Gaussian 09 GINC-KIMIK2080 CBGUSER 000269538 EM64L-G09RevD.01 27-Feb-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 233.0297999999999 0 1 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8877.inp" -scrdir="/scratch/" chk=000269538.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 000269538 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 11 15 6 25 5 9 6 7 8 16 17 18 19 20 21 22 23 10 24 11 12 13 14 26 15 27 15 28 1.7237 1.7219 1.4302 0.986 1.4875 1.2899 1.5595 1.5349 1.5381 1.1042 1.1044 1.0956 1.0932 1.1016 1.0963 1.0962 1.0952 1.4836 1.1037 1.4046 1.4063 1.3962 1.3965 1.0944 1.3969 1.0916 1.3976 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 4 4 4 6 6 7 3 3 3 5 5 16 5 5 5 18 18 19 5 5 5 21 21 22 4 4 10 9 9 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 9 6 7 8 7 8 8 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 12 12 10 13 13 14 26 26 15 27 27 15 28 28 13 14 14 109.5732 122.3145 104.9593 110.4267 111.5932 109.8865 108.8053 110.9825 111.6016 108.9497 103.1561 111.3116 111.4198 110.0931 111.3128 112.6534 110.399 107.7607 106.5276 107.9276 111.7638 111.2901 111.8905 107.4014 107.4962 106.7267 118.8375 126.428 114.7334 120.7204 120.9302 118.3488 119.8512 118.0558 122.0908 120.8095 119.1401 120.0488 117.7684 121.0921 121.1392 118.9597 120.5214 120.5184 118.8305 119.1507 122.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 9 9 9 5 5 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 4 4 24 24 9 9 12 12 9 9 11 11 1 1 10 10 10 10 26 26 11 11 27 27 12 12 28 28 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 5 5 5 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 6 7 8 10 24 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 1 13 1 13 14 26 14 26 15 27 15 27 15 28 15 28 2 14 2 14 2 13 2 13 57.169 -66.1462 176.8997 -173.8788 67.7473 -56.1947 -179.7629 0.6421 -63.9525 58.0108 -178.6795 54.7857 176.7491 -59.9413 176.4838 -61.5529 61.7568 -178.907 -57.7332 63.0018 65.7752 -173.051 -52.316 -54.6138 66.56 -172.7049 -52.2992 -172.3774 68.3171 63.0447 -57.0335 -176.339 -175.9272 63.9946 -55.3109 146.0654 -34.2305 -34.2933 145.4108 -1.4324 179.1162 178.856 -0.5954 -178.9848 1.4755 0.7262 -178.8136 -179.3877 0.4324 0.0731 179.8933 -0.3392 179.9154 179.1964 -0.549 -179.7562 0.3385 0.4237 -179.4816 179.8871 -0.2079 -0.3675 179.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6786 LenP2D= 21891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00290 0.00360 0.00417 0.00729 0.01639 0.01723 0.02016 0.02057 0.02086 0.02103 0.02126 0.02129 0.02134 0.02136 0.03072 0.04451 0.04640 0.05185 0.05302 0.05487 0.05540 0.05660 0.05688 0.05930 0.07426 0.11377 0.13337 0.14468 0.15275 0.15645 0.15973 0.16001 0.16004 0.16023 0.16034 0.16084 0.16179 0.16228 0.16639 0.17787 0.18490 0.22323 0.22617 0.23873 0.24507 0.24645 0.25038 0.25358 0.25943 0.27070 0.28589 0.29140 0.31427 0.33122 0.33217 0.33291 0.33420 0.33564 0.33957 0.34083 0.34140 0.34240 0.34307 0.34340 0.34534 0.34710 0.34867 0.35065 0.41641 0.42018 0.43255 0.45071 0.46124 0.46259 0.48550 0.50142 0.69941 RFO step: Lambda=-7.34796329D-08. 1 2 3 0.00188629 0.00000144 0.00000000 0.00000087 0.00000021 0.00000021 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 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 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 3.45829 3.43301 2.75553 1.88889 2.83057 2.46250 2.95592 2.93493 2.91903 2.10167 2.08611 2.08857 2.08757 2.08440 2.09014 2.08796 2.08886 2.79785 2.08664 2.68224 2.69210 2.66103 2.65565 2.06755 2.65976 2.06424 2.66732 2.06573 1.81868 2.12688 1.81224 1.86184 2.01723 1.91436 1.91732 1.93538 1.93679 1.93757 1.86224 1.90047 1.92333 1.90312 1.91548 1.93407 1.92540 1.89473 1.89138 1.90197 1.94663 1.90938 1.95730 1.88332 1.89302 1.87125 2.11900 2.14706 2.01712 2.13786 2.10647 2.03884 2.10591 2.03359 2.14368 2.13071 2.04581 2.10666 2.05682 2.11088 2.11549 2.06808 2.11228 2.10282 2.07217 2.08278 2.12823 0.70789 -1.40815 2.80346 -2.49635 1.76500 -0.39541 -3.12343 0.01797 -0.83927 1.29844 -2.89809 1.14518 -3.00030 -0.91364 -3.00647 -0.86876 1.21790 3.11433 -1.07645 1.03149 1.16209 -3.02868 -0.92074 -0.95863 1.13378 -3.04147 -0.90245 -2.98463 1.22475 1.14036 -0.94182 -3.01562 -3.02384 1.17717 -0.89664 -3.11187 0.03291 0.02990 -3.10851 0.00266 -3.14084 3.14119 -0.00231 3.14069 0.00215 0.00211 -3.13643 3.14063 -0.00030 0.00087 -3.14006 -0.00049 -3.14136 3.13795 -0.00292 -3.14150 0.00090 -0.00057 -3.14136 3.14132 -0.00108 -0.00099 3.13979 0.00001 -0.00003 -0.00006 -0.00004 -0.00005 -0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00011 0.00000 0.00007 0.00003 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00016 -0.00007 0.00003 -0.00008 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00006 0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00011 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00053 -0.00055 -0.00057 0.00189 0.00193 0.00193 0.00009 0.00043 0.00005 0.00004 0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00020 0.00016 0.00020 0.00021 0.00017 0.00021 0.00021 0.00017 0.00021 -0.00001 0.00001 -0.00003 0.00006 0.00008 0.00004 0.00005 0.00007 0.00003 0.00095 0.00090 0.00063 0.00058 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00007 0.00002 -0.00002 0.00005 0.00001 -0.00005 -0.00001 0.00002 0.00005 