Gaussian 09 GINC-KIMIK2063 CBGUSER 000291925 EM64L-G09RevD.01 10-Apr-2018 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 238.24289999999985 0 1 AuxInfo=1/0/N:18,16,13,14,15,10,11,12,6,7,8,9,17,3,4,5,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s4;s5s6;s5s7;s3;s3;s3;s10;s11;s12;s13s14;s2s15;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17205.inp" -scrdir="/scratch/" chk=000291925.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291925 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 5 18 4 17 10 11 12 6 7 8 9 8 19 9 20 21 22 13 23 14 24 15 25 16 26 16 27 17 28 29 30 31 32 33 1.761 1.8099 1.4276 1.2954 1.4047 1.4066 1.4716 1.41 1.408 1.3984 1.396 1.3942 1.0897 1.3971 1.0875 1.0911 1.0917 1.3975 1.0893 1.3961 1.0885 1.3411 1.0943 1.398 1.0892 1.3993 1.089 1.4745 1.0958 1.0884 1.1032 1.0945 1.095 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 4 10 10 11 2 2 6 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 3 3 13 3 3 14 3 3 15 10 10 16 11 11 16 12 12 17 13 13 14 2 2 15 1 1 1 31 31 32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 17 11 12 12 6 7 7 8 9 9 8 19 19 9 20 20 6 21 21 7 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 14 29 29 15 30 30 31 32 33 32 33 33 102.7987 122.449 119.5083 121.2113 119.2779 117.4909 121.8572 120.4652 120.2997 118.3845 121.2262 119.5101 119.7433 120.7413 119.5568 120.3199 120.1133 119.6603 120.5379 119.7996 119.5794 120.6206 119.8 120.0874 120.0151 119.8961 120.0883 120.0425 119.8673 123.5563 114.7713 121.6704 120.2302 119.7853 119.9845 120.2168 119.8664 119.9168 122.0122 122.3223 115.6645 119.8669 120.0927 120.0404 118.0471 125.8247 116.1259 111.9321 111.7491 107.5071 108.7817 108.3853 108.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 5 5 5 17 17 4 4 11 11 12 12 10 10 12 12 10 10 11 11 2 2 7 7 2 2 6 6 1 1 9 9 1 1 8 8 4 4 19 19 4 4 20 20 3 3 23 23 3 3 24 24 3 3 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 18 18 18 4 4 17 17 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 8 9 31 32 33 6 7 15 30 13 23 13 23 14 24 14 24 15 25 15 25 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 5 21 5 21 5 22 5 22 16 26 16 26 16 27 16 27 17 28 17 28 14 29 14 29 13 29 13 29 2 30 2 30 -70.739 112.6604 62.4281 -59.8693 -178.6552 127.7422 -57.2039 178.8915 -1.6814 -0.2341 179.3271 -179.6587 -0.0975 0.5326 -179.9809 179.9684 -0.5451 -38.6077 141.9011 141.9664 -37.5248 175.3541 -3.814 0.2279 -178.9401 -175.1017 3.7498 -0.1926 178.659 -176.9456 2.5071 -0.4431 179.0096 177.046 -2.9688 0.4783 -179.5365 0.0865 -179.3703 179.246 -0.2108 -0.1569 179.8578 -179.0109 1.0038 -0.1368 179.9046 -179.6985 0.3429 -0.4616 179.5937 -179.949 0.1063 179.876 -0.4982 -0.6668 178.959 0.2112 -179.8399 -179.8303 0.1186 0.0887 -179.8603 -179.9666 0.0844 -179.7981 0.7193 0.5527 -178.9299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 7931 LenP2D= 25268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.16D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00352 0.01083 0.01107 0.01261 0.01664 0.01760 0.01914 0.01972 0.02001 0.02028 0.02039 0.02058 0.02071 0.02076 0.02087 0.02100 0.02107 0.02114 0.02120 0.02123 0.02151 0.02174 0.02255 0.02356 0.02760 0.03230 0.04333 0.09273 0.10505 0.10739 0.14524 0.15443 0.15792 0.15961 0.15973 0.15992 0.16000 0.16001 0.16006 0.16015 0.16066 0.16144 0.16209 0.16253 0.19898 0.21430 0.21956 0.21996 0.22049 0.22388 0.22624 0.23011 0.23399 0.23858 0.24196 0.25421 0.25985 0.26602 0.27974 0.31790 0.33307 0.33927 0.34149 0.34210 0.34279 0.34407 0.34626 0.34845 0.34900 0.34911 0.34929 0.34980 0.34998 0.35046 0.35119 0.36038 0.37404 0.40569 0.41374 0.41590 0.41896 0.43445 0.44109 0.45026 0.45412 0.45631 0.45956 0.46313 0.46958 0.50740 0.57994 0.68466 RFO step: Lambda=-1.07578194D-07. 1 2 3 0.00203074 0.00000211 0.00000000 0.00000141 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.45999 3.54504 2.67759 2.49457 2.69775 2.69512 2.77305 2.68603 2.70163 2.67703 2.68617 2.66109 2.06862 2.65488 2.07145 2.06758 2.07155 2.66025 2.06990 2.66436 2.07363 2.60120 2.08156 2.67825 2.07074 2.67260 2.07042 2.73962 2.07247 2.07027 2.10098 2.08084 2.08091 2.08022 1.78998 2.12480 2.06032 2.14862 2.07425 2.04070 2.18097 2.06050 2.16971 2.03189 2.08147 2.11809 2.05777 2.10727 2.10698 2.09810 2.07744 2.09511 2.11209 2.07594 2.10356 2.09022 2.08935 2.10751 2.09239 2.08328 2.11501 2.07758 2.09060 2.21967 2.01459 2.04892 2.10245 2.08976 2.09098 2.09498 2.09280 2.09540 2.14308 2.12669 2.01340 2.08611 2.09782 2.09926 2.10510 2.14365 2.03411 1.93324 1.93206 1.83804 1.93551 1.91126 1.91117 -0.01250 -3.13776 1.08658 -1.06786 -3.13187 2.72539 -0.46570 3.08270 -0.08702 -0.00151 3.13831 3.14013 -0.00324 