Gaussian 09 GINC-KIMIK2033 CBGUSER 000134516 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.9117609999999 0 1 AuxInfo=1/0/N:18,19,12,13,14,15,20,10,17,16,11,21,2,1,3,4,9,7,8,6,5/E:(1,2)(3,4)(5,6)(9,10)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34ClClClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s10;s10;s1s15;s2s14;s12;s13;s16s17;s3s4s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11584.inp" -scrdir="/scratch/" chk=000134516.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134516 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 35 35 35 31 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 1 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 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 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 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 16 17 21 21 6 7 8 9 11 12 13 11 14 15 21 18 22 23 19 24 25 17 26 16 27 20 20 28 29 30 31 32 33 34 1.7213 1.7211 1.7323 1.7343 1.6192 1.6202 1.6202 1.5022 1.354 1.417 1.4171 1.4687 1.388 1.3879 1.3457 1.5139 1.094 1.0946 1.5138 1.0936 1.0942 1.3948 1.0873 1.3948 1.0879 1.395 1.3948 1.0935 1.0951 1.095 1.0936 1.0951 1.095 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 6 6 6 7 7 8 5 5 5 11 11 14 6 6 10 7 7 7 18 18 22 8 8 8 19 19 24 10 10 17 10 10 16 1 1 15 2 2 14 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 3 3 4 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 11 12 13 14 15 15 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 17 26 26 16 27 27 15 20 20 14 20 20 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 4 11 11 103.2166 103.2877 115.1235 103.1993 115.1252 115.2217 123.2521 118.4292 118.4053 119.4928 119.498 121.0093 112.7755 123.028 124.1925 109.0089 109.8053 109.0578 110.1769 110.091 108.6846 109.0089 110.1407 109.5981 109.7245 109.6247 108.7323 119.4938 120.7023 119.7927 119.4934 120.4313 120.0753 120.002 119.9986 119.9993 120.0015 119.9974 120.0011 110.9565 110.5794 110.5792 108.8524 108.8633 106.898 110.9449 110.6291 110.5989 108.8266 108.8277 106.9002 120.0031 119.9935 120.0035 116.0913 123.158 120.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 10 10 26 26 10 10 27 27 1 1 15 15 2 2 14 14 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 16 16 16 16 20 20 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 10 21 18 22 23 19 24 25 6 21 6 21 17 26 17 26 16 27 16 27 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 20 2 20 1 20 1 20 17 34 17 34 16 34 16 34 66.2973 173.543 -59.9914 173.7079 66.3954 -60.0044 -53.5977 53.661 179.9992 29.9894 -150.7196 179.9947 -59.2206 59.7692 -179.9977 -59.5627 60.02 -90.7228 89.9958 89.2672 -90.0141 -179.999 -1.2178 0.0111 178.7923 -179.9957 -0.0708 -0.0058 179.9191 0.7869 179.9596 179.9966 -0.8307 -179.7004 -58.8093 59.3951 59.7428 -179.3661 -61.1617 -60.1136 60.7775 178.9818 -179.7632 -58.8791 59.3716 59.5463 -179.5697 -61.3189 -59.7973 61.0867 179.3375 179.9835 0.0003 1.191 -178.7921 -179.9389 -0.0109 0.136 -179.936 179.9502 -0.0606 0.0222 -179.9886 179.9999 0.0108 -0.0169 179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 14878 NPrTT= 71351 LenC2= 12322 LenP2D= 36353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00197 0.00263 0.00448 0.00619 0.00782 0.01740 0.01963 0.02104 0.02146 0.02156 0.02161 0.02171 0.02193 0.02224 0.02255 0.02321 0.02489 