0.00002 -0.00007 -0.00008 -0.00011 -0.00006 -0.00003 -0.00022 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00008 0.00000 0.00002 0.00001 -0.00002 0.00004 0.00000 0.00010 -0.00014 -0.00010 0.00006 -0.00008 0.00008 -0.00005 0.00008 -0.00002 -0.00002 0.00000 0.00006 -0.00008 0.00005 0.00016 -0.00004 0.00018 0.00006 -0.00021 -0.00015 0.00005 0.00003 0.00007 0.00001 -0.00008 -0.00008 -0.00005 0.00006 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00008 0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00048 0.00043 0.00038 0.00043 0.00036 0.00025 -0.00016 -0.00027 -0.00044 -0.00043 -0.00038 -0.00038 -0.00037 -0.00033 -0.00026 -0.00025 -0.00020 -0.00079 -0.00064 -0.00074 -0.00074 -0.00059 -0.00069 -0.00078 -0.00064 -0.00074 0.00045 0.00039 0.00043 0.00024 0.00018 0.00022 0.00036 0.00029 0.00033 -0.00042 -0.00047 -0.00032 -0.00036 0.00006 -0.00010 0.00010 -0.00006 0.00013 0.00019 0.00009 0.00015 -0.00015 0.00002 0.00000 0.00017 -0.00006 0.00010 -0.00012 0.00004 0.00004 0.00003 -0.00013 -0.00014 -0.00001 0.00000 -0.00018 -0.00016 0.00000 -0.00009 -0.00011 -0.00008 -0.00017 -0.00004 -0.00015 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00006 -0.00021 -0.00007 -0.00001 -0.00004 0.00006 -0.00005 0.00011 -0.00003 -0.00003 0.00002 0.00009 -0.00011 0.00006 0.00010 -0.00003 0.00015 0.00005 -0.00016 -0.00012 0.00004 0.00002 0.00005 0.00000 -0.00009 -0.00004 0.00002 -0.00005 0.00003 -0.00002 0.00004 -0.00002 0.00006 -0.00009 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00005 -0.00012 -0.00019 0.00232 0.00229 0.00218 -0.00007 0.00016 -0.00039 -0.00038 -0.00033 -0.00041 -0.00041 -0.00035 -0.00027 -0.00027 -0.00021 -0.00059 -0.00048 -0.00054 -0.00053 -0.00042 -0.00049 -0.00058 -0.00047 -0.00053 0.00045 0.00041 0.00040 0.00030 0.00026 0.00025 0.00040 0.00036 0.00036 0.00052 0.00043 0.00031 0.00021 0.00006 -0.00014 0.00015 -0.00005 0.00014 0.00024 0.00005 0.00015 -0.00017 -0.00003 0.00002 0.00016 -0.00002 0.00008 -0.00012 -0.00002 0.00006 0.00001 -0.00008 -0.00013 -0.00006 -0.00001 -0.00016 -0.00011 3.45829 3.43292 2.75541 1.88881 2.83041 2.46247 2.95577 2.93498 2.91901 2.10167 2.08612 2.08859 2.08755 2.08440 2.09014 2.08798 2.08888 2.79789 2.08667 2.68223 2.69210 2.66110 2.65564 2.06755 2.65976 2.06423 2.66736 2.06573 1.81862 2.12668 1.81217 1.86182 2.01719 1.91442 1.91727 1.93550 1.93676 1.93754 1.86226 1.90055 1.92322 1.90318 1.91558 1.93405 1.92555 1.89478 1.89122 1.90185 1.94667 1.90940 1.95735 1.88332 1.89294 1.87121 2.11902 2.14701 2.01715 2.13785 2.10651 2.03882 2.10597 2.03351 2.14371 2.13071 2.04579 2.10668 2.05681 2.11088 2.11549 2.06812 2.11227 2.10280 2.07222 2.08277 2.12820 0.70784 -1.40827 2.80327 -2.49403 1.76729 -0.39323 -3.12351 0.01813 -0.83966 1.29805 -2.89842 1.14476 -3.00071 -0.91399 -3.00674 -0.86903 1.21769 3.11373 -1.07693 1.03095 1.16156 -3.02910 -0.92123 -0.95921 1.13331 -3.04200 -0.90201 -2.98422 1.22516 1.14065 -0.94156 -3.01537 -3.02344 1.17753 -0.89627 -3.11134 0.03334 0.03020 -3.10830 0.00272 -3.14097 3.14134 -0.00236 3.14083 0.00239 0.00216 -3.13628 3.14046 -0.00032 0.00089 -3.13989 -0.00051 -3.14128 3.13782 -0.00294 -3.14143 0.00091 -0.00066 -3.14150 3.14126 -0.00109 -0.00115 3.13968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.008470 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383347e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 11 15 6 25 5 9 6 7 8 16 17 18 19 20 21 22 23 10 24 11 12 13 14 26 15 27 15 28 1.83 1.8167 1.4582 0.9996 1.4979 1.3031 1.5642 1.5531 1.5447 1.1122 1.1039 1.1052 1.1047 1.103 1.1061 1.1049 1.1054 1.4806 1.1042 1.4194 1.4246 1.4082 1.4053 1.0941 1.4075 1.0923 1.4115 1.0931 -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 6 5 4 4 4 6 6 7 3 3 3 5 5 16 5 5 5 18 18 19 5 5 5 21 21 22 4 4 10 9 9 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 9 6 7 8 7 8 8 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 12 12 10 13 13 14 26 26 15 27 27 15 28 28 13 14 14 104.2028 121.8615 103.8335 106.6754 115.5789 109.6849 109.8545 110.8893 110.9698 111.0145 106.6984 108.8887 110.1985 109.0408 109.7488 110.8142 110.3173 108.56 108.3683 108.9749 111.5337 109.3992 112.1449 107.9064 108.4622 107.2146 121.4099 123.0177 115.5724 122.4906 120.6921 116.8171 120.6599 116.5163 122.8238 122.0807 117.2164 120.7026 117.847 120.9446 121.2084 118.4924 121.0246 120.4829 118.7268 119.3344 121.9388 -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 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 25 25 25 9 9 9 5 5 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 4 4 24 24 9 9 12 12 9 9 11 11 1 1 10 10 10 10 26 26 11 11 27 27 12 12 28 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 5 5 5 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 6 7 8 10 24 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 1 13 1 13 14 26 14 26 15 27 15 27 15 28 15 28 2 14 2 14 2 13 2 40.5592 -80.6808 160.6264 -143.0302 101.1272 -22.6555 -178.9596 1.0298 -48.0868 74.3951 -166.0483 65.6138 -171.9043 -52.3477 -172.2582 -49.7764 69.7803 178.4377 -61.6761 59.1 66.583 -173.5308 -52.7547 -54.9256 64.9606 -174.2633 -51.7067 -171.0065 70.1733 65.3377 -53.9621 -172.7824 -173.2533 67.4468 -51.3734 -178.2969 1.8856 1.713 -178.1045 0.1526 -179.9567 179.9767 -0.1325 179.9483 0.1232 0.1208 -179.7043 179.9447 -0.017 0.0497 -179.912 -0.0279 -179.9864 179.7911 -0.1673 -179.9945 0.0515 -0.0329 -179.9869 179.9843 -0.062 -0.057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.0297999999999 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361825 0.000000 6.629980 8.755692 0.000000 4.189646 6.726975 2.873381 0.000000 5.121080 8.206137 2.473818 1.487541 0.000000 6.464374 8.871502 1.430157 2.417156 1.559545 0.000000 4.986881 8.810813 2.905288 2.482461 1.534945 2.533139 0.000000 5.590667 8.812779 3.797205 2.502490 1.538076 2.518792 2.532292 0.000000 3.028603 5.998856 4.112149 1.289910 2.434768 3.657788 3.070680 3.003924 0.000000 2.711881 4.515441 4.986542 2.389730 3.792173 4.770359 4.421744 4.394130 1.483554 0.000000 1.723741 3.976155 6.121127 3.601303 4.893224 6.002500 5.206232 5.461444 2.510518 1.404566 0.000000 4.006719 3.989004 5.110213 2.911835 4.372892 4.969588 5.285139 4.985537 2.514644 1.406325 2.413799 0.000000 2.680366 2.689985 7.163423 4.792249 6.171807 7.152879 6.540309 6.756421 3.804812 2.450650 1.396160 2.814633 0.000000 4.512381 2.694951 6.306058 4.284102 5.757270 6.295168 6.599756 6.367456 3.798471 2.437145 2.788807 1.396481 2.444318 0.000000 3.970929 1.721916 7.217028 5.036058 6.506403 7.249579 7.117488 7.114266 4.276986 2.793537 2.391185 2.406959 1.396873 1.397595 0.000000 6.841967 8.655575 2.071291 2.656213 2.214309 1.104200 3.503101 2.790402 3.866733 4.796688 6.140163 4.716173 7.185431 5.992821 7.093636 0.000000 7.285481 9.965118 1.996013 3.403593 2.215834 1.104410 2.798045 2.793790 4.572669 5.789015 6.979531 6.054758 8.179078 7.391558 8.330807 1.810215 0.000000 5.926451 9.894884 3.318928 3.441531 2.186074 2.834387 1.095623 2.752518 4.070357 5.471635 6.255440 6.311505 7.606587 7.649707 8.195421 3.853791 2.654919 0.000000 4.187918 8.525799 3.886498 2.754242 2.200839 3.505492 1.093189 2.865537 2.855969 4.171230 4.708615 5.263030 6.077349 6.517105 6.839604 4.371903 3.838775 1.768096 0.000000 5.165426 8.722932 2.498628 2.765287 2.179081 2.713883 1.101623 3.488470 3.452048 4.583541 5.311950 5.361659 6.554422 6.591376 7.088842 3.733080 3.043886 1.760872 1.774831 0.000000 5.970879 8.578872 4.142366 2.727146 2.194964 2.800453 3.496060 1.096268 3.213925 4.392400 5.573844 4.721898 6.758452 6.059714 6.935364 2.621930 3.190850 3.789324 3.846517 4.344051 0.000000 6.527244 9.901474 4.064599 3.453227 2.188998 2.743997 2.827089 1.096204 4.053949 5.470033 6.514808 6.047780 7.828849 7.435128 8.201530 3.107666 2.564432 2.603867 3.291127 3.792978 1.766991 0.000000 5.002416 8.670973 4.645086 2.850710 2.195764 3.493583 2.767534 1.095248 2.876515 4.261719 5.117560 5.080077 6.446318 6.410510 6.974419 3.818682 3.790928 3.033915 2.665942 3.812882 1.767293 1.758500 0.000000 2.682799 6.528522 4.833291 2.138436 2.765275 4.225471 3.102407 2.937467 1.103725 2.188455 2.748406 3.401555 4.115894 4.575616 4.835940 4.542714 4.976570 3.979572 2.562223 3.703682 3.307756 3.924556 2.415259 0.000000 6.062147 7.837016 0.986036 2.487599 2.637324 1.990596 3.152080 4.059769 3.647751 4.287849 5.400160 4.320643 6.347481 5.441703 6.339008 2.378972 2.839471 3.826527 3.959602 2.659527 4.318626 4.554483 4.800449 4.512377 0.000000 4.872961 4.857670 4.524972 2.659669 3.994734 4.312885 5.131743 4.584538 2.720426 2.162033 3.405378 1.094407 3.908953 2.162975 3.402947 3.877745 5.392993 6.081754 5.318931 5.231347 4.181059 5.585873 4.893128 3.706349 3.798536 0.000000 2.831992 2.850142 8.082630 5.731603 7.051255 8.104884 7.266249 7.616242 4.681233 3.440522 2.171372 3.906193 1.091577 3.434231 2.172508 8.203191 9.104255 8.313898 6.692399 7.261087 7.683914 8.670239 7.208655 4.828031 7.274177 5.000487 0.000000 5.603032 2.846734 6.705756 4.974705 6.407557 6.734872 7.368408 7.005017 4.677890 3.427024 3.879534 2.164969 3.429126 1.090760 2.165941 6.288255 7.828777 8.391641 7.396305 7.327369 6.578061 8.040802 7.159099 5.518287 5.837260 2.498475 4.330781 0.000000 0.8429220 0.2130970 0.1838241 -9.97928 -9.95613 -9.94522 -9.93868 -9.93580 -9.93356 -9.93064 -9.92943 -9.89313 -9.88453 -9.20690 -9.20146 -7.03212 -7.02678 -7.01887 -7.01815 -7.01342 -7.01266 -0.92670 -0.86764 -0.85353 -0.83329 -0.77666 -0.73302 -0.69957 -0.68502 -0.63065 -0.61389 -0.59714 -0.57722 -0.54571 -0.50847 -0.48001 -0.46051 -0.44420 -0.43801 -0.43266 -0.41562 -0.40951 -0.39863 -0.39132 -0.38043 -0.36424 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0.22535 0.42318 0.44620 -0.18704 -0.38808 -0.35088 -0.42587 -0.06417 -0.06128 0.72538 0.66352 -0.91097 0.24295 -0.39274 -0.24606 -0.05634 -0.80679 -0.38779 1.30992 1.07571 1.87358 0.86611 0.01751 -0.99089 -0.41999 -0.59556 -0.15375 0.42600 0.22815 -0.97920 -0.45903 -0.52037 -0.31668 -0.27582 0.04400 0.35678 0.38118 0.10536 0.20016 -0.89895 0.48368 -0.20887 -1.53887 2.81959 0.83604 0.23876 -0.06714 0.19020 0.04579 -0.27351 0.16517 -0.88070 0.11435 -1.05574 -1.21637 0.30860 0.26757 -0.03570 0.02314 0.43469 -0.21552 -0.50609 0.43079 0.58110 1.41510 0.55880 -0.17000 -1.82381 -0.40646 0.29287 -1.02466 0.21147 0.57989 0.15800 -0.64421 0.80561 -1.80934 -1.43590 -0.63845 -0.65718 -0.46426 1.74555 -0.26555 -3.03950 0.27620 -0.03467 -0.00568 -0.00182 0.08206 0.02479 -0.05006 0.02384 -0.21123 0.12308 -0.04810 -0.09884 -0.08307 -0.10685 -0.05101 -0.02781 0.01000 -0.00202 0.00199 -0.00259 0.07262 0.00044 0.00050 -0.04244 0.02679 