0.00191 -3.14140 -3.13972 0.00015 -0.01917 3.12414 3.12247 -0.01741 3.13472 -0.01751 0.03910 -3.11313 -3.11395 -0.01183 -0.02237 3.07975 -3.12885 0.00219 -0.00402 3.12702 -3.13661 0.01635 0.02045 -3.10978 -0.02626 3.12567 3.12627 -0.00498 -0.00698 3.12325 -3.10956 0.02067 0.00030 3.14098 -3.13953 0.00115 -0.00109 3.14050 -3.14096 0.00064 3.13724 -0.00060 -0.00610 3.13925 0.00056 3.14135 -3.14012 0.00067 -0.00017 -3.14096 3.14142 0.00064 3.13404 0.01887 -0.01108 -3.12625 0.00001 -0.00007 -0.00011 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00002 -0.00003 -0.00002 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00011 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00002 -0.00004 -0.00001 0.00001 -0.00157 -0.00157 0.00105 0.00108 0.00105 -0.00004 -0.00008 0.00008 0.00006 -0.00002 -0.00007 0.00001 -0.00004 0.00004 -0.00002 0.00002 -0.00004 -0.00073 -0.00074 -0.00071 -0.00072 -0.00009 -0.00006 -0.00005 -0.00002 0.00007 0.00005 0.00004 0.00001 0.00006 0.00005 0.00006 0.00005 -0.00007 -0.00005 -0.00007 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00001 0.00002 0.00006 0.00003 0.00007 0.00015 0.00017 0.00006 0.00008 0.00003 -0.00047 -0.00022 -0.00006 -0.00004 0.00001 -0.00003 0.00009 -0.00018 0.00010 -0.00011 -0.00008 0.00001 0.00014 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00026 -0.00042 0.00005 -0.00011 0.00006 0.00010 -0.00017 0.00006 -0.00006 0.00005 0.00001 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0.00005 0.00011 -0.00020 0.00013 -0.00012 -0.00009 0.00001 0.00017 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 0.00023 -0.00048 0.00004 -0.00008 0.00003 0.00017 -0.00027 0.00009 -0.00014 0.00014 -0.00001 -0.00006 -0.00003 0.00009 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00006 -0.00008 -0.00001 -0.00005 0.00006 -0.00003 0.00003 0.00001 -0.00008 0.00000 0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00016 0.00010 0.00044 0.00011 0.00021 -0.00024 -0.00043 -0.00007 -0.00200 -0.00164 0.00116 0.00109 0.00100 -0.00112 -0.00132 -0.00007 -0.00010 0.00001 -0.00008 0.00014 0.00005 -0.00001 0.00012 -0.00014 -0.00001 -0.00092 -0.00104 -0.00078 -0.00090 -0.00019 -0.00008 0.00001 0.00011 0.00033 0.00018 0.00013 -0.00002 0.00056 0.00024 0.00019 -0.00013 -0.00039 -0.00059 -0.00005 -0.00025 -0.00016 0.00015 -0.00027 0.00004 -0.00011 0.00009 0.00004 0.00024 -0.00001 0.00005 0.00008 0.00014 0.00002 0.00008 -0.00012 -0.00005 -0.00023 -0.00039 -0.00011 -0.00027 0.00001 0.00008 -0.00005 0.00002 -0.00002 -0.00008 -0.00008 -0.00015 -0.00019 -0.00016 -0.00004 -0.00001 3.46003 3.54451 2.67738 2.49449 2.69774 2.69512 2.77310 2.68614 2.70143 2.67717 2.68605 2.66100 2.06863 2.65505 2.07147 2.06758 2.07153 2.66027 2.06990 2.66438 2.07363 2.60117 2.08156 2.67824 2.07074 2.67262 2.07042 2.73967 2.07248 2.07027 2.10099 2.08085 2.08092 2.08028 1.79021 2.12432 2.06037 2.14854 2.07428 2.04087 2.18070 2.06060 2.16957 2.03204 2.08146 2.11803 2.05774 2.10736 2.10693 2.09814 2.07745 2.09512 2.11209 2.07593 2.10358 2.09028 2.08927 2.10749 2.09235 2.08335 2.11497 2.07760 2.09061 2.21959 2.01459 2.04900 2.10243 2.08976 2.09099 2.09498 2.09281 2.09540 2.14307 2.12672 2.01339 2.08613 2.09780 2.09926 2.10515 2.14350 2.03421 1.93368 1.93217 1.83825 1.93527 1.91084 1.91109 -0.01450 -3.13940 1.08774 -1.06678 -3.13087 2.72426 -0.46702 3.08263 -0.08712 -0.00150 3.13823 3.14027 -0.00318 0.00190 -3.14128 -3.13987 0.00014 -0.02009 3.12310 3.12168 -0.01831 3.13454 -0.01759 0.03910 -3.11302 -3.11362 -0.01166 -0.02224 3.07973 -3.12829 0.00243 -0.00383 3.12689 -3.13700 0.01576 0.02040 -3.11003 -0.02642 3.12582 3.12600 -0.00495 -0.00709 3.12334 -3.10952 0.02091 0.00029 3.14103 -3.13945 0.00129 -0.00107 3.14058 -3.14107 0.00058 3.13701 -0.00099 -0.00621 3.13897 0.00057 3.14142 -3.14017 0.00069 -0.00019 -3.14104 3.14134 0.00049 3.13384 0.01870 -0.01113 -3.12627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.006571 0.002031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 5 18 4 17 10 11 12 6 7 8 9 8 19 9 20 21 22 13 23 14 24 15 25 16 26 16 27 17 28 29 30 31 32 33 1.8309 1.876 1.4169 1.3201 1.4276 1.4262 1.4674 1.4214 1.4296 1.4166 1.4215 1.4082 1.0947 1.4049 1.0962 1.0941 1.0962 1.4077 1.0953 1.4099 1.0973 1.3765 1.1015 1.4173 1.0958 1.4143 1.0956 1.4497 1.0967 1.0955 1.1118 1.1011 1.1012 1.1008 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 4 10 10 11 2 2 6 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 3 3 13 3 3 14 3 3 15 10 10 16 11 11 16 12 12 17 13 13 14 2 2 15 1 1 1 31 31 32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 17 11 12 12 6 7 7 8 9 9 8 19 19 9 20 20 6 21 21 7 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 14 29 29 