Gaussian 09 GINC-KIMIK2019 CBGUSER 000233071 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.17689999999988 0 1 AuxInfo=1/0/N:13,14,10,12,8,6,9,7,11,15,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s6s7;s2s6;s6;s3s5s7;s9;s10;s12s13;s1s4s5;s8;s10;s5;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23761.inp" -scrdir="/scratch/" chk=000233071.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 7 15 9 22 11 15 11 15 18 8 9 10 8 11 16 12 13 17 14 19 14 20 21 1.7569 1.813 1.3709 0.9914 1.2066 1.1931 1.4366 1.41 1.0242 1.4595 1.417 1.4047 1.3395 1.4812 1.1081 1.4017 1.3966 1.0937 1.3956 1.0858 1.4001 1.0891 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 11 11 15 8 8 9 1 1 8 6 6 7 2 2 6 6 6 13 3 3 5 9 9 14 10 10 14 12 12 13 1 1 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 22 15 18 18 9 10 10 8 11 11 7 16 16 6 12 12 13 17 17 5 7 7 14 19 19 14 20 20 13 21 21 4 5 5 94.257 112.3973 118.0009 120.4032 121.5953 119.0235 123.5787 117.3798 125.6491 110.2408 124.0875 126.1833 114.6017 119.199 115.298 122.2718 122.4296 120.8291 119.8261 119.3283 120.5793 129.1152 110.305 118.4217 120.9118 120.6665 120.4534 119.6928 119.8537 120.4703 119.6437 119.8856 125.2988 107.1947 127.5065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 15 15 7 7 22 22 15 15 18 18 11 11 18 18 9 9 10 10 8 8 10 10 8 8 9 9 1 1 11 11 1 1 8 8 2 2 6 6 6 6 17 17 9 9 19 19 10 10 20 20 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 15 15 9 9 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 11 4 5 6 12 3 7 3 7 1 4 1 4 7 16 7 16 2 12 2 12 13 17 13 17 6 16 6 16 3 5 3 5 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 -178.7167 -0.3966 -179.7242 0.2747 -179.8172 -0.0957 -179.957 -0.2131 0.3116 -179.9446 -0.0781 179.9208 179.65 -0.3511 142.252 -36.2723 -39.3327 142.143 -0.2765 -179.9974 -178.7897 1.4894 -179.4697 -0.955 -1.0302 177.4845 -2.8301 175.6328 179.073 -2.464 -179.8749 0.4092 -1.5231 178.761 179.4466 -0.4915 -0.8518 179.2101 -0.0262 -179.9606 -178.5482 1.5174 -0.2684 179.9539 179.6699 -0.1079 0.7034 -179.5194 -179.3624 0.4148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5274 LenP2D= 17698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.81D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00921 0.01200 0.01387 0.01601 0.01752 0.01825 0.01951 0.02002 0.02063 0.02084 0.02100 0.02110 0.02117 0.02125 0.02175 0.02763 0.03913 0.04951 0.15565 0.15926 0.15998 0.16000 0.16002 0.16084 0.16209 0.21999 0.22308 0.22607 0.23411 0.23784 0.24131 0.24772 0.24966 0.25013 0.25383 0.26076 0.27416 0.32588 0.33150 0.34035 0.34665 0.34928 0.35218 0.35378 0.38750 0.40669 0.41047 0.42554 0.43692 0.44025 0.45510 0.45853 0.47319 0.47609 0.49466 0.50979 0.62514 0.93743 1.03912 RFO step: Lambda=-2.25724950D-06. 1 2 3 0.00238933 0.00000387 0.00000000 0.00000168 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.46045 3.55726 2.64667 1.86837 2.37756 2.34688 2.68659 2.63595 1.93373 2.75144 2.71359 2.69750 2.59382 2.81585 2.07710 2.66851 2.65933 2.06703 2.66580 2.07412 2.67573 2.06784 2.06942 1.58590 1.94663 2.09825 2.09283 2.09211 2.05764 2.18343 2.04211 2.24629 1.93629 2.10060 2.28997 2.01250 1.98072 2.03797 2.12417 2.12104 2.12492 2.08720 2.07106 2.14072 2.21870 1.92376 2.09079 2.09497 2.09743 2.09237 2.09364 2.09718 2.09513 2.08880 2.09926 2.17652 1.88058 2.22608 3.13474 -0.00206 -3.14050 0.00155 3.13286 -0.00959 3.14148 -0.00088 -0.00103 3.13980 -0.00067 3.14139 -3.14135 0.00071 -3.12874 0.01133 0.01370 -3.12941 -0.00171 3.14074 3.13910 -0.00164 -3.14096 0.00328 0.00148 -3.13746 0.00449 -3.13561 3.14089 0.00080 -3.14035 0.00205 0.00557 -3.13521 -3.14024 0.00160 0.00046 -3.14089 -0.00015 -3.14135 3.13882 -0.00238 0.00094 3.14156 -3.14089 -0.00027 -0.00110 3.14147 3.14010 -0.00052 0.00022 0.00003 0.00006 0.00007 0.00023 0.00058 -0.00025 -0.00019 0.00000 0.00002 -0.00014 0.00008 0.00014 -0.00004 0.00001 -0.00007 -0.00005 -0.00010 -0.00007 -0.00006 -0.00013 -0.00002 -0.00001 0.00003 -0.00007 0.00003 0.00011 -0.00013 -0.00022 0.00030 -0.00008 0.00041 -0.00024 -0.00018 0.00042 -0.00020 -0.00023 -0.00010 0.00001 0.00009 0.00000 0.00009 -0.00008 -0.00006 -0.00015 0.00021 -0.00004 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00008 0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00015 -0.00006 -0.00004 0.00000 0.00003 -0.00009 -0.00006 0.00001 0.00000 -0.00009 -0.00001 0.00005 -0.00003 -0.00011 0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00008 -0.00009 -0.00002 -0.00010 0.00012 0.00014 -0.00006 -0.00009 -0.00006 -0.00002 0.00008 0.00003 0.00000 -0.00003 -0.00008 -0.00002 0.00010 -0.00003 0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00057 -0.00006 -0.00001 0.00005 -0.00093 -0.00110 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00006 0.00001 -0.00205 -0.00193 -0.00235 -0.00222 -0.00018 -0.00002 0.00008 0.00025 0.00006 -0.00053 -0.00023 -0.00082 -0.00093 -0.00105 -0.00024 -0.00036 0.00005 0.00005 -0.00052 -0.00052 0.00009 0.00004 -0.00008 -0.00013 0.00003 0.00000 0.00062 0.00059 -0.00012 -0.00005 -0.00007 0.00000 0.00015 0.00008 0.00018 0.00011 0.00090 0.00048 0.00024 0.00015 0.00041 0.00077 -0.00074 -0.00050 0.00000 -0.00021 -0.00029 0.00007 0.00016 -0.00002 0.00008 -0.00012 -0.00005 -0.00012 -0.00008 -0.00013 -0.00021 -0.00006 -0.00003 -0.00006 -0.00055 0.00011 0.00075 -0.00086 -0.00031 0.00039 -0.00008 0.00105 -0.00062 -0.00043 0.00071 -0.00014 -0.00057 -0.00028 0.00010 0.00018 -0.00005 0.00027 -0.00022 -0.00011 -0.00050 0.00061 -0.00014 0.00034 -0.00020 0.00001 0.00002 -0.00003 0.00007 -0.00019 0.00011 0.00002 -0.00004 0.00002 -0.00003 0.00004 0.00014 -0.00014 0.00461 0.00540 0.00039 -0.00019 0.00037 -0.00021 0.00022 -0.00007 0.00024 -0.00005 0.00505 0.00350 0.00582 0.00427 0.00108 0.00029 0.00038 -0.00041 -0.00056 -0.00004 0.00020 0.00072 -0.00077 0.00075 -0.00085 0.00067 -0.00055 0.00006 -0.00049 0.00012 -0.00040 -0.00059 0.00043 0.00024 0.00000 0.00017 -0.00052 -0.00034 -0.00022 -0.00007 -0.00003 0.00012 0.00001 -0.00014 -0.00016 -0.00031 0.00105 0.00042 0.00020 0.00015 0.00044 0.00068 -0.00080 -0.00049 0.00000 -0.00030 -0.00030 0.00013 0.00013 -0.00013 0.00011 -0.00012 -0.00010 -0.00013 -0.00010 -0.00017 -0.00022 -0.00006 -0.00003 -0.00003 -0.00056 0.00009 0.00073 -0.00083 -0.00031 0.00047 -0.00017 0.00103 -0.00072 -0.00031 0.00085 -0.00019 -0.00066 -0.00034 0.00008 0.00026 -0.00002 0.00027 -0.00025 -0.00019 -0.00052 0.00071 -0.00017 0.00038 -0.00021 0.00003 0.00004 -0.00007 0.00006 -0.00017 0.00010 -0.00002 -0.00006 0.00008 0.00055 -0.00002 0.00013 -0.00009 0.00368 0.00431 0.00037 -0.00021 0.00038 -0.00020 0.00019 -0.00003 0.00018 -0.00005 0.00300 0.00157 0.00347 0.00204 0.00089 0.00027 0.00046 -0.00016 -0.00049 -0.00057 -0.00003 -0.00010 -0.00170 -0.00030 -0.00109 0.00031 -0.00050 0.00012 -0.00101 -0.00039 -0.00031 -0.00055 0.00035 0.00011 0.00003 0.00017 0.00011 0.00024 -0.00034 -0.00013 -0.00010 0.00011 0.00016 -0.00006 0.00002 -0.00020 3.46151 3.55768 2.64687 1.86852 2.37800 2.34757 2.68579 2.63546 1.93373 2.75114 2.71329 2.69763 2.59395 2.81573 2.07721 2.66839 2.65924 2.06690 2.66570 2.07395 2.67551 2.06778 2.06940 1.58587 1.94607 2.09834 2.09356 2.09128 2.05734 2.18390 2.04195 2.24733 1.93557 2.10028 2.29082 2.01230 1.98006 2.03763 2.12425 2.12131 2.12490 2.08747 2.07081 2.14053 2.21818 1.92447 2.09062 