0.02876 0.03031 0.04398 0.05414 0.05601 0.05664 0.05703 0.05707 0.05831 0.05851 0.05938 0.10316 0.11136 0.11257 0.13078 0.13427 0.13799 0.14110 0.15389 0.15823 0.15887 0.15929 0.15997 0.16015 0.16026 0.16029 0.16055 0.16803 0.18141 0.19086 0.21645 0.22170 0.23316 0.23497 0.23668 0.24303 0.24960 0.25006 0.25034 0.25348 0.25553 0.26984 0.28407 0.28949 0.30541 0.31207 0.31714 0.32227 0.33371 0.33971 0.34113 0.34230 0.34243 0.34273 0.34322 0.34333 0.34371 0.34389 0.34444 0.34658 0.35037 0.35080 0.35687 0.35874 0.40432 0.42422 0.42618 0.43264 0.43715 0.45724 0.46505 0.46759 0.47443 0.47723 0.49581 0.55707 0.60232 0.70145 RFO step: Lambda=-8.20443427D-09. 1 2 3 0.00156916 0.00000174 0.00000000 0.00000119 0.00000001 0.00000001 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 A54 A55 A56 A57 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 3.43172 3.44064 3.39529 3.40291 3.35769 3.26073 3.21774 2.98738 2.67106 2.84241 2.84517 2.80785 2.68467 2.68601 2.58164 2.88351 2.08620 2.08977 2.87956 2.08933 2.08555 2.65425 2.06391 2.65387 2.06446 2.66308 2.66157 2.09034 2.08454 2.08495 2.08989 2.08383 2.08408 2.06442 1.73185 1.71386 2.06865 1.89395 2.03532 1.97983 2.13569 2.08692 2.11031 2.12313 2.06710 2.09231 2.03401 2.02757 2.21849 1.87916 1.85108 1.90606 1.95450 1.95669 1.91253 1.83940 1.89328 1.88762 1.96210 1.96751 1.90997 2.07419 2.11029 2.09867 2.07637 2.10189 2.10493 2.07792 2.06679 2.13847 2.07377 2.06815 2.14123 1.91248 1.93785 1.93311 1.89086 1.88952 1.89887 1.91193 1.93161 1.93605 1.89357 1.89482 1.89496 2.04351 2.11968 2.11996 1.98489 2.13209 2.16404 0.88049 2.80720 -1.33992 -2.52015 1.98399 -0.27735 -0.95037 0.84131 3.13306 1.07225 -2.14803 2.31835 -1.86982 0.18979 -3.09043 -0.98554 1.08445 -2.50101 0.72916 0.60210 -2.45092 3.12333 -0.00858 0.02077 -3.11114 -3.13104 0.01237 -0.02723 3.11618 0.12378 -2.94271 -3.10610 0.11059 3.05312 -1.14202 0.96969 1.02485 3.11290 -1.05858 -1.13322 0.95482 3.06653 -3.13374 -1.04659 1.05796 1.09032 -3.10572 -1.00116 -1.07856 1.00859 3.11314 -3.13601 -0.00322 -0.00403 3.12875 -3.12587 0.01661 0.01390 -3.12680 -3.14010 -0.00656 0.00060 3.13414 3.12536 -0.00817 -0.00745 -3.14099 0.00000 0.00000 0.00000 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 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0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00040 0.00038 0.00036 0.00114 0.00118 0.00116 -0.00056 -0.00047 -0.00048 0.00024 0.00022 -0.00287 -0.00285 -0.00293 -0.00054 -0.00055 -0.00053 -0.00028 -0.00026 -0.00029 -0.00027 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00005 0.00001 0.00003 -0.00039 -0.00035 -0.00037 -0.00025 -0.00021 -0.00023 -0.00030 -0.00025 -0.00027 -0.00013 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00005 -0.00006 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0.00004 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00005 -0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00002 0.00002 -0.00008 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00015 -0.00021 -0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00034 0.00036 0.00035 0.00070 0.00076 0.00075 -0.00063 -0.00057 -0.00062 0.00014 0.00019 -0.00293 -0.00293 -0.00301 -0.00079 -0.00081 -0.00078 0.00000 -0.00005 0.00004 -0.00001 0.00003 -0.00004 -0.00001 -0.00008 -0.00003 -0.00002 0.00001 0.00002 -0.00007 -0.00007 -0.00002 -0.00003 -0.00044 -0.00041 -0.00040 -0.00029 -0.00027 -0.00026 -0.00038 -0.00036 -0.00034 -0.00021 -0.00019 -0.00020 -0.00015 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 -0.00003 0.00001 0.00003 0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00002 3.43175 3.44067 3.39530 3.40286 3.35762 3.26069 3.21772 2.98738 2.67106 2.84243 2.84517 2.80786 2.68467 2.68601 2.58163 2.88354 2.08619 2.08977 2.87957 2.08932 2.08555 2.65425 2.06391 2.65386 2.06446 2.66308 2.66156 2.09033 2.08454 2.08495 2.08989 2.08383 2.08407 2.06442 1.73194 1.71377 2.06868 1.89397 2.03524 1.97988 2.13567 2.08693 2.11031 2.12311 2.06713 2.09231 2.03401 2.02756 2.21849 1.87930 1.85088 1.90603 1.95453 1.95670 1.91257 1.83939 1.89323 1.88766 1.96211 1.96749 1.90999 2.07419 2.11030 2.09866 2.07636 2.10188 2.10494 2.07792 2.06678 2.13848 2.07376 2.06815 2.14124 1.91250 1.93788 1.93307 1.89086 1.88951 1.89889 1.91193 1.93162 1.93604 1.89357 1.89482 1.89496 2.04350 2.11968 2.11997 1.98491 2.13207 2.16405 0.88083 2.80756 -1.33956 -2.51946 1.98475 -0.27661 -0.95100 0.84075 3.13244 1.07239 -2.14784 2.31542 -1.87275 0.18679 -3.09122 -0.98635 1.08367 -2.50101 0.72911 0.60214 -2.45093 3.12335 -0.00862 0.02075 -3.11122 -3.13107 0.01235 -0.02722 3.11620 0.12371 -2.94279 -3.10612 0.11056 3.05268 -1.14243 0.96929 1.02456 3.11263 -1.05884 -1.13360 0.95447 3.06619 -3.13395 -1.04679 1.05777 1.09016 -3.10586 -1.00131 -1.07874 1.00842 3.11298 -3.13604 -0.00321 -0.00400 3.12883 -3.12586 0.01661 0.01390 -3.12681 -3.14011 -0.00657 0.00061 3.13415 3.12539 -0.00815 -0.00746 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.008710 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.183706e-08 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 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 16 17 21 21 6 7 8 9 11 12 13 11 14 15 21 18 22 23 19 24 25 17 26 16 27 20 20 28 29 30 31 32 33 34 1.816 1.8207 1.7967 1.8007 1.7768 1.7255 1.7028 1.5809 1.4135 1.5041 1.5056 1.4859 1.4207 1.4214 1.3661 1.5259 1.104 1.1059 1.5238 1.1056 1.1036 1.4046 1.0922 1.4044 1.0925 1.4092 1.4084 1.1062 1.1031 1.1033 1.1059 1.1027 1.1028 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 6 6 6 7 7 8 5 5 5 11 11 14 6 6 10 7 7 7 18 18 22 8 8 8 19 19 24 10 10 17 10 10 16 1 1 15 2 2 14 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 3 3 4 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 11 12 13 14 15 15 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 17 26 26 16 27 27 15 20 20 14 20 20 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 4 11 11 99.2278 98.1971 118.5252 108.5154 116.615 113.4361 122.3662 119.5715 120.9117 121.6464 118.4363 119.8808 116.5404 116.171 127.1099 107.6678 106.0593 109.2092 111.9847 112.1099 109.5797 105.39 108.4768 108.1527 112.4203 112.7302 109.433 118.8422 120.9108 120.2447 118.967 120.4292 120.6037 119.0562 118.4185 122.5253 118.8183 118.4963 122.6835 109.5773 111.0306 110.759 108.3381 108.2616 108.7971 109.5454 110.6731 110.9273 108.4933 108.5653 108.5731 117.0847 121.449 121.4647 113.7257 122.16 123.