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97448 1.00956 1.08913 0.92563 1.80233 1.79777 1.78887 0.22685 0.22763 0.22798 0.92347 0.86104 0.75210 0.91475 0.85505 0.64923 0.74382 1.22404 0.97438 1.00991 1.08872 0.92495 1.78454 1.80132 1.80307 0.22814 0.22745 0.22696 0.69919 0.90522 0.93128 0.54784 0.92975 0.94321 1.13229 0.85955 0.94295 0.89172 1.07904 1.08263 1.30034 0.29820 0.34944 0.50181 1.15975 0.83034 0.87951 0.76972 0.94410 1.08012 0.89152 -0.04047 0.28354 0.26418 1.17441 0.81400 0.74102 0.47042 0.78100 0.88373 0.88723 0.00737 0.02047 0.01244 1.17442 0.81411 0.74589 0.60887 0.94402 0.74378 0.89944 0.21153 0.06655 0.15160 1.17421 0.81429 0.72627 0.69025 0.92445 0.94442 0.85767 0.20803 0.24250 0.13057 1.17422 0.81428 0.72576 0.69884 0.92770 0.87733 0.92127 0.23052 0.15221 0.21557 1.17440 0.81402 0.77047 0.52431 0.90637 0.90093 0.78443 -0.01017 0.22290 0.23830 1.17430 0.81385 0.75364 0.40613 0.90956 0.82893 0.88719 -0.16909 0.09123 -0.19712 1.17435 0.81380 0.74659 0.68911 0.95199 0.82693 0.82176 0.09867 0.19375 0.01040 1.17439 0.81397 0.75708 0.54537 0.93552 0.78215 0.89728 0.11715 0.17423 0.14990 1.17432 0.81402 0.74946 0.49960 0.91721 0.82298 0.90096 0.06629 0.15852 0.11155 1.17434 0.81407 0.75198 0.50429 0.91212 0.82170 0.90144 -0.01537 0.21941 0.14061 1.17439 0.81398 0.75796 0.59467 0.81014 0.85303 0.93277 -0.05185 0.18732 0.05565 0.51748 0.28358 0.51667 0.28304 0.51289 0.26843 0.51623 0.26022 0.50713 0.24283 0.51282 0.25907 0.51249 0.25838 0.51502 0.26643 0.51279 0.25505 0.48376 0.17023 0.51051 0.21862 0.50853 0.21179 0.51254 0.22652 0.2101 -2.3220 -0.7439 2.4473 -108.8284 -107.8288 -100.2677 10.6628 0.8912 -2.1276 -3.1868 -2.1871 5.3739 10.6628 0.8912 -2.1276 -106.6662 -23.6677 -97.1219 -9.2697 -54.4317 -22.4148 -28.0629 1.5111 -29.8820 -4.2921 -5866.7252 -780.0520 -967.1753 91.2253 18.4609 8.1269 206.2994 -48.2503 191.5425 -1224.0240 -1092.6928 -282.3057 50.7026 -29.3856 -11.2506 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 0 233.0297999999999 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527134 0.000000 7.120919 8.657123 0.000000 4.464162 6.893459 2.701407 0.000000 5.342963 8.378002 2.491083 1.497875 0.000000 6.561827 9.026954 1.458162 2.410556 1.564203 0.000000 6.059366 8.960967 3.025903 2.447619 1.553101 2.548627 0.000000 5.057752 9.010568 3.834144 2.574414 1.544683 2.544408 2.551273 0.000000 3.164671 6.132622 3.980339 1.303102 2.449975 3.573528 3.316361 2.908224 0.000000 2.830705 4.652135 4.828252 2.429215 3.826239 4.746472 4.569662 4.373144 1.480559 0.000000 1.830049 4.085270 6.219383 3.724344 4.992358 6.017890 5.713122 5.228726 2.542509 1.419379 0.000000 4.131498 4.096075 4.638712 2.889292 4.385660 4.978979 5.022353 5.282420 2.524819 1.424598 2.422515 0.000000 2.762788 2.781944 7.216462 4.911311 6.276291 7.195174 6.949527 6.611880 3.844963 2.482815 1.408157 2.826752 0.000000 4.641509 2.793748 5.877889 4.294426 5.790965 6.330661 6.378113 6.649820 3.825735 2.476076 2.812349 1.405309 2.464801 0.000000 4.076244 1.816671 7.043409 5.109722 6.583287 7.300543 7.206536 7.197477 4.315952 2.835469 2.411540 2.420679 1.407487 1.411487 0.000000 6.456617 8.964808 2.127492 2.758354 2.193163 1.112155 3.504612 2.690818 3.700941 4.790828 5.967804 5.075007 7.119529 6.370939 7.265312 0.000000 7.431270 10.106362 2.066378 3.379293 2.204038 1.103922 2.730273 2.871328 4.517669 5.772098 7.018896 6.038940 8.235256 7.397654 8.372368 1.804608 0.000000 6.885933 10.054847 3.500578 3.417233 2.189443 2.837757 1.105225 2.752566 4.276640 5.606807 6.707888 6.103819 7.984741 7.470315 8.290562 3.793395 2.573644 0.000000 5.520889 8.664482 3.982759 2.713295 2.202675 3.517249 1.104693 2.849497 3.182007 4.351979 5.320590 4.963125 6.552426 6.255010 6.927840 4.362701 3.785191 1.794188 0.000000 6.626597 8.829245 2.637517 2.683639 2.195086 2.731539 1.103016 3.508243 3.716185 4.740719 5.995967 4.879953 7.103786 6.168136 7.149913 3.788314 2.949014 1.790667 1.797049 0.000000 4.771809 8.755162 4.141211 2.812024 2.205360 2.849511 3.521549 1.106056 2.926736 4.254499 4.995993 5.208018 6.344881 6.510769 6.974341 2.544640 3.335813 3.804986 3.825670 4.370122 0.000000 6.091897 10.098650 4.119674 3.498333 2.177296 2.722941 2.847814 1.104902 3.991789 5.460774 6.332879 6.305502 7.716691 7.688858 8.285661 2.908167 2.608719 2.603353 3.302551 3.810921 1.787641 0.000000 4.531315 8.922980 4.686130 2.955894 2.212501 3.523431 2.761311 1.105378 2.913562 4.330015 4.976763 5.418147 6.383112 6.733618 7.120697 3.756834 3.838946 2.996912 2.616729 3.809967 1.794317 1.779208 0.000000 2.636268 6.691678 4.729713 2.117886 2.717686 4.024772 3.547765 2.574394 1.104205 2.196061 2.727252 3.483899 4.133189 4.669695 4.902124 4.088425 4.832090 4.350204 3.238317 4.210134 2.552558 3.662859 2.257111 0.000000 6.419720 7.666742 0.999556 2.094182 2.458424 1.959736 3.074199 3.883441 3.302007 3.956413 5.366060 3.656272 6.292792 4.882962 6.063600 2.471914 2.841300 3.818550 3.833101 2.657019 4.121022 4.416400 4.608721 4.195998 0.000000 4.986366 4.971014 3.723826 2.529745 3.939667 4.296441 4.512471 5.080301 2.697459 2.156907 3.405455 1.094101 3.920617 2.177623 3.422446 4.497188 5.329612 5.569507 4.648326 4.196525 5.107039 6.006891 5.380737 3.785549 2.724605 0.000000 2.873612 2.921882 8.255847 5.872651 7.172777 8.152562 7.840864 7.354597 4.722839 3.469690 