2.09535 2.09722 2.09241 2.09367 2.09711 2.09519 2.08863 2.09936 2.17650 1.88052 2.22616 3.13529 -0.00207 -3.14038 0.00146 3.13654 -0.00528 -3.14134 -0.00109 -0.00064 3.13960 -0.00048 3.14136 -3.14118 0.00067 -3.12574 0.01290 0.01717 -3.12737 -0.00081 3.14101 3.13957 -0.00180 -3.14145 0.00271 0.00145 -3.13757 0.00278 -3.13591 3.13980 0.00111 -3.14085 0.00217 0.00456 -3.13560 -3.14054 0.00105 0.00081 -3.14078 -0.00012 -3.14118 3.13893 -0.00214 0.00060 3.14143 -3.14099 -0.00016 -0.00094 3.14141 3.14012 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000117 0.007579 0.002391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.154178e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 7 15 9 22 11 15 11 15 18 8 9 10 8 11 16 12 13 17 14 19 14 20 21 1.8312 1.8824 1.4006 0.9887 1.2582 1.2419 1.4217 1.3949 1.0233 1.456 1.436 1.4275 1.3726 1.4901 1.0992 1.4121 1.4073 1.0938 1.4107 1.0976 1.4159 1.0943 1.0951 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 9 11 11 15 8 8 9 1 1 8 6 6 7 2 2 6 6 6 13 3 3 5 9 9 14 10 10 14 12 12 13 1 1 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 22 15 18 18 9 10 10 8 11 11 7 16 16 6 12 12 13 17 17 5 7 7 14 19 19 14 20 20 13 21 21 4 5 5 90.8651 111.5337 120.2208 119.9103 119.8689 117.8941 125.1014 117.0045 128.7031 110.9411 120.3553 131.2054 115.3075 113.4871 116.7673 121.7058 121.5269 121.7492 119.5877 118.663 122.6542 127.1222 110.2235 119.7932 120.0328 120.174 119.8842 119.9565 120.1594 120.042 119.6794 120.2785 124.7055 107.7493 127.5452 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 15 15 7 7 22 22 15 15 18 18 11 11 18 18 9 9 10 10 8 8 10 10 8 8 9 9 1 1 11 11 1 1 8 8 2 2 6 6 6 6 17 17 9 9 19 19 10 10 20 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 15 15 9 9 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 11 4 5 6 12 3 7 3 7 1 4 1 4 7 16 7 16 2 12 2 12 13 17 13 17 6 16 6 16 3 5 3 5 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 179.6075 -0.1179 -179.9376 0.0887 179.4995 -0.5494 -180.0065 -0.0505 -0.0588 179.8972 -0.0386 179.9886 -179.9864 0.0409 -179.2638 0.6492 0.7849 -179.3021 -0.0979 179.951 179.8574 -0.0938 -179.9637 0.1882 0.0847 -179.7634 0.2571 -179.6572 179.9599 0.0456 -179.9291 0.1174 0.3193 -179.6343 -179.9223 0.0914 0.0264 -179.9599 -0.0084 -179.986 179.8411 -0.1365 0.0539 179.9983 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|22 H 1S|2S 0.74106 1.22730 0.97839 1.00608 1.08807 0.87971 1.79319 1.79619 1.80747 0.21064 0.21051 0.20905 0.64412 0.68113 0.82012 0.40805 0.45227 0.83784 1.13225 0.85949 0.94580 0.88880 1.18335 1.21472 1.07736 0.39740 0.43538 0.29011 1.13244 0.85922 0.97524 0.83185 1.30678 1.07818 1.02485 0.42058 0.20945 0.33499 1.13246 0.85920 0.97989 0.81377 1.19743 1.16246 1.04976 0.29524 0.27655 0.33808 1.15920 0.83109 0.83023 0.71817 0.98970 0.98533 1.13510 0.24909 0.09255 0.43204 1.17426 0.81392 0.75238 0.40614 0.89605 0.85645 0.89181 -0.08836 0.10175 -0.05876 1.17428 0.81394 0.74501 0.62108 0.94620 0.84803 0.85759 0.07236 -0.09377 0.27111 1.17434 0.81393 0.75217 0.56150 0.91827 0.93358 0.76741 -0.00892 0.11953 0.15321 1.17441 0.81384 0.77600 0.32835 0.94754 0.79385 0.80664 0.01387 0.12512 0.05521 1.17438 0.81399 0.75548 0.54081 0.92866 0.80362 0.88832 0.12213 0.15710 0.14151 1.17449 0.81399 0.79635 0.13327 0.88987 0.86046 0.76560 0.14245 0.03771 0.13250 1.17428 0.81412 0.74514 0.52463 0.89927 0.85403 0.90472 0.10942 0.20236 0.18565 1.17435 0.81415 0.75169 0.51811 0.90145 0.83643 0.89573 0.00964 0.21775 0.15113 1.17441 0.81412 0.75885 0.51341 0.93026 0.81288 0.86907 0.13273 0.15882 0.02821 1.17444 0.81424 0.78947 0.33374 0.90081 0.85812 0.78450 0.14590 0.10967 0.17614 