15 30 30 31 32 33 32 33 33 102.5582 121.7418 118.0478 123.1066 118.8456 116.9232 124.9606 118.058 124.3152 116.4189 119.2595 121.3577 117.9017 120.7378 120.721 120.2125 119.0285 120.041 121.0139 118.9423 120.5251 119.7608 119.711 120.7512 119.8853 119.3634 121.1809 119.0365 119.7826 127.1777 115.4275 117.3947 120.4613 119.7343 119.8044 120.0337 119.9085 120.0578 122.7897 121.8506 115.3594 119.525 120.1963 120.2787 120.6132 122.8224 116.5461 110.7668 110.6991 105.3119 110.8965 109.5074 109.5019 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 18 18 5 5 5 17 17 4 4 11 11 12 12 10 10 12 12 10 10 11 11 2 2 7 7 2 2 6 6 1 1 9 9 1 1 8 8 4 4 19 19 4 4 20 20 3 3 23 23 3 3 24 24 3 3 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 18 18 18 4 4 17 17 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 8 9 31 32 33 6 7 15 30 13 23 13 23 14 24 14 24 15 25 15 25 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 5 21 5 21 5 22 5 22 16 26 16 26 16 27 16 27 17 28 17 28 14 29 14 29 13 29 13 29 2 30 2 -0.7164 -179.7806 62.2563 -61.184 -179.4432 156.1531 -26.6828 176.6255 -4.9861 -0.0865 179.8122 179.916 -0.1854 0.1094 -179.989 -179.8929 0.0087 -1.0982 179.0002 178.9043 -0.9974 179.6064 -1.003 2.24 -178.3695 -178.4163 -0.678 -1.2816 176.4566 -179.2698 0.1256 -0.2305 179.1649 -179.7145 0.9368 1.1715 -178.1772 -1.5044 179.0877 179.1223 -0.2856 -0.4 178.949 -178.1647 1.1843 0.0172 179.9651 -179.8819 0.0659 -0.0626 179.9374 -179.9635 0.0366 179.7506 -0.0344 -0.3495 179.8655 0.032 179.986 -179.9158 0.0382 -0.0096 -179.9635 179.9903 0.0365 179.5671 1.081 -0.635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:18,16,13,14,15,10,11,12,6,7,8,9,17,3,4,5,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s4;s5s6;s5s7;s3;s3;s3;s10;s11;s12;s13s14;s2s15;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.963226 0.000000 10.652224 4.855690 0.000000 4.540527 1.427586 6.185918 0.000000 1.761032 4.205314 8.908071 2.780809 0.000000 4.039819 2.425808 7.143999 1.410026 2.414327 0.000000 4.022388 2.478378 6.801780 1.408018 2.413774 2.446198 0.000000 2.746188 3.705861 8.463527 2.422563 1.398374 1.394241 2.810688 0.000000 2.717984 3.743009 8.181036 2.423886 1.396001 2.812107 1.397123 2.434812 0.000000 11.159612 5.263175 1.404726 6.655169 9.412635 7.613867 7.279147 8.954120 8.675496 0.000000 11.641383 5.981509 1.406556 7.252915 9.914628 8.141469 7.875674 9.444110 9.220010 2.428588 0.000000 9.246022 3.606904 1.471562 4.847885 7.515205 5.866671 5.410826 7.137559 6.772600 2.506216 2.483623 0.000000 12.539424 6.620152 2.427844 8.025243 10.790424 8.936673 8.671948 10.292799 10.067747 1.397471 2.798149 3.783434 0.000000 12.966770 7.200481 2.428298 8.523869 11.227649 9.386024 9.175610 10.717773 10.537828 2.798450 1.396149 3.767658 2.420922 0.000000 8.232114 2.376700 2.479027 3.724010 6.477017 4.699342 4.457588 6.013592 5.830419 3.040066 3.650777 1.341051 4.405060 4.843590 0.000000 13.381888 7.477796 2.805565 8.866256 11.627417 9.744114 9.530821 11.104675 10.921800 2.423763 2.423576 4.276981 1.398013 1.399305 5.150767 0.000000 6.812550 1.295447 3.841138 2.387620 5.068266 3.482247 3.069512 4.705859 4.413548 4.479644 4.887951 2.463549 5.860598 6.175632 1.474521 6.588264 0.000000 1.809937 6.679105 11.142337 5.293003 2.790928 4.638649 4.943046 3.374828 3.778614 11.832177 11.966449 9.708592 13.207512 13.325348 8.808392 13.902033 7.365447 0.000000 4.909593 2.630212 6.998435 2.167989 3.408300 1.089698 3.429852 2.164386 3.901660 7.437386 7.946391 5.841212 8.691553 9.126115 4.648745 9.462727 3.668578 5.358794 0.000000 4.875690 2.725197 6.379901 2.170538 3.401393 3.432029 1.087517 3.898069 2.158528 6.831213 7.470663 5.016137 8.215632 8.752370 4.219439 9.082897 2.958447 5.813521 4.327666 0.000000 2.900464 4.578488 9.264480 3.412938 2.167135 2.155563 3.901733 1.091105 3.422739 9.749734 10.204161 7.981091 11.054895 11.453323 6.841404 11.844571 5.602788 3.254067 2.493521 4.989050 0.000000 2.855819 4.631239 8.799691 3.414317 2.166404 3.903840 2.158687 3.424309 1.091745 9.290211 9.829982 7.391800 10.679159 11.149664 6.551836 11.536427 5.160772 3.963542 4.993380 2.485376 4.324494 0.000000 10.578004 4.752756 2.165791 6.127529 8.850538 7.110698 6.717464 8.426106 8.101337 1.089288 3.417521 2.730449 2.157994 3.887718 2.823738 3.409433 4.160407 11.389693 6.982343 6.267423 9.238038 8.706351 0.000000 11.462890 6.076569 2.167073 7.232043 9.775239 8.080175 7.822945 9.326020 9.108059 3.416691 1.088492 2.692902 3.886633 2.155839 3.901775 3.408568 4.908726 11.634513 7.912211 7.454014 10.069240 9.704137 4.319779 0.000000 9.189102 3.996220 2.170852 5.029583 7.514252 6.098114 5.403652 7.266465 6.700061 3.372634 2.722610 1.094349 