.38481 -0.37906 -0.36677 -0.36083 -0.35980 -0.35359 -0.34725 -0.33996 -0.33337 -0.30351 -0.28583 -0.28029 -0.26668 -0.22576 -0.22073 -0.09891 -0.06944 -0.06125 -0.05703 -0.02071 0.01111 0.03261 0.04697 0.05189 0.06200 0.07791 0.09361 0.10868 0.11278 0.12039 0.15725 0.16132 0.17174 0.17974 0.19302 0.20169 0.20329 0.23414 0.24285 0.25414 0.25984 0.26254 0.27455 0.27882 0.29501 0.29869 0.31692 0.32997 0.33718 0.35369 0.35943 0.36985 0.39492 0.42313 0.42498 0.43982 0.45184 0.46476 0.48906 0.51273 0.53819 0.55140 0.55490 0.57723 0.58344 0.61655 0.62407 0.63350 0.66074 0.67098 0.71134 0.73742 0.75173 0.75312 0.77619 0.78266 0.80183 0.82677 0.84354 0.86475 0.88460 0.90311 0.93675 0.94317 0.95485 1.00210 1.00362 1.01539 1.03935 1.05481 1.07764 1.08987 1.09440 1.09501 1.13932 1.15751 1.20167 1.22794 1.26194 1.40361 1.44329 1.64049 1.77351 1.87220 2.20613 5.05560 5.08328 5.23209 5.84000 5.86265 5.87193 7.39399 8.82600 22.23981 22.38057 22.40693 22.45447 22.51131 22.58819 22.62128 31.45320 31.51374 41.51529 52.90170 52.93476 53.06694 191.65396 217.73541 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 Cl S F F F O N N C C C C C C C H H H H H H 0.072182 0.321287 -0.152998 -0.146019 -0.145710 -0.173394 -0.121416 0.063716 -0.123857 0.436310 -0.644432 -0.650417 0.228987 0.292712 -0.813024 0.258393 0.259280 0.270986 0.243543 0.243618 0.280252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S F F F O N N C C C C C C C 0.072182 0.321287 -0.152998 -0.146019 -0.145710 -0.173394 -0.121416 0.063716 -0.123857 0.436310 -0.644432 0.138241 0.228987 0.292712 -0.045610 0.00000 -2.35030228e+00 2.43445027e+00 2.43159593e-02 1.81780199e+02 1.81616101e+01 1.33313441e+02 -1.53893868e-01 1.41329279e-01 6.17725623e+01 -32.8801 -10.6254 -5.0171 -3.3080 -0.0017 -0.0015 0.0019 15.5337 34.5357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.7156 15.3341 34.4178 91.2781 97.9162 100.1610 132.3025 160.7635 205.8213 209.6621 254.9894 267.9736 283.2110 324.4964 340.2083 363.7658 370.1826 383.7022 452.2089 471.3804 518.0554 521.5817 542.0630 593.7220 599.8789 623.9156 659.0737 681.8305 749.2606 813.5930 954.6226 975.3019 1003.5504 1027.1491 1028.1533 1051.7405 1102.5676 1115.9070 1144.1441 1206.0711 1277.6288 1327.1760 1378.8292 1433.3843 1463.2609 1465.4502 1488.5886 1494.6897 1506.8715 1565.0747 1645.8560 2984.6891 2991.8890 3060.2626 3080.5903 3131.3603 3169.1863 6.6273 15.9292 3.2594 4.9430 8.4709 11.6615 1.2131 16.1681 3.3612 11.5565 1.3181 8.4619 10.9765 5.5212 8.0304 22.9752 10.3180 3.1800 9.3460 15.7383 5.3600 7.2072 4.4703 5.3820 10.0691 11.7226 8.0022 12.7848 6.1279 9.3703 10.7390 1.8714 12.9823 4.5621 1.6700 3.6669 8.3776 1.2954 2.9424 8.9573 3.8785 10.7453 1.2203 1.1359 1.1003 1.0460 1.0660 1.0420 10.3243 9.7929 9.6319 1.0397 1.0382 1.1026 1.0988 1.0980 1.0933 0.0042 0.0022 0.0023 0.0243 0.0479 0.0689 0.0125 0.2462 0.0839 0.2993 0.0505 0.3580 0.5187 0.3425 0.5476 1.7912 0.8331 0.2758 1.1260 2.0604 0.8476 1.1552 0.7739 1.1178 2.1348 2.6886 2.0480 3.5019 2.0269 3.6544 5.7660 1.0488 7.7034 2.8359 1.0401 2.3898 6.0004 0.9504 2.2694 7.6767 3.7302 11.1513 1.3669 1.3750 1.3880 1.3235 1.3918 1.3715 13.8122 14.1329 15.3725 5.4571 5.4756 6.0837 6.1439 6.3434 6.4698 3.5547 0.0658 1.8362 0.5647 0.8322 0.0473 0.0062 1.3732 1.7258 1.2280 0.0903 1.7708 1.0254 0.3724 1.0160 2.6392 1.8028 3.3983 7.0145 5.2884 37.0276 4.3796 0.5029 1.8827 5.7957 16.2654 16.3452 3.7040 11.3725 63.2181 43.1771 82.1883 247.0616 350.4124 7.9290 4.8567 178.2282 0.5434 88.0719 83.9999 341.1732 148.7616 48.6894 37.7298 14.1610 37.2076 28.3615 0.0934 95.0757 291.9743 205.8667 21.0641 5.6462 14.6045 10.5704 6.0065 7.3958 17 16 9 9 9 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 -0.03 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