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 10 10 26 26 10 10 27 27 1 1 15 15 2 2 14 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 16 16 16 16 20 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 10 21 18 22 23 19 24 25 6 21 6 21 17 26 17 26 16 27 16 27 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 20 2 20 1 20 1 20 17 34 17 34 16 34 16 50.4485 160.8408 -76.7715 -144.3942 113.6743 -15.8912 -54.4525 48.2037 179.5112 61.4353 -123.073 132.8315 -107.133 10.8744 -177.0685 -56.4673 62.1342 -143.2973 41.7778 34.4977 -140.4273 178.9535 -0.4918 1.1898 -178.2555 -179.3952 0.709 -1.5601 178.544 7.0923 -168.605 -177.9665 6.3362 174.9309 -65.4327 55.5591 58.7195 178.3559 -60.6523 -64.929 54.7073 175.6992 -179.5501 -59.9653 60.6169 62.4705 -177.9447 -57.3625 -61.7971 57.7877 178.3699 -179.6801 -0.1846 -0.2311 179.2644 -179.0994 0.9519 0.7962 -179.1525 -179.9144 -0.376 0.0347 179.573 179.07 -0.4684 -0.4271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.9117609999999 AuxInfo=1/0/N:18,19,12,13,14,15,20,10,17,16,11,21,2,1,3,4,9,7,8,6,5/E:(1,2)(3,4)(5,6)(9,10)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34ClClClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s10;s10;s1s15;s2s14;s12;s13;s16s17;s3s4s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397103 0.000000 7.483620 7.483515 0.000000 5.849662 5.829651 2.941325 0.000000 5.930687 5.311029 4.555874 5.255780 0.000000 5.751638 5.766122 3.047530 3.964497 1.619177 0.000000 6.839758 4.766492 4.784182 5.353837 1.620209 2.538978 0.000000 7.219693 6.827416 5.072815 6.467682 1.620245 2.540254 2.539511 0.000000 4.889429 4.806890 5.648686 5.759072 1.502179 2.635079 2.635988 2.637425 0.000000 3.989922 3.989854 4.102194 3.070177 2.896420 2.351608 3.371799 4.423660 2.854495 0.000000 5.168156 5.168019 2.713256 2.684221 2.619009 1.353978 3.130184 3.845983 3.253880 1.468719 0.000000 7.630233 4.936525 6.152758 6.671775 2.611274 3.878691 1.416958 3.093182 3.210627 4.537688 4.512029 0.000000 8.336054 7.642121 4.679062 6.605338 2.611110 2.969167 2.968230 1.417110 3.924238 5.148955 4.233100 3.554749 0.000000 4.511026 2.703460 4.915499 3.651931 3.236165 3.196567 3.105558 4.846573 3.124877 1.387958 2.467944 4.006541 5.564080 0.000000 2.703580 4.510932 4.915591 3.666494 3.686231 3.184585 4.518185 5.094305 3.181205 1.387900 2.467960 5.585955 5.993209 2.416094 0.000000 1.721266 4.000194 6.249288 4.631763 4.576146 4.421825 5.273083 6.032277 3.701757 2.403746 3.746971 6.109214 7.069539 2.789760 1.394833 0.000000 4.000298 1.721127 6.249220 4.620202 4.222139 4.430519 4.127586 5.824675 3.653576 2.403814 3.746989 4.708865 6.709698 1.394849 2.789805 2.416009 0.000000 8.621628 5.025224 6.614228 7.009364 3.917583 4.888997 2.386841 4.417573 4.591145 5.336222 5.285459 1.513886 4.539087 4.546532 6.529869 7.003578 5.204174 0.000000 9.475947 9.015150 5.863232 8.016590 3.917464 4.349551 4.348096 2.386885 5.016825 6.563988 5.655875 4.638085 1.513792 7.019502 7.285775 8.337901 8.106355 5.594273 0.000000 2.703634 2.703340 6.818922 5.040173 4.802200 4.929188 5.110522 6.354311 3.913885 2.775591 4.244310 5.727885 7.384468 2.415895 2.416018 1.394954 1.394770 6.424382 8.708481 0.000000 5.931738 5.931615 1.732297 1.734325 3.824093 2.372830 4.096679 4.848096 4.595036 2.487856 1.345688 5.498522 4.914160 3.340111 3.340270 4.606109 4.605992 6.037663 6.297861 5.122928 0.000000 8.276655 5.980961 6.504521 7.406517 2.852524 4.201401 2.062775 2.718224 3.543929 5.279602 5.085670 1.093991 3.068143 4.941069 6.249989 6.846191 5.676598 2.152013 3.870912 6.591840 6.069549 0.000000 7.103064 4.371824 6.799489 6.967842 2.845469 4.263781 2.053951 3.536449 2.889351 4.494148 