4.542855 4.085065 2.130039 4.829467 2.716080 9.528542 6.194173 4.936985 8.143726 7.225915 3.682295 2.553835 0.000000 13.035976 7.155657 3.413651 8.558168 11.302113 9.455367 9.196089 10.803524 10.581178 2.156736 3.887343 4.660431 1.089198 3.408437 5.099920 2.159350 6.531110 13.814856 9.199396 8.733549 11.554730 11.182774 2.481470 4.975828 5.478637 0.000000 13.760664 8.092128 3.414738 9.377481 12.036892 10.200957 10.029215 11.515780 11.367612 3.887483 2.156279 4.638502 3.407622 1.089035 5.764687 2.159655 7.029427 14.015564 9.919873 9.618072 12.225922 11.973439 4.976751 2.480527 4.795933 4.307653 0.000000 8.518717 2.562982 2.756795 3.990375 6.764200 4.807000 4.880921 6.169979 6.230240 2.859833 4.010885 2.137916 4.140232 5.000088 1.095810 5.055764 2.185089 9.206111 4.597374 4.744616 6.921017 7.015438 2.428779 4.464820 3.115652 4.668590 5.981673 0.000000 14.448534 8.526324 3.893942 9.924553 12.692324 10.780244 10.600303 12.148844 11.993128 3.409833 3.409131 5.365343 2.159823 2.160430 6.218918 1.088378 7.665279 14.977003 10.464621 10.146662 12.870520 12.606382 4.307376 4.305856 5.897720 2.488071 2.487307 6.063294 0.000000 6.730591 2.137341 4.146446 2.725015 5.060443 3.851870 3.043962 4.893460 4.292550 5.007316 5.000759 2.675258 6.370469 6.364203 2.196337 6.951936 1.103207 7.120620 4.201820 2.806698 5.828104 4.911798 4.831259 4.818814 2.459766 7.133063 7.124226 3.137147 8.040291 0.000000 2.439968 6.559303 11.005186 5.242730 3.028505 4.354030 5.185915 3.130705 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2.796624 3.439403 4.198094 11.511903 6.670026 6.815204 9.089373 9.179498 0.000000 11.475690 6.264575 2.181133 7.321624 9.827696 8.573384 7.462060 9.732169 8.766849 3.441312 1.097318 2.686613 3.915737 2.174609 4.062743 3.439324 4.983091 12.621680 8.728339 6.721732 10.672368 9.084855 4.353962 0.000000 9.148750 3.992083 2.180540 4.969906 7.474805 6.247746 5.125272 7.377794 6.452167 3.492516 2.640817 1.101512 4.645217 4.049293 2.122110 4.874953 2.679286 10.267206 6.487821 4.459832 8.334683 6.854857 3.868673 2.363115 0.000000 13.365810 7.270487 3.454561 8.683483 11.538823 9.485652 9.503754 10.885154 10.895917 2.170869 3.914204 4.712998 1.095786 3.439247 5.159670 2.180189 6.602198 13.991211 9.094253 9.165259 11.543663 11.582451 2.488332 5.011522 5.616321 0.000000 13.865476 8.328867 3.459665 9.527750 12.167045 10.703261 9.813019 11.950432 11.157633 3.923559 2.174558 4.665288 3.441281 1.095617 5.952164 2.180085 7.138417 14.928574 10.704610 9.108711 12.837156 11.520470 5.018839 2.501261 4.722089 4.347323 0.000000 8.694423 2.595768 2.851906 4.010762 6.865583 4.861000 4.934441 6.243174 6.294887 2.841415 4.253128 2.165814 4.209458 5.270177 1.096702 5.258331 2.160193 9.350548 4.635870 4.810708 6.978551 7.079462 2.190108 4.746466 3.115786 4.675639 6.300190 0.000000 14.698589 8.737229 3.951722 10.093322 12.906971 11.090865 10.669585 12.447692 12.070041 3.443812 3.440344 5.418363 2.184203 2.182390 6.371601 1.095542 7.777208 15.537345 10.864584 10.128972 13.218360 12.602055 4.340873 4.345570 5.949182 2.512939 2.515423 6.281142 0.000000 6.741655 2.137681 4.164358 2.683414 5.057859 4.021273 2.750115 5.026381 4.077850 5.096938 4.999668 2.697053 6.459463 6.387018 2.185983 7.018430 1.111789 7.857114 4.488684 2.270136 6.026659 4.597988 4.967898 4.772805 2.418593 7.246613 7.127237 3.127467 8.113631 0.000000 2.489283 6.677698 11.624620 5.414417 3.104880 4.337959 5.438483 3.027308 4.460601 11.972958 12.767655 10.282845 13.346897 14.066897 9.082060 14.340121 7.803489 1.101131 4.777466 6.453021 2.374661 4.956322 11.259704 12.705030 10.342844 13.722210 14.941200 9.138029 15.394419 7.958444 0.000000 2.488393 6.668256 11.487407 5.398350 3.094090 4.333018 5.426332 3.019523 4.453393 11.932823 12.557706 10.119527 13.312620 13.878243 8.996887 14.232740 7.682623 1.101169 4.780050 6.451702 2.374882 4.959381 11.292119 12.425168 10.093400 13.751426 14.706909 9.152242 15.295921 7.720395 1.813847 0.000000 2.412806 7.884750 12.744033 6.530047 3.833256 5.601474 6.282597 4.198176 5.072844 13.231741 13.787695 11.343002 14.626451 15.134003 10.241202 15.529902 8.877808 1.100804 6.169853 7.218737 3.691070 5.276447 12.600770 13.605701 11.257828 15.082369 15.942648 10.434337 16.604251 8.841932 1.798273 1.798243 0.000000 2.1312568 0.0863775 0.0835065 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 7849 LenP2D= 24967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1070.19695610297 -1070.29288497545 -0.095928872481 -1070.45118480011 -0.158299824656 -1070.45454550507 -0.003360704961 -1070.46550963825 -0.010964133181 -1070.46657759344 -0.001067955190 -1070.46669397722 -0.000116383773 -1070.46670916321 -0.000015185994 -1070.46680930441 -0.000100141197 -1070.46680914033 0.000000164076 -1070.46680949884 -0.000000358507 -1070.46680961281 -0.000000113971 -1070.46680962454 -0.000000011735 -1070.46680962520 -0.000000000655 -1070.46680962521 -0.000000000013 -1070.46680962529 -0.000000000080 -1070.46680963 16 1.066736121203e+03 -4.829493316022e+03 1.531375496303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03872988e+00 9.91722399e-01 -3.69794023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034565950 -0.028494506 -0.007835614 0.020136221 -0.000840146 0.008194954 0.012489566 0.004291977 -0.004339186 -0.020121055 -0.002736267 0.003617340 -0.005655357 0.002254054 -0.000505357 -0.001444400 -0.000038713 0.006008354 -0.003714737 -0.000569943 -0.004295642 -0.003330752 0.004185343 0.009093083 -0.004278067 -0.002317458 -0.009199031 0.001725063 -0.007646210 0.004038122 -0.001519553 0.004721740 -0.004218042 -0.025327736 0.008612542 -0.008699203 -0.001358431 -0.010357226 0.003132265 -0.006428088 0.009004388 -0.000390081 0.032057565 -0.007531994 0.003336721 -0.010850737 -0.000881982 0.002040328 -0.026140371 -0.004711286 0.000861720 0.005333548 0.024176529 0.002229604 -0.002680118 -0.000491315 0.002059586 -0.004086581 -0.001798336 -0.003374261 0.002609316 0.000005789 0.001636102 0.002666974 0.000109171 -0.000776858 0.003025767 -0.002963483 -0.000874485 0.002503658 0.004551903 -0.001386235 0.005200556 0.004167590 -0.000585174 -0.001613081 -0.004115694 0.000697675 -0.003004630 0.003504222 -0.000090374 -0.000089581 0.000378180 0.000431581 -0.004866442 -0.000774788 0.000643564 0.005010680 0.002905065 -0.002643188 -0.001111981 0.001854369 0.005015649 -0.002552627 0.002246152 -0.003780569 0.002849461 -0.000699669 -0.000043348 0.034565950 0.008707924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.48501889136 -1070.48507957014 -0.000060678775 -1070.48507928302 0.000000287120 -1070.48517899018 -0.000099707162 -1070.48517680250 0.000002187684 -1070.48517939234 -0.000002589848 -1070.48517939184 0.000000000500 -1070.48517939895 -0.000000007110 -1070.48517939954 -0.000000000583 -1070.48517939960 -0.000000000066 -1070.48517939958 0.000000000019 -1070.48517940 11 1.065867149048e+03 -4.796030532562e+03 1.515106929174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22734 0.97790 1.00778 1.08059 0.85476 1.78965 1.81094 1.79466 0.21213 0.20937 0.21157 0.58916 0.85420 0.65099 0.33087 0.94082 0.50846 1.15973 0.83033 0.88291 0.75656 0.93124 0.90143 1.09199 -0.05863 0.29439 0.28149 1.17439 0.81395 0.75946 0.41059 0.91130 0.80873 0.87759 -0.12990 0.06522 -0.17702 1.17438 0.81410 0.76607 0.36423 0.85996 0.79919 0.92238 -0.06768 0.21445 -0.08895 1.17445 0.81400 0.74407 0.66535 0.83988 0.79325 0.93195 0.00206 0.25962 -0.00134 1.17440 0.81399 0.75387 0.56866 0.91085 0.75347 0.94105 0.05129 0.22886 0.19778 1.17438 0.81407 0.75303 0.52680 0.92316 0.77077 0.92044 0.09223 0.24891 0.10353 1.17435 0.81409 0.74958 0.52516 0.92577 0.78531 0.91336 -0.01098 0.24848 0.01173 1.17437 0.81408 0.75121 0.53776 0.90589 0.77774 0.93238 -0.03909 0.23254 0.13511 1.17438 0.81402 0.75232 0.55958 0.93168 0.80053 0.87764 0.11126 0.20362 0.15322 1.17440 0.81404 0.75387 0.55301 0.92166 0.80135 0.88201 0.07166 0.23074 0.19019 1.17442 0.81396 0.75834 0.54359 0.91963 0.78884 0.88676 0.01483 0.23248 0.17102 1.17442 0.81411 0.75520 0.52880 0.91560 0.80167 0.88668 -0.01802 0.21669 0.16034 1.17441 0.81414 0.75493 0.52924 0.92707 0.79888 0.87977 0.06174 0.18816 0.10596 1.17440 0.81398 0.75672 0.52185 0.91290 0.79961 0.89577 0.03222 0.19206 0.12143 1.17443 0.81416 0.75701 0.53050 0.93801 0.79268 0.86682 0.13970 0.17404 0.05154 1.17446 0.81406 0.77323 0.49541 0.90801 0.79516 0.87013 0.02595 0.22929 0.19063 1.17426 0.81437 0.72411 0.81736 0.90835 0.95485 0.83454 0.23614 0.24685 0.15270 0.51256 0.23280 0.51523 0.24746 0.51700 0.24431 0.51419 0.24687 0.51714 0.25250 0.51589 0.25535 0.51510 0.26880 0.51579 0.25614 0.51592 0.25542 0.51307 0.23627 0.51552 0.25311 0.51422 0.28046 0.50689 0.22630 0.50684 0.22663 0.50553 0.23238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.207769 -0.071439 0.485685 0.241878 -0.223293 -0.394225 -0.327322 -0.136851 -0.221991 -0.378243 -0.392930 -0.303874 -0.235483 -0.234292 -0.220960 -0.238899 -0.276321 -0.863535 0.254641 0.237316 0.238692 0.238940 0.230360 0.228766 0.216097 0.228070 0.228661 0.250661 0.231372 0.205317 0.266811 0.266528 0.262097 0.00000 -2.16263375e-01 2.50759669e-01 4.54455193e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5497 0.6374 0.1155 0.8496 -84.0192 -119.0147 -105.1613 2.4965 11.2225 -4.4028 18.7125 -16.2829 -2.4296 2.4965 11.2225 -4.4028 -114.4226 -88.1237 41.5953 -52.4400 -14.8845 