2.181294 3.919099 1.092349 3.456179 2.183467 8.036741 9.176018 8.846500 7.367108 8.064296 7.042401 8.453011 7.028980 4.823183 7.349182 5.012935 0.000000 5.734380 2.927212 6.109314 4.955519 6.422254 6.779438 6.940813 7.425944 4.704185 3.467485 3.905454 2.180221 3.451341 1.093135 2.180059 6.848466 7.826208 8.024643 6.905354 6.575011 7.315840 8.419718 7.595383 5.630820 5.126399 2.527351 4.355092 0.000000 0.7852388 0.2126397 0.1743855 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6763 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.16D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1475.79545315722 -1475.85721069694 -0.061757539713 -1476.07248722707 -0.215276530130 -1476.06029026026 0.012196966809 -1476.11366701467 -0.053376754412 -1476.11840933725 -0.004742322586 -1476.11861440664 -0.000205069390 -1476.11867155313 -0.000057146482 -1476.11867344365 -0.000001890528 -1476.11881423493 -0.000140791272 -1476.11881434619 -0.000000111261 -1476.11881416762 0.000000178568 -1476.11881453394 -0.000000366320 -1476.11881453741 -0.000000003473 -1476.11881453793 -0.000000000514 -1476.11881453801 -0.000000000087 -1476.11881453798 0.000000000033 -1476.11881454 17 1.471526482069e+03 -5.787721053259e+03 1.686735030724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26430269e-02 -9.13542288e-01 -2.92688496e-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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011333628 -0.022978592 0.040356202 0.043956482 0.011060739 -0.005763299 -0.000718907 0.021528510 0.009483138 -0.006404031 0.010620488 -0.003023644 -0.008171211 -0.003023208 -0.009823661 -0.004255647 -0.004613810 0.002263205 -0.000994668 0.008032567 0.005933571 0.000194837 -0.004075752 -0.001046989 0.010317428 0.000656651 -0.001141911 -0.010736459 -0.004612984 0.000976667 0.010578790 0.011554745 -0.025258574 -0.004309826 0.004954802 -0.007095471 0.003109573 -0.001122641 0.003409354 -0.002797027 0.004626048 -0.008168564 -0.022170664 -0.006121403 0.003936500 0.001040804 -0.007833243 -0.004234293 0.000701158 -0.005702649 -0.001921139 -0.006172185 -0.002304629 -0.001691633 0.005209073 -0.006100098 0.002124026 0.001077524 0.001765810 -0.000143994 0.002608949 0.001032354 -0.005966611 -0.006123721 0.001067005 0.000746548 0.003493523 -0.004522863 0.004052611 -0.004944569 -0.001111476 0.002412168 0.006171005 -0.002177541 -0.001007939 -0.001247990 -0.001235597 0.001373787 0.000529035 -0.000048034 0.000666330 0.001392354 0.000684802 -0.001446386 0.043956482 0.009614267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1476.13225886487 -1476.13596636749 -0.003707502623 -1476.13592942489 0.000036942596 -1476.13598694245 -0.000057517555 -1476.13598880257 -0.000001860126 -1476.13616534351 -0.000176540932 -1476.13616550692 -0.000000163409 -1476.13616536588 0.000000141034 -1476.13616557283 -0.000000206947 -1476.13616558823 -0.000000015401 -1476.13616558881 -0.000000000580 -1476.13616558889 -0.000000000081 -1476.13616558886 0.000000000032 -1476.13616559 13 1.470770669369e+03 -5.751771438016e+03 1.669084466535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725569 -100.721889 -18.741246 -14.016739 -9.995907 -9.993325 -9.962551 -9.953855 -9.952285 -9.947563 -9.941331 -9.939845 -9.938357 -9.900826 -9.892190 -9.204539 -9.200866 -7.030290 -7.026724 -7.016560 -7.016247 -7.012943 -7.012391 -0.916977 -0.864070 -0.841215 -0.809028 -0.771623 -0.735024 -0.703787 -0.692085 -0.633725 -0.613204 -0.600672 -0.580531 -0.548648 -0.509693 -0.481400 -0.456604 -0.439809 -0.432870 -0.431550 -0.417345 -0.410808 -0.399765 -0.390071 -0.378024 -0.366400 -0.360044 -0.354299 -0.347157 -0.339394 -0.335029 -0.326380 -0.321127 -0.306968 -0.293097 -0.285657 -0.282661 -0.264394 -0.250445 -0.233323 -0.225016 -0.204921 -0.105842 -0.070920 -0.052061 -0.023744 -0.012160 0.062509 0.074805 0.079172 0.094576 0.103360 0.109056 0.115004 0.123034 0.130961 0.131880 0.136517 0.153445 0.158238 0.160095 0.172526 0.181652 0.190552 0.194928 0.199817 0.215168 0.221105 0.230608 0.243160 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15.953525 15.953803 15.954548 15.954250 15.958886 15.956014 15.956233 21.398186 21.398137 20.479237 20.478975 20.497641 20.497463 20.497566 20.497834 2.438141 1.923903 1.895950 2.556624 2.367769 1.701281 1.879789 2.037946 1.362212 1.563927 1.706350 1.596095 1.704411 1.396196 1.313209 1.626325 1.438639 1.439460 1.460518 1.350499 1.498666 1.348677 1.125072 1.280398 1.442773 1.414087 1.240790 1.558444 1.498895 1.512088 1.337873 1.399314 1.558584 2.369254 2.407655 1.817236 1.998167 1.574126 1.746657 1.855733 2.184661 1.660395 1.506128 2.719848 1.693038 2.767492 1.600537 1.314629 1.700431 1.316943 1.492162 1.321694 1.253283 1.230152 1.356449 1.384762 1.452973 1.253856 1.175364 0.946120 1.111424 1.214437 1.379288 1.260952 1.460587 1.652325 1.447605 1.421353 1.374951 1.648666 1.513775 1.545549 1.320997 1.493758 1.468965 1.534680 1.464560 1.545115 1.736689 1.734705 1.500448 1.721673 1.756619 2.325544 1.938666 1.879418 1.772660 1.944128 2.241834 1.979714 1.755758 1.898244 2.141502 2.223951 2.291779 2.593945 1.797970 2.539659 2.078389 2.130267 2.081218 2.806195 2.842082 2.241419 2.689692 2.757782 2.819457 2.989778 2.469459 2.825243 2.945427 2.452376 2.818438 2.796380 2.765968 2.459626 2.855388 2.901320 2.680293 2.914460 