4.798237 1.094575 4.316694 3.846860 5.368879 5.660423 4.244440 2.151369 5.345161 5.161073 5.917740 1.778242 0.000000 8.746889 7.338262 4.837980 6.645283 2.859915 3.336654 2.575678 2.066774 4.239957 5.296996 4.429654 2.980527 1.093648 5.462851 6.323140 7.341206 6.614781 3.689230 2.145955 7.468662 5.046164 2.515700 3.920742 0.000000 8.175399 7.823362 3.733541 5.928209 2.855350 2.572279 3.338712 2.060531 4.233407 4.894884 3.748845 4.242705 1.094234 5.499022 5.723399 6.932875 6.748902 5.135330 2.145128 7.379759 4.205923 3.961223 5.011700 1.778216 0.000000 5.598220 2.848808 4.750457 3.781761 3.274667 3.296572 2.622591 4.779857 3.544900 2.156358 2.688336 3.479481 5.284801 1.087349 3.402747 3.876976 2.152929 3.732158 6.769058 3.399813 3.381004 4.477339 3.525078 4.983923 5.257899 0.000000 2.854047 5.598832 4.750258 3.818310 4.017537 3.263282 5.092590 5.200163 3.615158 2.153912 2.683777 6.238988 6.046956 3.401521 1.087901 2.156382 3.877705 7.273604 7.235242 3.402455 3.383469 6.776912 6.102734 6.534993 5.653994 4.301041 0.000000 9.341641 5.507656 7.692415 8.072433 4.755658 5.876948 3.342753 5.100650 5.268527 6.287850 6.326525 2.161427 5.254045 5.431146 7.414862 7.772736 5.910535 1.093503 6.117835 7.098821 7.121338 2.499900 2.501258 4.396113 5.974304 4.667981 8.185060 0.000000 8.227541 4.176731 6.538587 6.501645 4.194477 4.982932 2.644708 5.025392 4.736029 4.974817 5.094780 2.157922 5.229842 3.983706 6.193693 6.566096 4.541261 1.095113 6.430570 5.851859 5.774162 3.064611 2.500720 4.436079 5.673432 3.087073 7.034401 1.780149 0.000000 9.248071 5.823335 6.229896 6.960270 4.197922 4.927431 2.649205 4.493032 5.156887 5.684390 5.360010 2.157829 4.268254 5.035503 6.961319 7.600077 5.887196 1.094995 5.282739 7.131689 5.923623 2.504105 3.064222 3.274163 4.779134 4.128077 7.618370 1.780173 1.759373 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6.211820 7.483201 7.753940 5.019870 2.197611 8.204846 4.621884 3.847206 4.614952 0.000000 7.797323 8.962441 3.066476 5.673763 3.036924 2.664249 3.591457 2.126067 4.459289 5.096612 3.788890 5.018986 1.103623 6.231791 5.489618 6.858132 7.450277 5.950159 2.199896 7.761098 3.940428 5.190401 5.456909 1.803419 0.000000 5.717430 2.906348 4.611671 2.799692 4.703976 4.042602 4.243884 6.241653 5.075642 2.192095 2.780719 4.604257 6.679307 1.092176 3.455550 3.901477 2.170491 3.893788 8.187230 3.450333 2.982520 5.629085 4.819156 6.491318 6.331571 0.000000 2.915290 5.719354 5.164687 4.986697 3.323032 2.608882 4.578234 4.374464 3.082289 2.187855 2.706917 5.438687 5.324466 3.452562 1.092468 2.174367 3.898843 5.981494 6.416479 3.452412 3.934650 6.345894 5.103588 5.871540 4.956228 4.365136 0.000000 8.108747 5.778885 6.615183 6.681411 4.806661 5.711950 3.413613 6.028634 4.992167 5.437867 5.494830 2.164040 6.562785 5.016130 6.271921 6.685356 5.546415 1.106160 7.802636 6.385648 5.943910 2.522200 2.565121 5.898784 6.956272 4.657913 6.845711 0.000000 6.741331 4.412911 5.388931 5.055961 3.914248 4.390149 2.746491 5.404403 4.186313 3.722422 3.901774 2.180191 5.975731 3.245178 4.683957 5.159700 3.927041 1.103090 7.382777 4.868357 4.396721 3.109272 2.521311 5.492638 6.118492 2.908433 5.357624 1.791145 0.000000 8.292567 5.974440 5.070586 5.418951 4.315499 4.833089 2.660675 5.400278 5.043847 4.896991 4.542700 2.176933 5.578185 4.620667 5.990564 6.710243 5.546383 1.103306 6.916826 6.551726 