0.49925 0.21968 0.51453 0.22481 0.48005 0.16086 0.51716 0.25008 0.51752 0.24449 0.51709 0.24743 0.47943 0.15298 4.8281 -0.6659 1.1855 5.0159 -78.8124 -104.8249 -87.1989 3.6425 5.3653 -0.6042 11.4663 -14.5461 3.0798 3.6425 5.3653 -0.6042 80.8917 -27.8042 46.9664 53.6722 -36.8793 51.4300 37.6324 -16.6668 14.0097 -36.2007 -3462.0136 -883.7445 -452.9410 251.4950 -129.4009 46.1052 215.9559 -133.5968 164.4000 -911.7250 -665.7071 -210.0828 62.8172 -74.8749 2.9198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:13,14,10,12,8,6,9,7,11,15,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s6s7;s2s6;s6;s3s5s7;s9;s10;s12s13;s1s4s5;s8;s10;s5;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580807 0.000000 3.974321 4.705431 0.000000 2.783518 7.968941 4.706068 0.000000 2.662733 6.222936 2.352522 2.366302 0.000000 3.492737 2.415594 4.396671 6.164451 4.964928 0.000000 1.831193 4.098756 2.462964 3.870811 2.388754 2.576237 0.000000 2.894918 2.748151 2.948635 5.229118 3.674126 1.456001 1.372590 0.000000 4.919126 1.400558 5.130722 7.546305 6.151027 1.435969 3.806726 2.477546 0.000000 3.310983 3.705751 5.425649 6.093358 5.437793 1.427454 3.183936 2.558866 2.441533 0.000000 2.743009 4.857089 1.258150 3.622054 1.421682 3.896937 1.490086 2.484263 4.928960 4.663062 0.000000 5.879437 2.456517 6.535947 8.614098 7.426141 2.485296 5.044103 3.789029 1.412115 2.823336 6.270652 0.000000 4.610156 4.221219 6.765967 7.366387 6.840549 2.476300 4.586204 3.838379 2.821186 1.407257 6.058519 2.448441 0.000000 5.752080 3.735418 7.241352 8.535372 7.721276 2.863906 5.357700 4.317972 2.442061 2.443532 6.746700 1.410680 1.415936 0.000000 1.882420 6.743105 3.603214 1.241918 1.394885 5.030852 2.645915 4.013620 6.379569 5.125574 2.441963 7.506118 6.466365 7.542587 0.000000 3.830876 2.281734 2.531224 5.865322 3.963273 2.167101 2.072367 1.099156 2.612262 3.495178 2.578679 4.023552 4.643091 4.852526 4.623682 0.000000 2.487356 4.594657 5.368641 5.215598 4.914336 2.185397 2.937068 2.815025 3.440581 1.093824 4.406699 3.916984 2.157194 3.426488 4.365801 3.888222 0.000000 3.650427 6.973663 2.616474 2.663086 1.023288 5.911087 3.348163 4.561848 7.031879 6.448891 2.125827 8.345034 7.853840 8.703402 2.101078 4.692128 5.937480 0.000000 6.931096 2.708296 7.222348 9.638713 8.329200 3.476192 5.973620 4.656724 2.179492 3.920911 7.102052 1.097576 3.444443 2.179715 8.504180 4.692790 5.014553 9.210060 0.000000 4.937279 5.315399 7.588689 7.581312 7.384161 3.462628 5.276266 4.726599 3.915439 2.171552 6.766325 3.440405 1.094255 2.181541 6.819390 5.616746 2.478353 8.407329 4.349402 0.000000 6.739497 4.624083 8.332396 9.514876 8.793856 3.958997 6.440702 5.412824 3.433002 3.437408 7.839253 2.172343 2.183510 1.095092 8.562429 5.923302 4.330045 9.782430 2.504585 2.517846 0.000000 6.547132 0.988697 5.574393 8.957383 7.192503 3.264458 5.087384 3.734601 1.988871 4.427317 5.812912 2.521409 4.693923 3.922537 7.731623 3.234776 5.396501 7.918971 2.345753 5.773450 4.638511 0.000000 1.1269681 0.2989829 0.2363015 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5224 LenP2D= 17485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1062.48676781003 -1062.14717823205 0.339589577977 -1062.71590661541 -0.568728383356 -1062.80583990745 -0.089933292046 -1062.83418736160 -0.028347454144 -1062.84336575213 -0.009178390536 -1062.84427168965 -0.000905937513 -1062.84434370199 -0.000072012347 -1062.84435730539 -0.000013603399 -1062.84435868954 -0.000001384151 -1062.84452215876 -0.000163469222 -1062.84452187658 0.000000282182 -1062.84452238853 -0.000000511947 -1062.84452249672 -0.000000108188 -1062.84452251567 -0.000000018956 -1062.84452251621 -0.000000000531 -1062.84452251625 -0.000000000044 -1062.84452251625 -0.000000000004 -1062.84452251627 -0.000000000017 -1062.84452252 19 1.059653928387e+03 -4.541295450123e+03 1.397903857977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89953059e+00 -2.61985185e-01 4.66400570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020611574 0.038794151 -0.012223468 -0.003040646 -0.015133725 0.022237987 -0.005924480 -0.072609277 0.023907916 -0.051459675 0.060291148 -0.022705927 0.010180393 0.004923595 -0.001025333 -0.001458893 -0.001340048 0.001548059 -0.020459153 -0.009392463 -0.000694309 0.023849364 -0.022198759 0.009029142 0.002304041 0.000892847 -0.005057829 -0.005365272 0.005286051 -0.007999314 -0.008416260 0.054972092 -0.019294273 -0.001613242 -0.001148999 0.000113197 0.002126562 0.007145715 -0.009717858 0.011582127 0.006049579 -0.001889391 0.025831612 -0.065163822 0.023946235 -0.005907307 0.006508598 -0.000306215 -0.000518373 -0.000101890 -0.000232996 0.001677922 0.001103573 -0.000235042 0.004757019 -0.001872977 0.005632272 0.000955505 0.001832932 -0.003055992 0.002465207 0.001147332 -0.000242835 -0.002178024 0.000014346 -0.001734027 0.072609277 0.020179618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.86318589085 -1062.86426421172 -0.001078320866 -1062.86424427139 0.000019940323 -1062.86427211849 -0.000027847100 -1062.86427329530 -0.000001176811 -1062.86428853186 -0.000015236560 -1062.86428860370 -0.000000071834 -1062.86428853145 0.000000072251 -1062.86428869817 -0.000000166723 -1062.86428870176 -0.000000003586 -1062.86428870207 -0.000000000312 -1062.86428870212 -0.000000000056 -1062.86428870212 0.000000000005 -1062.86428870 13 1.058745130280e+03 -4.496770955126e+03 1.376144481586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 V V V V V V V V V -88.128405 -18.818552 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|22 H 1S|2S 0.74110 1.22724 0.97922 1.00576 1.09302 0.88728 1.79163 1.80131 1.80130 0.21135 0.21021 0.21023 0.61659 0.73859 0.73834 0.44038 0.68362 0.67669 1.13229 0.85946 0.94686 0.89837 1.15928 1.14313 1.15779 0.38183 0.37449 0.38412 1.13255 0.85914 0.97867 0.85610 1.30881 1.02760 1.03201 0.44525 0.28221 0.29345 1.13256 0.85911 0.98422 0.83993 1.15141 1.12098 1.09418 0.29148 0.34316 0.32646 1.15918 0.83111 0.83184 0.70634 1.00114 1.05651 1.06280 0.23308 0.24202 0.24939 1.17430 0.81390 0.75199 0.43380 0.89655 0.86834 0.85968 -0.11618 -0.01692 0.01277 1.17438 0.81391 0.73489 0.70717 0.93236 0.82674 0.83261 0.06188 0.10034 0.10156 1.17436 0.81390 0.75354 0.58368 0.91042 0.85611 0.84326 -0.06014 0.14911 0.14166 1.17447 0.81384 0.77410 0.35869 0.95888 0.77603 0.78505 -0.00032 0.09220 0.10216 1.17440 0.81397 0.75527 0.56299 0.94109 0.83683 0.82673 0.10094 0.14111 0.16633 1.17454 0.81405 0.79421 0.16611 0.87358 0.81278 0.80076 0.14010 0.07929 0.08372 1.17431 0.81414 0.74431 0.54286 0.90366 0.87093 0.86492 0.08166 0.19122 0.21144 1.17438 0.81414 0.75141 0.53784 0.90619 0.86205 0.84830 -0.00247 0.19220 0.19205 1.17444 0.81413 0.75956 0.52573 0.94452 0.83075 0.81785 0.12214 0.09827 0.10932 1.17455 0.81425 0.78634 0.37940 0.87458 0.80549 0.80362 0.13023 0.14854 0.14181 0.50107 0.19483 0.51524 0.24059 0.47987 0.15502 0.51261 0.26265 0.51454 0.24880 0.51474 0.24970 0.48067 0.15059 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 S O O O N C C C C C C C C C C H H H H H H H 0.146146 -0.437611 -0.215796 -0.143494 -0.373389 0.321782 -0.285849 -0.165895 0.164892 -0.319657 0.260862 -0.399450 -0.276117 -0.196715 -0.058796 0.304096 0.244171 0.365113 0.224745 0.236657 0.235559 0.368745 0.00000 2.15253776e+00 -2.33804692e-01 4.66943539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4712 -0.5943 1.1869 5.6299 -77.4005 -96.8151 -97.6705 0.8158 0.6524 0.4037 13.2282 -6.1864 -7.0418 0.8158 0.6524 0.4037 121.9640 -21.8586 73.0435 46.5501 -50.7119 72.1075 52.4302 -15.2632 20.2199 -51.1360 -3750.8797 -680.3295 -727.3284 184.9245 -375.8877 13.8136 269.7794 -295.5427 273.3253 -828.2269 -884.1026 -219.9172 99.5465 -83.6994 5.8304 0 -1062.8642887 7.808E-9 1.631E-4 9.8348099,-4.5994377,-5.2353722,0.6065224,0.4850555,0.3001231 C01 [X(C10H7N1O3S1)] 2.1525378 -0.2338047 0.4669435 @ -0.000198976 0.000122011 -0.000109943 -0.000155064 -0.000138146 -0.000095658 0.000012759 -0.000157981 0.000163482 -0.000407914 0.000266029 -0.000313508 0.000259329 -0.000111595 0.000156073 0.000004112 -0.000148390 0.000116588 0.000149049 -0.000239886 0.000145901 0.000112915 0.000069706 0.000085708 0.000036437 0.000215826 -0.000117573 0.000043487 0.000063140 -0.000000499 -0.000173099 0.000412768 -0.000475302 0.000004129 -0.000115304 0.000020505 0.000032991 -0.000048630 0.000034254 -0.000116615 0.000040973 -0.000034068 0.000273713 -0.000381542 0.000420996 -0.000016898 0.000004317 0.000019269 0.000131742 -0.000017573 -0.000008230 -0.000046618 0.000083360 -0.000082009 -0.000017123 0.000053521 -0.000044813 0.000003527 -0.000015610 0.000019863 -0.000003871 -0.000019662 0.000014851 0.000071988 0.000062668 0.000084113 214.17689999999988 AuxInfo=1/0/N:13,14,10,12,8,6,9,7,11,15,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s6s7;s2s6;s6;s3s5s7;s9;s10;s12s13;s1s4s5;s8;s10;s5;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233071 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:13,14,10,12,8,6,9,7,11,15,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s6s7;s2s6;s6;s3s5s7;s9;s10;s12s13;s1s4s5;s8;s10;s5;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24348.inp" -scrdir="/scratch/" chk=000233071-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 000233071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000163 0.046887 0.016524 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.084346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.0170093959 172 400 172 57 57 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 22 22 22 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 0 214.17689999999988 AuxInfo=1/0/N:13,14,10,12,8,6,9,7,11,15,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s6s7;s2s6;s6;s3s5s7;s9;s10;s12s13;s1s4s5;s8;s10;s5;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580807 0.000000 3.974321 4.705430 0.000000 2.783518 7.968941 4.706069 0.000000 2.662733 6.222936 2.352522 2.366301 0.000000 3.492737 2.415594 4.396671 6.164451 4.964928 0.000000 1.831194 4.098756 2.462963 3.870811 2.388754 2.576237 0.000000 2.894919 2.748150 2.948635 5.229119 3.674126 1.456001 1.372591 0.000000 4.919127 1.400558 5.130722 7.546305 6.151027 1.435970 3.806726 2.477546 0.000000 3.310983 3.705751 5.425649 6.093358 5.437793 1.427454 3.183936 2.558867 2.441533 0.000000 2.743009 4.857089 1.258150 3.622054 1.421682 3.896937 1.490086 2.484264 4.928960 4.663062 0.000000 5.879438 2.456518 6.535947 8.614098 7.426141 2.485296 5.044104 3.789029 1.412116 2.823336 6.270653 0.000000 4.610156 4.221219 6.765967 7.366387 6.840549 2.476300 4.586205 3.838380 2.821187 1.407257 6.058520 2.448441 0.000000 5.752081 3.735418 7.241352 8.535373 7.721277 2.863906 5.357701 4.317972 2.442061 2.443532 6.746700 1.410680 1.415936 0.000000 1.882420 6.743105 3.603214 1.241918 1.394885 5.030852 2.645915 4.013620 6.379569 5.125574 2.441964 7.506118 6.466365 7.542587 0.000000 3.830876 2.281734 2.531224 5.865322 3.963273 2.167100 2.072367 1.099156 2.612261 3.495178 2.578680 4.023552 