3.058415 3.051779 2.903615 3.043920 3.007820 2.799027 2.788500 3.017227 2.900004 2.765102 2.627675 3.132341 3.004321 2.921530 2.672796 2.970196 2.996356 2.879324 2.967432 2.743088 2.769279 3.084252 3.070077 2.977921 3.918017 4.786504 16.518707 16.516834 16.539663 16.570990 16.559613 16.514657 34.839502 34.893316 57.409412 57.408475 57.413703 57.405319 57.403002 57.399384 57.398732 57.376732 57.393068 57.397256 57.383018 80.068191 105.850503 561.888307 561.989455 1.470770669369D+03 PT2475S 2018-02-27T15:43:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H 0.006263 0.006206 -0.437963 -0.062307 0.207918 -0.360218 -0.712656 -0.737686 -0.325960 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97479 1.00998 1.08990 0.93163 1.80272 1.78428 1.80038 0.22714 0.22882 0.22788 0.92439 0.68742 0.88898 0.94887 0.61707 0.93343 0.74384 1.22401 0.97471 1.01021 1.09079 0.92803 1.78327 1.80183 1.80229 0.22872 0.22728 0.22774 0.67660 0.91270 0.91321 0.58357 0.93427 0.96843 1.13235 0.85949 0.94652 0.90454 1.06897 1.03705 1.33308 0.28222 0.34242 0.53365 1.15975 0.83034 0.87548 0.78000 0.93707 1.10787 0.86503 -0.02135 0.29213 0.28179 1.17445 0.81399 0.74002 0.47808 0.77254 0.87945 0.88169 0.01664 0.02046 0.04691 1.17443 0.81416 0.74259 0.62033 0.92885 0.74247 0.90569 0.18341 0.06835 0.14743 1.17426 0.81428 0.72673 0.69017 0.91243 0.92994 0.86181 0.20547 0.21430 0.15050 1.17423 0.81429 0.72268 0.71799 0.92301 0.86918 0.92338 0.24259 0.13465 0.22340 1.17441 0.81402 0.76813 0.54583 0.89882 0.92689 0.75988 -0.00826 0.23099 0.22437 1.17434 0.81386 0.75382 0.43169 0.90939 0.89546 0.80761 -0.17817 -0.29532 0.15167 1.17450 0.81380 0.74348 0.73862 0.94699 0.76197 0.81692 0.07549 -0.01901 0.22897 1.17440 0.81398 0.75706 0.55785 0.94147 0.90603 0.75705 0.11342 0.11535 0.20654 1.17434 0.81405 0.75189 0.51392 0.92145 0.90585 0.80216 0.07238 0.06344 0.19803 1.17437 0.81409 0.75304 0.52222 0.90474 0.92703 0.78958 -0.03631 0.15010 0.21985 1.17452 0.81398 0.75464 0.63414 0.77534 0.92412 0.82899 -0.04200 0.00625 0.22158 0.51497 0.29391 0.51625 0.28152 0.50956 0.27874 0.51065 0.27215 0.50674 0.24462 0.50893 0.26300 0.50870 0.25891 0.50994 0.27268 0.51162 0.24743 0.47363 0.18125 0.50918 0.21939 0.50652 0.20889 0.51011 0.22595 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 Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H -0.045527 -0.031508 -0.440279 -0.108108 0.175768 -0.327711 -0.679896 -0.745399 -0.335088 0.535653 -0.281736 -0.343142 -0.217511 -0.218712 -0.091564 0.191118 0.202223 0.211704 0.217199 0.248641 0.228067 0.232395 0.217379 0.240952 0.345124 0.271432 0.284587 0.263940 0.00000 -5.07489715e-02 -7.48748780e-01 4.19486580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1290 -1.9031 1.0662 2.1853 -106.9217 -106.0973 -106.5460 10.6519 -5.1472 2.1070 -0.4000 0.4244 -0.0243 10.6519 -5.1472 2.1070 -140.2891 33.4564 -29.9536 -9.6728 -42.8217 11.1144 -34.2384 3.9289 -7.0030 -18.0512 -5955.3883 -1328.8205 -468.7403 42.4815 -90.9372 50.7992 205.9826 -66.0191 214.2103 -1286.2246 -1108.9977 -311.4214 107.3666 -63.6716 17.7305 0 -1476.1361656 8.016E-9 1.688E-5 -0.2974204,0.3155225,-0.0181021,7.9194111,-3.8268191,1.5664842 C01 [X(C11H13Cl2N1O1)] -0.050749 -0.7487488 0.4194866 @ 0.000006890 -0.000012181 0.000002298 -0.000024589 -0.000008435 0.000003087 0.000020808 -0.000038296 0.000010493 -0.000011059 -0.000005790 -0.000015759 -0.000000095 0.000023278 -0.000004020 0.000058152 0.000009275 0.000011720 0.000014953 -0.000012556 -0.000013869 0.000019274 0.000016996 -0.000018575 -0.000044794 0.000011159 0.000009015 0.000007947 0.000004511 0.000003099 -0.000047755 0.000018358 0.000001264 0.000020354 0.000006174 -0.000012222 0.000034204 -0.000005612 0.000010415 -0.000022405 -0.000004731 -0.000005635 0.000046746 -0.000012012 0.000008534 0.000003653 0.000011112 -0.000009679 -0.000002106 0.000002376 0.000009024 -0.000008967 0.000023958 -0.000001594 0.000000073 0.000011832 -0.000007751 -0.000010386 0.000008131 0.000020448 0.000009835 0.000002015 0.000011495 -0.000008688 -0.000000846 -0.000000759 -0.000005829 -0.000015257 -0.000001819 -0.000012804 -0.000012728 -0.000014650 -0.000041283 -0.000016696 -0.000006848 0.000000237 -0.000001817 0.000009099 -0.000006123 -0.000000858 -0.000002484 0.000003760 -0.000001360 0.000005675 233.0297999999999 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000269538 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.0297999999999 0 1 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27018.inp" -scrdir="/scratch/" chk=000269538-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 000269538 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000169 0.000045 0.018497 0.007968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.118554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.7801098584 192 436 192 64 64 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 28 28 28 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 0 233.0297999999999 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527135 0.000000 7.120919 8.657124 0.000000 4.464162 6.893459 2.701407 0.000000 5.342963 8.378002 2.491083 1.497874 0.000000 6.561827 9.026954 1.458162 2.410556 1.564203 0.000000 6.059365 8.960967 3.025903 2.447619 1.553101 2.548627 0.000000 5.057751 9.010569 3.834144 2.574414 