99.2679 -51.6612 -25.5444 19.2266 34.4271 -13144.3408 -343.7005 -671.6699 -277.0115 772.2015 -525.7727 101.6381 167.9064 74.5299 -2810.3546 -2641.1582 -172.7768 -54.5755 76.3746 -163.9882 0 -1070.4851794 7.086E-9 2.928E-5 13.9123217,-12.1059694,-1.8063523,1.8561172,8.3436419,-3.273403 C01 [X(C16H15N1S1)] -0.2162634 0.2507597 0.0454455 @ 0.000041968 -0.000001111 0.000095942 0.000061242 -0.000020520 -0.000009113 0.000011599 -0.000006062 -0.000000302 -0.000093406 0.000013516 -0.000061451 -0.000058773 -0.000007299 -0.000075526 0.000051910 0.000005959 0.000015721 -0.000090288 -0.000002709 0.000056450 -0.000000378 0.000019988 0.000035148 0.000085089 -0.000001040 0.000022031 -0.000010300 -0.000003241 0.000002511 -0.000002146 0.000018988 0.000000882 0.000001771 0.000007016 0.000009822 0.000006411 -0.000006229 -0.000010524 -0.000004106 0.000003562 -0.000002311 0.000001472 -0.000021420 0.000009040 0.000001609 -0.000010821 0.000000634 0.000036634 0.000027388 -0.000023267 -0.000060315 0.000010679 -0.000114570 -0.000010536 -0.000005671 0.000000538 -0.000004909 -0.000002897 -0.000003381 -0.000004185 -0.000004555 -0.000005556 -0.000014290 0.000002430 0.000005676 0.000000810 0.000002754 -0.000003354 -0.000000246 -0.000006264 0.000001549 -0.000001846 -0.000002562 -0.000004838 -0.000002624 0.000002404 0.000002671 0.000001676 -0.000007738 -0.000000160 -0.000001604 0.000005421 0.000004830 0.000004095 0.000002731 0.000007916 0.000012699 -0.000007586 0.000004519 0.000019811 0.000011930 0.000007752 0.000000028 -0.000004109 0.000008931 0.000021129 -0.000012930 0.000021791 238.24289999999985 AuxInfo=1/0/N:18,16,13,14,15,10,11,12,6,7,8,9,17,3,4,5,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s4;s5s6;s5s7;s3;s3;s3;s10;s11;s12;s13s14;s2s15;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291925 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 0 1 AuxInfo=1/0/N:18,16,13,14,15,10,11,12,6,7,8,9,17,3,4,5,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s4;s5s6;s5s7;s3;s3;s3;s10;s11;s12;s13s14;s2s15;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18810.inp" -scrdir="/scratch/" chk=000291925-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291925 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000035 0.042902 0.016359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.515157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.5712620611 218 504 218 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:18,16,13,14,15,10,11,12,6,7,8,9,17,3,4,5,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s4;s5s6;s5s7;s3;s3;s3;s10;s11;s12;s13s14;s2s15;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.101058 0.000000 10.777907 4.953814 0.000000 4.685450 1.416921 6.240361 0.000000 1.830947 4.271489 9.005177 2.857244 0.000000 4.172045 2.419060 7.344735 1.421384 2.446867 0.000000 4.101537 2.524486 6.742511 1.429640 2.454165 2.444552 0.000000 2.878132 3.727808 8.646324 2.467078 1.416625 1.408185 2.827657 0.000000 2.772884 3.790541 8.137133 2.463684 1.421461 2.816435 1.404901 2.448634 0.000000 11.402995 5.353160 1.427589 6.741352 9.587678 7.680701 7.458233 9.052353 8.859696 0.000000 11.733759 6.158985 1.426199 7.354331 10.014849 8.533357 7.679463 9.778981 9.040559 2.446786 0.000000 9.339362 3.671656 1.467435 4.872041 7.583479 6.048417 5.302386 7.298362 6.689355 2.545551 2.491346 0.000000 12.810004 6.752525 2.464730 8.145645 10.993946 9.060342 8.857944 10.440510 10.260808 1.407744 2.818418 3.826848 0.000000 13.108291 7.411110 2.470645 8.663107 11.371480 9.796640 9.048439 11.079402 10.420654 2.827946 1.409918 3.796226 2.446302 0.000000 8.345120 2.406960 2.547417 3.724446 6.540922 4.804916 4.401830 6.113716 5.797422 3.080656 3.798308 1.376495 4.485770 5.010106 0.000000 13.610111 7.671912 2.856184 9.017035 11.822271 10.037156 9.579009 11.384120 10.978500 2.452203 2.446242 4.322870 1.417268 1.414278 5.293101 0.000000 6.924572 1.320068 3.872314 2.391294 5.136842 3.613716 2.978420 4.825430 4.364988 4.529362 4.964373 2.481514 5.932985 6.275266 1.449742 6.689421 0.000000 1.875956 6.814441 11.696324 5.479437 2.892272 4.507334 5.340880 3.108603 4.228430 12.154901 12.767015 10.309494 13.546288 14.100905 9.182490 14.466995 7.837951 0.000000 5.057696 2.592237 7.292056 2.162142 3.444152 1.094669 3.429187 2.181063 3.910864 7.442151 8.562706 6.120714 8.774569 9.745931 4.804876 9.845994 3.856558 5.071509 0.000000 4.932025 2.801365 6.218983 2.196047 3.439926 3.444412 1.096163 3.923168 2.160990 7.070059 7.027702 4.784811 8.439774 8.407949 4.108050 9.041344 2.778841 6.327892 4.341220 0.000000 3.066856 4.580236 9.493648 3.447032 2.191149 2.161313 3.921586 1.094117 3.449478 9.803219 10.669892 8.191002 11.168660 