4.643092 4.852526 4.623683 0.000000 2.487356 4.594657 5.368641 5.215598 4.914336 2.185397 2.937068 2.815026 3.440582 1.093824 4.406700 3.916984 2.157194 3.426489 4.365801 3.888222 0.000000 3.650428 6.973663 2.616474 2.663087 1.023288 5.911087 3.348163 4.561848 7.031879 6.448892 2.125827 8.345035 7.853841 8.703402 2.101079 4.692128 5.937480 0.000000 6.931097 2.708297 7.222349 9.638713 8.329200 3.476192 5.973621 4.656724 2.179492 3.920911 7.102053 1.097576 3.444444 2.179715 8.504181 4.692791 5.014553 9.210061 0.000000 4.937279 5.315399 7.588689 7.581312 7.384161 3.462628 5.276266 4.726599 3.915439 2.171551 6.766325 3.440405 1.094254 2.181541 6.819390 5.616746 2.478353 8.407329 4.349403 0.000000 6.739498 4.624083 8.332396 9.514876 8.793856 3.958997 6.440703 5.412824 3.433002 3.437408 7.839253 2.172343 2.183511 1.095092 8.562429 5.923302 4.330045 9.782430 2.504585 2.517847 0.000000 6.547133 0.988697 5.574394 8.957383 7.192503 3.264458 5.087385 3.734601 1.988871 4.427318 5.812912 2.521410 4.693924 3.922537 7.731624 3.234776 5.396502 7.918972 2.345753 5.773451 4.638511 0.000000 C10H7NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:13,14,10,12,8,6,9,7,11,15,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s6s7;s2s6;s6;s3s5s7;s9;s10;s12s13;s1s4s5;s8;s10;s5;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1269679 0.2989829 0.2363015 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= 5886 NPrTT= 30225 LenC2= 5224 LenP2D= 17485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1062.49429199979 -1061.85179887968 0.642493120103 -1062.50654746978 -0.654748590098 -1062.83474291963 -0.328195449852 -1062.84713833162 -0.012395411991 -1062.86229535895 -0.015157027326 -1062.86381069653 -0.001515337583 -1062.86412557835 -0.000314881817 -1062.86420829287 -0.000082714519 -1062.86421946446 -0.000011171586 -1062.86422107038 -0.000001605920 -1062.86428281743 -0.000061747055 -1062.86428289955 -0.000000082121 -1062.86428285030 0.000000049249 -1062.86428295106 -0.000000100757 -1062.86428296305 -0.000000011989 -1062.86428296344 -0.000000000392 -1062.86428296345 -0.000000000012 -1062.86428296350 -0.000000000041 -1062.86428296 19 1.058745161366e+03 -4.496771028306e+03 1.376144574581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280408. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 1.25D+03 3.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 2.14D+02 2.86D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.35D+00 1.24D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 2.44D-03 8.23D-03. 62 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 9.55D-07 9.14D-05. 17 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 7.88D-11 9.96D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 7.21D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 345 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.001 3.697 158.134 0.125 -0.088 53.450 623.087 1.610 374.012 0.284 -0.007 78.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941.900S 2017-12-14T22:21:08.000+01:00 -88.12841 -18.81855 -18.78727 -18.76952 -14.07348 -10.05572 -10.03903 -9.99608 -9.96428 -9.94352 -9.93938 -9.93482 -9.93261 -9.93014 -9.92361 -7.72987 -5.75214 -5.74814 -5.73996 -1.00320 -0.99855 -0.97930 -0.89311 -0.80435 -0.77443 -0.72595 -0.69664 -0.68083 -0.63168 -0.59540 -0.58606 -0.56954 -0.52298 -0.51182 -0.47472 -0.45572 -0.44742 -0.43175 -0.41821 -0.40874 -0.40431 -0.39039 -0.38710 -0.37928 -0.36759 -0.36529 -0.34000 -0.33263 -0.31999 -0.31311 -0.30584 -0.26946 -0.26230 -0.26161 -0.23240 -0.23178 -0.20721 -0.12083 -0.05774 -0.05096 -0.03756 -0.02670 0.00846 0.01511 0.02420 0.06539 0.07409 0.09619 