1.544683 2.544408 2.551273 0.000000 3.164671 6.132622 3.980340 1.303102 2.449974 3.573529 3.316361 2.908224 0.000000 2.830705 4.652135 4.828252 2.429215 3.826238 4.746472 4.569661 4.373144 1.480559 0.000000 1.830050 4.085271 6.219383 3.724344 4.992358 6.017889 5.713121 5.228726 2.542509 1.419379 0.000000 4.131499 4.096076 4.638711 2.889291 4.385659 4.978979 5.022352 5.282420 2.524819 1.424598 2.422515 0.000000 2.762789 2.781944 7.216462 4.911311 6.276290 7.195174 6.949527 6.611881 3.844963 2.482816 1.408158 2.826752 0.000000 4.641509 2.793748 5.877890 4.294427 5.790965 6.330661 6.378113 6.649821 3.825735 2.476076 2.812348 1.405310 2.464800 0.000000 4.076244 1.816672 7.043409 5.109721 6.583286 7.300543 7.206535 7.197476 4.315952 2.835468 2.411540 2.420679 1.407486 1.411486 0.000000 6.456617 8.964808 2.127492 2.758353 2.193162 1.112155 3.504612 2.690818 3.700941 4.790828 5.967803 5.075006 7.119529 6.370939 7.265311 0.000000 7.431271 10.106363 2.066378 3.379293 2.204039 1.103922 2.730274 2.871329 4.517670 5.772098 7.018896 6.038940 8.235256 7.397655 8.372368 1.804608 0.000000 6.885932 10.054847 3.500578 3.417233 2.189443 2.837756 1.105225 2.752566 4.276640 5.606806 6.707887 6.103818 7.984740 7.470315 8.290561 3.793394 2.573644 0.000000 5.520888 8.664482 3.982759 2.713295 2.202675 3.517249 1.104692 2.849497 3.182007 4.351979 5.320590 4.963125 6.552426 6.255010 6.927839 4.362701 3.785192 1.794188 0.000000 6.626597 8.829245 2.637517 2.683640 2.195086 2.731539 1.103016 3.508244 3.716185 4.740719 5.995967 4.879952 7.103786 6.168137 7.149913 3.788314 2.949015 1.790667 1.797049 0.000000 4.771809 8.755162 4.141212 2.812024 2.205360 2.849512 3.521548 1.106056 2.926737 4.254499 4.995993 5.208018 6.344882 6.510769 6.974341 2.544640 3.335813 3.804985 3.825670 4.370123 0.000000 6.091896 10.098650 4.119675 3.498333 2.177297 2.722942 2.847814 1.104901 3.991789 5.460774 6.332878 6.305502 7.716691 7.688859 8.285661 2.908167 2.608720 2.603353 3.302551 3.810921 1.787641 0.000000 4.531315 8.922980 4.686130 2.955893 2.212501 3.523431 2.761311 1.105379 2.913562 4.330015 4.976762 5.418147 6.383112 6.733618 7.120696 3.756834 3.838947 2.996912 2.616728 3.809967 1.794317 1.779208 0.000000 2.636268 6.691679 4.729713 2.117886 2.717686 4.024772 3.547764 2.574394 1.104205 2.196062 2.727252 3.483899 4.133190 4.669696 4.902124 4.088425 4.832091 4.350203 3.238317 4.210133 2.552558 3.662858 2.257110 0.000000 6.419720 7.666742 0.999556 2.094182 2.458424 1.959736 3.074199 3.883442 3.302008 3.956413 5.366060 3.656272 6.292792 4.882963 6.063600 2.471914 2.841300 3.818550 3.833101 2.657019 4.121022 4.416401 4.608721 4.195998 0.000000 4.986366 4.971015 3.723826 2.529745 3.939667 4.296442 4.512471 5.080301 2.697459 2.156907 3.405455 1.094101 3.920617 2.177623 3.422446 4.497189 5.329612 5.569507 4.648326 4.196525 5.107039 6.006891 5.380737 3.785549 2.724606 0.000000 2.873613 2.921883 8.255848 5.872651 7.172777 8.152562 7.840864 7.354598 4.722839 3.469691 2.181295 3.919100 1.092349 3.456179 2.183467 8.036742 9.176019 8.846500 7.367108 8.064297 7.042402 8.453011 7.028980 4.823184 7.349182 5.012936 0.000000 5.734380 2.927211 6.109314 4.955519 6.422254 6.779439 6.940813 7.425944 4.704184 3.467485 3.905453 2.180221 3.451340 1.093135 2.180058 6.848466 7.826209 8.024643 6.905354 6.575011 7.315840 8.419718 7.595383 5.630820 5.126399 2.527351 4.355092 0.000000 C11H13Cl2NO 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 0 233.0297999999999 AuxInfo=1/0/N:7,8,12,14,13,9,6,10,15,11,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.2/rA:28ClClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s4;s9;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7852387 0.2126397 0.1743855 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= 7750 NPrTT= 38027 LenC2= 6763 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.16D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1475.84153097489 -1475.29811100877 0.543419966121 -1475.88463980940 -0.586528800629 -1476.11942809803 -0.234788288632 -1476.11578965256 0.003638445467 -1476.12599295728 -0.010203304712 -1476.13610970641 -0.010116749136 -1476.13620314466 -0.000093438244 -1476.13624063069 -0.000037486029 -1476.13624759066 -0.000006959979 -1476.13624994436 -0.000002353697 -1476.13617636420 0.000073580164 -1476.13617610546 0.000000258739 -1476.13617641149 -0.000000306030 -1476.13617672100 -0.000000309516 -1476.13617676376 -0.000000042752 -1476.13617676582 -0.000000002061 -1476.13617676595 -0.000000000130 -1476.13617676596 -0.000000000016 -1476.13617676594 0.000000000029 -1476.13617677 20 1.470770606467e+03 -5.751771084519e+03 1.669084191428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 5.40D+02 1.75D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 1.31D+02 1.60D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 8.60D-01 1.21D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 7.87D-04 3.55D-03. 57 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 1.61D-07 3.46D-05. 7 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.80D-11 4.27D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 2.04D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.727 9.406 156.439 1.712 -2.816 80.674 422.561 4.481 307.535 4.010 -7.639 121.