11.939397 6.960314 12.172072 5.746935 2.602293 2.497216 5.017076 0.000000 2.864201 4.686552 8.677613 3.454205 2.183845 3.912385 2.168417 3.442235 1.096215 9.505879 9.462798 7.228081 10.889641 10.855365 6.480842 11.512182 5.068634 4.607762 5.006672 2.480207 4.359485 0.000000 10.881818 4.785647 2.189993 6.199732 9.053796 7.009518 7.067183 8.404659 8.447436 1.095345 3.444933 2.788918 2.166499 3.923222 2.796624 3.439403 4.198094 11.511903 6.670025 6.815204 9.089373 9.179498 0.000000 11.475691 6.264576 2.181133 7.321624 9.827696 8.573384 7.462060 9.732169 8.766848 3.441313 1.097319 2.686613 3.915737 2.174609 4.062743 3.439324 4.983091 12.621680 8.728340 6.721732 10.672369 9.084856 4.353963 0.000000 9.148749 3.992083 2.180540 4.969906 7.474805 6.247746 5.125271 7.377793 6.452166 3.492516 2.640818 1.101512 4.645218 4.049294 2.122111 4.874954 2.679286 10.267206 6.487821 4.459831 8.334684 6.854856 3.868673 2.363116 0.000000 13.365809 7.270487 3.454562 8.683483 11.538824 9.485652 9.503753 10.885154 10.895917 2.170869 3.914204 4.712999 1.095786 3.439248 5.159670 2.180190 6.602198 13.991211 9.094253 9.165259 11.543663 11.582451 2.488332 5.011523 5.616322 0.000000 13.865476 8.328867 3.459665 9.527750 12.167045 10.703261 9.813018 11.950431 11.157632 3.923559 2.174557 4.665288 3.441281 1.095617 5.952164 2.180086 7.138416 14.928574 10.704609 9.108711 12.837156 11.520470 5.018839 2.501261 4.722089 4.347324 0.000000 8.694423 2.595768 2.851905 4.010762 6.865583 4.861000 4.934441 6.243174 6.294887 2.841414 4.253128 2.165815 4.209458 5.270177 1.096702 5.258331 2.160193 9.350549 4.635870 4.810708 6.978552 7.079463 2.190108 4.746466 3.115786 4.675639 6.300189 0.000000 14.698590 8.737230 3.951723 10.093323 12.906971 11.090866 10.669585 12.447692 12.070041 3.443813 3.440344 5.418364 2.184204 2.182390 6.371601 1.095542 7.777208 15.537346 10.864584 10.128971 13.218360 12.602055 4.340874 4.345570 5.949182 2.512940 2.515423 6.281142 0.000000 6.741655 2.137682 4.164357 2.683414 5.057860 4.021274 2.750115 5.026381 4.077850 5.096938 4.999668 2.697053 6.459463 6.387018 2.185984 7.018430 1.111790 7.857115 4.488685 2.270135 6.026660 4.597988 4.967898 4.772805 2.418592 7.246614 7.127236 3.127468 8.113632 0.000000 2.489283 6.677697 11.624619 5.414416 3.104880 4.337959 5.438483 3.027308 4.460601 11.972958 12.767655 10.282845 13.346897 14.066897 9.082059 14.340121 7.803488 1.101131 4.777466 6.453021 2.374661 4.956322 11.259704 12.705030 10.342843 13.722209 14.941200 9.138029 15.394418 7.958444 0.000000 2.488393 6.668255 11.487406 5.398349 3.094089 4.333018 5.426332 3.019523 4.453393 11.932822 12.557705 10.119527 13.312619 13.878243 8.996887 14.232739 7.682622 1.101170 4.780049 6.451702 2.374881 4.959380 11.292119 12.425168 10.093399 13.751425 14.706908 9.152242 15.295921 7.720395 1.813847 0.000000 2.412807 7.884750 12.744033 6.530047 3.833256 5.601474 6.282597 4.198177 5.072844 13.231741 13.787696 11.343003 14.626451 15.134003 10.241203 15.529902 8.877808 1.100804 6.169854 7.218737 3.691070 5.276447 12.600770 13.605701 11.257828 15.082369 15.942648 10.434337 16.604251 8.841932 1.798273 1.798244 0.000000 C16H15NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:18,16,13,14,15,10,11,12,6,7,8,9,17,3,4,5,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s4;s5s6;s5s7;s3;s3;s3;s10;s11;s12;s13s14;s2s15;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1312568 0.0863775 0.0835065 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= 10153 NPrTT= 51143 LenC2= 7849 LenP2D= 24967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1070.20009385353 -1070.28859877084 -0.088504917314 -1070.46401587495 -0.175417104108 -1070.45742128079 0.006594594162 -1070.47652372098 -0.019102440189 -1070.48479295518 -0.008269234206 -1070.48499655941 -0.000203604228 -1070.48501825989 -0.000021700479 -1070.48502047127 -0.000002211381 -1070.48515226174 -0.000131790466 -1070.48515213488 0.000000126852 -1070.48515235830 -0.000000223416 -1070.48515246820 -0.000000109899 -1070.48515247967 -0.000000011470 -1070.48515248203 -0.000000002366 -1070.48515248217 -0.000000000137 -1070.48515248219 -0.000000000018 -1070.48515248218 0.000000000009 -1070.48515248 18 1.065867290367e+03 -4.796030876817e+03 1.515107171906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185840. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.97D+03 4.75D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 4.10D+02 3.96D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.05D+00 1.41D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 8.15D-04 2.93D-03. 