0.10824 0.12410 0.12475 0.14555 0.15305 0.16063 0.16269 0.19392 0.20018 0.21032 0.23122 0.23790 0.24317 0.25054 0.25320 0.26080 0.28385 0.28517 0.30057 0.31000 0.32110 0.32236 0.32809 0.32877 0.34266 0.35205 0.35297 0.36256 0.37288 0.37767 0.38966 0.40054 0.41055 0.42230 0.43030 0.43457 0.45323 0.45796 0.48583 0.48685 0.49886 0.51179 0.52582 0.53727 0.56443 0.58078 0.58756 0.59224 0.60948 0.62546 0.64605 0.68536 0.69618 0.70037 0.71403 0.71914 0.72837 0.75856 0.77195 0.78239 0.79690 0.81780 0.83400 0.85526 0.86742 0.90248 0.92987 0.93890 0.97455 0.98911 0.99859 1.00292 1.05563 1.10190 1.12456 1.14567 1.17486 1.21878 1.32326 1.34460 1.41952 1.44429 1.60895 1.66252 1.69597 5.08463 5.13037 5.26894 7.47710 22.23288 22.36918 22.43079 22.49948 22.54682 22.56228 22.64292 22.66385 22.74431 22.76333 31.42483 41.49248 41.49388 41.52469 191.74636 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 S O O O N C C C C C C C C C C H H H H H H H 0.146118 -0.437633 -0.215815 -0.143496 -0.373378 0.321924 -0.285936 -0.165839 0.164995 -0.319787 0.260858 -0.399565 -0.276134 -0.196692 -0.058721 0.304080 0.244176 0.365112 0.224772 0.236676 0.235549 0.368735 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 S O O O N C C C C C C C C C C 0.146118 -0.068898 -0.215815 -0.143496 -0.008266 0.321924 -0.285936 0.138240 0.164995 -0.075611 0.260858 -0.174793 -0.039458 0.038856 -0.058721 0.00000 -2.21129636e+00 1.28597202e-01 -1.05539714e-02 2.85000626e+02 3.69717084e+00 1.58134224e+02 1.25225836e-01 -8.78639769e-02 5.34504882e+01 -6.9426 -2.4993 0.0007 0.0017 0.0022 4.8516 24.7641 59.5969 93.6376 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 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 24.7583 59.5960 93.6375 103.2389 174.0376 196.5225 202.1246 222.6671 289.2548 347.8931 368.9167 413.7921 432.1526 444.9951 496.4902 504.7463 534.5867 546.2229 572.3673 590.1950 598.5652 632.0002 674.4098 684.7182 731.0728 746.1390 757.0904 784.8341 845.1062 853.6933 932.5503 968.7236 977.7345 987.1173 1045.0058 1075.0459 1127.7087 1156.1929 1176.2685 1211.2244 1240.1051 1272.3977 1304.9524 1341.6351 1345.6709 1395.2115 1442.4647 1490.2978 1584.1469 1603.6574 1611.8583 1642.8165 1700.1855 3115.9636 3119.6770 3145.0249 3157.1014 3174.9614 3547.5892 3590.6692 6.5430 8.7534 7.8085 6.5055 9.1079 5.3970 8.2082 9.0588 4.4503 15.6866 1.1170 4.0971 4.9939 16.9949 3.1517 8.7772 7.5874 3.1922 10.9855 4.0654 7.5665 5.9314 1.8897 6.8707 2.8157 3.1417 1.3976 5.8354 1.4951 5.1599 1.3841 1.4213 1.3396 4.9011 2.1615 2.3595 3.6428 1.4195 1.1210 2.3498 2.9027 3.5862 1.9196 1.3924 1.5309 5.8329 2.4842 2.4822 6.0998 7.1366 7.0793 7.8137 11.4864 1.0870 1.0889 1.0879 1.0929 1.1000 1.0783 1.0662 0.0024 0.0183 0.0403 0.0409 0.1625 0.1228 0.1976 0.2646 0.2194 1.1186 0.0896 0.4133 0.5495 1.9828 0.4577 1.3175 1.2776 0.5611 2.1204 0.8343 1.5972 1.3959 0.5064 1.8979 0.8867 1.0305 0.4720 2.1177 0.6291 2.2156 0.7092 0.7859 0.7545 2.8137 1.3907 1.6067 2.7295 1.1180 0.9138 2.0311 2.6301 3.4208 1.9260 1.4767 1.6333 6.6898 3.0454 3.2481 9.0190 10.8135 10.8366 12.4247 19.5625 6.2181 6.2442 6.3400 6.4182 6.5332 7.9959 8.0993 0.0127 1.1536 0.2068 0.4490 9.6085 0.0497 0.4573 1.9494 3.6772 5.4064 141.2314 0.8499 27.6973 25.0953 29.1172 17.4946 24.4962 0.7478 23.3832 5.1674 32.8046 13.4914 40.4453 1.9408 47.5067 14.5291 142.8613 16.8497 0.6668 3.6131 0.5144 14.2915 0.0153 23.6521 1.4060 96.2324 193.3072 21.1117 28.7998 128.4043 240.3944 155.8616 1.6646 34.4203 27.4362 56.9176 47.5671 16.8806 14.0824 314.5077 36.9488 185.9767 672.3707 14.5448 12.3663 2.9413 16.1603 16.0152 93.4633 53.7228 16 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