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.100S 2018-02-27T15:49:00.000+01:00 -100.72557 -100.72189 -18.74125 -14.01673 -9.99591 -9.99333 -9.96255 -9.95385 -9.95229 -9.94757 -9.94134 -9.93986 -9.93836 -9.90082 -9.89219 -9.20454 -9.20087 -7.03030 -7.02672 -7.01656 -7.01625 -7.01294 -7.01239 -0.91698 -0.86407 -0.84122 -0.80903 -0.77163 -0.73502 -0.70379 -0.69209 -0.63373 -0.61320 -0.60067 -0.58053 -0.54865 -0.50969 -0.48140 -0.45661 -0.43981 -0.43287 -0.43155 -0.41734 -0.41081 -0.39977 -0.39008 -0.37803 -0.36640 -0.36005 -0.35430 -0.34716 -0.33940 -0.33503 -0.32638 -0.32113 -0.30697 -0.29310 -0.28566 -0.28267 -0.26440 -0.25045 -0.23332 -0.22502 -0.20492 -0.10585 -0.07092 -0.05207 -0.02375 -0.01216 0.06251 0.07480 0.07917 0.09458 0.10336 0.10905 0.11500 0.12303 0.13095 0.13188 0.13651 0.15344 0.15824 0.16010 0.17252 0.18164 0.19054 0.19492 0.19981 0.21515 0.22110 0.23060 0.24310 0.24998 0.26256 0.26484 0.27235 0.28450 0.29687 0.30515 0.31219 0.32164 0.33038 0.33243 0.33935 0.34775 0.35311 0.36409 0.36686 0.37810 0.38362 0.38971 0.39076 0.39239 0.40298 0.40628 0.41566 0.42930 0.44300 0.48490 0.49126 0.49941 0.51556 0.52791 0.54264 0.55765 0.58809 0.61339 0.61867 0.62905 0.63387 0.66570 0.67411 0.68883 0.69145 0.69947 0.73016 0.74134 0.77522 0.78862 0.81574 0.82835 0.85757 0.89602 0.92359 0.93144 0.94887 0.96125 0.96644 0.98036 0.99574 1.02535 1.05035 1.06242 1.07974 1.09060 1.10016 1.13662 1.14355 1.14843 1.17050 1.22695 1.23363 1.25039 1.26078 1.28620 1.30504 1.41395 1.54162 1.68155 5.85229 5.86239 5.88412 5.88967 5.89485 5.91722 8.76459 8.84077 22.24189 22.47534 22.48736 22.54652 22.57523 22.59998 22.62503 22.64189 22.65259 22.67577 22.75259 31.53310 41.51308 217.66008 217.75117 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 Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H -0.045554 -0.031499 -0.440293 -0.108011 0.175947 -0.327779 -0.680011 -0.745460 -0.335095 0.535648 -0.281653 -0.343265 -0.217530 -0.218695 -0.091568 0.191131 0.202236 0.211713 0.217206 0.248650 0.228087 0.232426 0.217376 0.240923 0.345111 0.271440 0.284596 0.263926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N C C C C C C C C C C C -0.045554 -0.031499 -0.095182 -0.108011 0.175947 0.065587 -0.002442 -0.067571 -0.094172 0.535648 -0.281653 -0.071825 0.067066 0.045231 -0.091568 0.00000 4.93386202e-02 8.49673026e-01 1.20899938e-01 2.45726559e+02 9.40648867e+00 1.56438531e+02 1.71228198e+00 -2.81566594e+00 8.06742696e+01 -14.4315 -2.4811 -0.0028 -0.0015 0.0014 5.1698 14.3712 48.2739 63.6207 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 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 7.1789 48.2703 63.5937 98.2587 113.9448 159.3012 167.6601 168.8181 194.0766 213.3192 222.4591 247.4136 265.6814 325.5983 333.2847 348.0602 369.5580 393.8742 435.8107 448.6989 485.8115 504.5364 554.8828 560.7022 592.7391 647.2061 711.6546 715.9788 776.2288 835.1262 848.3005 867.6278 867.9489 894.4642 931.1605 962.8576 976.3341 990.2568 1002.6982 1018.8638 1024.0763 1080.8749 1127.8815 1140.3258 1188.4976 1210.0810 1219.9637 1232.8852 1263.9486 1314.0113 1339.9837 1369.6159 1374.1712 1383.1834 1389.8577 1403.0228 1454.6653 1456.8167 1461.4391 1473.3500 1482.5381 1483.6134 1557.4767 1590.1360 1617.3552 2945.4415 2978.3015 2986.9012 3029.3948 3062.6342 3074.0698 3078.5836 3086.1846 3102.8420 3159.1436 3180.6849 3185.7280 3420.4432 4.7575 5.6234 6.8326 3.0108 5.5403 4.5361 4.6467 9.0029 2.3979 1.6345 3.7632 1.1725 2.0708 2.5922 3.6256 3.4943 8.4831 4.8204 3.2233 3.7786 4.0048 3.3372 3.3744 2.6823 1.6175 6.7341 6.7199 3.8438 4.6069 1.3563 4.2656 2.6940 1.4087 2.1681 1.4088 1.3836 1.4409 1.7118 2.6938 1.7722 2.9480 2.4866 1.4610 1.3678 3.0195 2.1774 2.1035 1.7172 1.7226 1.3234 2.1309 1.9407 1.2712 1.2770 3.5726 1.2785 2.7063 1.0597 1.0549 1.0849 1.0581 1.0542 8.5323 7.1325 7.4584 1.0679 1.0361 1.0353 1.0869 1.0957 1.0998 1.0995 1.0995 1.0999 1.0884 1.0965 1.0939 1.0638 0.0001 0.0077 0.0163 0.0171 0.0424 0.0678 0.0770 0.1512 0.0532 0.0438 0.1097 0.0423 0.0861 0.1619 0.2373 0.2494 0.6826 0.4406 0.3607 0.4482 0.5569 0.5005 0.6121 0.4968 0.3348 1.6619 2.0052 1.1610 1.6354 0.5573 1.8085 1.1948 0.6253 1.0220 0.7197 0.7558 0.8092 0.9890 1.5957 1.0839 1.8216 1.7117 1.0951 1.0479 2.5129 1.8785 1.8445 1.5379 1.6214 1.3463 2.2543 2.1449 1.4143 1.4394 4.0661 1.4828 3.3741 1.3251 1.3275 1.3875 1.3702 1.3671 12.1944 10.6257 11.4949 5.4585 5.4146 5.4419 5.8770 6.0552 6.1233 6.1397 6.1699 6.2392 6.3998 6.5359 6.5410 7.3326 1.7275 0.0591 2.2088 5.5192 4.3303 0.1395 0.6747 0.4761 0.0281 0.1348 0.1980 0.2589 1.8895 3.9640 2.1795 7.8852 4.2898 10.2368 9.3907 8.2830 3.9569 15.1785 2.2301 43.1716 115.6660 3.0120 43.5587 0.4195 7.4964 38.3802 47.8763 1.5704 19.2377 6.7874 0.5526 4.4221 2.5950 23.4217 78.0511 3.4221 35.4160 41.4715 48.5660 19.0072 29.8718 15.8319 5.5344 18.2139 15.1975 13.5042 20.3083 36.9335 20.6609 23.8245 10.1248 57.5848 82.3938 3.7237 0.3044 3.6522 7.0430 21.3599 29.8788 125.1140 47.0071 82.7302 18.9458 26.1508 20.9719 28.6153 23.8362 18.9760 67.9644 14.1559 0.3635 2.1078 0.9023 73.6278 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.17 0.00 0.00 -0.03 0.00 -0.05 0.23 0.00 0.00 -0.05 0.00 0.01 -0.07 0.02 -0.10 0.08 -0.02 0.20 -0.04 0.00 -0.06 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 -0.12 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