73 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.08D-07 3.17D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.46D-11 3.26D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.96D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 620.739 -12.388 177.101 0.173 -2.459 85.691 1171.533 -55.980 389.846 14.311 -8.034 134.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1658.500S 2018-04-10T15:57:19.000+02:00 -88.09403 -13.99654 -9.94199 -9.94133 -9.93588 -9.92859 -9.92545 -9.91990 -9.91414 -9.91362 -9.91354 -9.91327 -9.91303 -9.91258 -9.91165 -9.91105 -9.91077 -9.90638 -7.69511 -5.71855 -5.71316 -5.70428 -0.85102 -0.78683 -0.78249 -0.73565 -0.72300 -0.68632 -0.68216 -0.68011 -0.65894 -0.61018 -0.58072 -0.55719 -0.55380 -0.53998 -0.51550 -0.49749 -0.48054 -0.45763 -0.42956 -0.42508 -0.41622 -0.40736 -0.40297 -0.39201 -0.38795 -0.38155 -0.37795 -0.37540 -0.36361 -0.34864 -0.34058 -0.33748 -0.33111 -0.31627 -0.31375 -0.30649 -0.30267 -0.28602 -0.27732 -0.24785 -0.23373 -0.23156 -0.20957 -0.20276 -0.17451 -0.10107 -0.04574 -0.04191 -0.03891 -0.00554 -0.00052 0.02529 0.02974 0.08594 0.09291 0.09937 0.10216 0.10535 0.11118 0.11754 0.12003 0.12779 0.13536 0.14488 0.15369 0.15432 0.15592 0.16443 0.17567 0.18750 0.19250 0.20274 0.20643 0.21515 0.22117 0.23104 0.24028 0.24563 0.25679 0.25745 0.26495 0.26868 0.27765 0.28872 0.29080 0.30095 0.30689 0.31483 0.31834 0.32791 0.33156 0.33587 0.33923 0.34964 0.35223 0.35445 0.35856 0.36644 0.36830 0.37873 0.38500 0.38655 0.39122 0.39390 0.39775 0.40436 0.40923 0.41197 0.42170 0.42684 0.42875 0.43561 0.43768 0.44463 0.45574 0.46629 0.47233 0.48135 0.49066 0.49792 0.50959 0.51812 0.54284 0.55978 0.58292 0.59894 0.59989 0.60949 0.61627 0.61854 0.63185 0.64031 0.64404 0.65955 0.66282 0.70087 0.70994 0.73174 0.73521 0.75730 0.78946 0.85643 0.87782 0.88890 0.89295 0.89611 0.92541 0.93927 0.94574 0.95345 0.96895 0.97901 0.99479 1.01207 1.02949 1.04041 1.05321 1.05760 1.07569 1.08423 1.11708 1.12988 1.15959 1.18216 1.22235 1.24536 1.28446 1.30648 1.31567 1.31836 1.42226 1.45824 1.47620 1.52447 5.12045 5.13919 5.23190 7.43807 22.26981 22.32379 22.45715 22.52204 22.52883 22.54696 22.55948 22.56773 22.60448 22.63147 22.66008 22.68568 22.70381 22.74447 22.77207 22.77713 31.55745 191.69195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.207687 -0.071443 0.485744 0.241929 -0.223126 -0.394195 -0.327383 -0.136947 -0.221914 -0.378275 -0.392915 -0.303909 -0.235496 -0.234309 -0.220961 -0.238947 -0.276312 -0.863530 0.254618 0.237314 0.238693 0.238913 0.230367 0.228784 0.216117 0.228078 0.228669 0.250660 0.231395 0.205284 0.266800 0.266519 0.262091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C C C C C C C C C C 0.207687 -0.071443 0.485744 0.241929 -0.223126 -0.139577 -0.090069 0.101746 0.016999 -0.147907 -0.164131 -0.087792 -0.007418 -0.005640 0.029699 -0.007552 -0.071028 -0.068120 0.00000 2.01658627e-01 -3.40928827e-02 2.64386499e-01 6.20738892e+02 -1.23879505e+01 1.77101161e+02 1.73003846e-01 -2.45918875e+00 8.56912785e+01 -7.8884 -2.3880 -0.0015 0.0008 0.0011 1.9102 21.3518 27.6384 33.2315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 21.0726 27.5708 33.1948 43.7295 71.4121 103.8740 126.8904 155.5668 183.0239 208.0508 228.6754 236.7615 280.4573 320.9982 336.1734 376.8810 383.2956 402.9918 411.6105 478.7036 504.9795 509.0466 527.7335 613.4332 614.9707 629.5949 653.2887 677.5023 693.9474 718.6133 767.8875 803.9629 818.7436 830.8093 844.8398 851.7314 880.0822 926.9951 945.1667 953.9237 961.7707 965.1134 978.5393 986.6081 987.4930 991.2200 998.3165 1002.9607 1025.6386 1072.7815 1081.9531 1119.4497 1152.7309 1173.2915 1182.9155 1190.8677 1212.9494 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1.1014 1.0967 0.0010 0.0022 0.0037 0.0041 0.0150 0.0321 0.0393 0.0568 0.0517 0.0406 0.1512 0.0620 0.2220 0.1989 0.2865 0.5933 0.4742 0.2659 0.3008 0.5874 0.4903 0.6163 0.4797 1.2136 1.4271 1.5385 1.5487 2.0016 0.4844 1.0745 0.5978 1.8223 0.5217 0.6497 0.5435 2.1588 0.7331 0.7905 0.7115 0.8251 0.7522 0.6491 0.7855 0.8983 3.2155 0.7403 1.2154 0.7641 1.3543 2.3965 1.1511 0.9949 2.2216 0.8690 1.1567 0.9374 1.7519 1.3288 1.7064 1.4816 1.3538 1.4533 2.2413 1.4139 2.3168 5.7066 4.6882 2.8355 1.3106 1.4068 2.5924 2.9979 9.4317 7.8476 8.1942 9.6321 9.2640 8.4017 5.5396 5.4856 6.0856 6.2302 6.2521 6.3650 6.2617 6.3794 6.3152 6.3437 6.3405 6.3979 6.4128 6.5067 6.4812 1.9339 0.2985 0.1250 1.5652 0.4313 3.0165 2.8530 1.2952 12.3498 0.6382 1.6441 0.3246 4.5157 3.0521 2.9079 16.6564 11.1749 0.0035 6.2917 2.8189 12.9620 7.3834 6.6317 6.9850 0.0753 3.6946 8.6351 8.3799 45.3553 0.2816 70.4125 4.1437 11.8845 58.4517 0.7494 0.7342 0.4816 0.5776 2.2933 0.7097 4.9259 7.3556 0.0256 12.5791 0.8632 38.4604 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