4.658643 2.550888 3.108980 4.812262 5.811890 4.043868 6.490520 1.790456 1.793991 0.000000 9.925792 11.336316 5.225093 8.086081 4.916399 5.117707 5.299872 3.387985 6.133342 7.567235 6.305316 6.432588 2.161621 8.670902 7.861125 9.176065 9.860659 7.554723 1.105921 10.126147 6.406075 6.175882 6.886454 2.550982 2.550101 8.726739 7.231351 8.402071 8.005206 7.352345 0.000000 8.692465 10.906367 5.584531 8.118845 4.299645 4.581124 5.239163 2.649682 5.202364 6.996684 5.938066 6.374823 2.173564 8.244587 6.975233 8.211296 9.287441 7.645254 1.102718 9.312873 6.363311 6.292606 6.553584 3.109309 2.540541 8.523338 6.186871 8.500271 7.947894 7.684563 1.792399 0.000000 9.365228 11.001192 6.000707 8.578179 4.277202 5.075544 4.763620 2.659089 5.186706 7.412615 6.378335 5.616849 2.176865 8.485296 7.555619 8.739609 9.533204 6.952629 1.102846 9.685994 6.803486 5.250599 5.879587 2.538282 3.112638 8.642925 6.939827 7.667047 7.481909 6.965452 1.793313 1.790799 0.000000 2.920233 2.924728 8.110928 6.381590 6.420569 6.164450 6.856085 7.985867 5.652853 3.943511 5.428785 6.875319 9.037192 3.458447 3.457468 2.187658 2.187100 6.644420 10.305305 1.092446 6.368761 7.948417 6.323819 9.229013 8.813327 4.350915 4.354654 7.027347 5.637705 7.382075 11.144687 10.272405 10.631690 0.000000 0.2317564 0.1373129 0.1173384 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= 258 260 262 262 262 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14878 NPrTT= 71351 LenC2= 12206 LenP2D= 35641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.89D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2945.33036641537 -2944.65210287716 0.678263538210 -2945.52860187549 -0.876498998326 -2945.91271363973 -0.384111764246 -2945.94847221678 -0.035758577051 -2945.96748480595 -0.019012589170 -2945.97095204520 -0.003467239252 -2945.97139104886 -0.000439003652 -2945.97145455457 -0.000063505719 -2945.97145977024 -0.000005215667 -2945.97151274935 -0.000052979114 -2945.97151092869 0.000001820667 -2945.97151388704 -0.000002958348 -2945.97151399323 -0.000000106192 -2945.97151410604 -0.000000112808 -2945.97151410947 -0.000000003439 -2945.97151411034 -0.000000000866 -2945.97151411035 -0.000000000007 -2945.97151411035 -0.000000000005 -2945.97151411 19 2.938465865793e+03 -1.216174157380e+04 3.681760093565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47365931e+00 -3.25282582e-01 -9.21072810e-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 34 17 17 17 17 15 8 8 8 8 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 -0.027342132 0.007222535 0.031912953 -0.006071533 -0.035001535 -0.025492773 0.025567028 0.017832785 -0.003485879 -0.026495005 0.008977357 -0.015159790 0.003715456 -0.013878291 0.015131554 0.034253417 0.054137891 -0.002418685 -0.002342782 0.016732338 -0.052550608 0.015395850 -0.006663431 0.038844370 -0.045955692 -0.038459969 0.051524792 -0.009104700 0.009120484 -0.008248082 -0.027492688 0.003519734 -0.013802324 0.007867553 -0.036369200 -0.006808926 0.035029171 0.020247527 -0.013389251 0.000332900 -0.010456646 -0.018527694 -0.006381128 0.010607298 0.014221424 0.022131183 -0.004246543 -0.023682464 0.005879273 0.027612106 0.020309204 -0.001370460 0.005539752 -0.005094639 -0.000233378 -0.004001575 0.007670674 -0.012776293 -0.011111384 0.002405061 0.005047055 -0.014623458 0.012281625 0.007885941 -0.001650616 0.005932250 -0.004071849 -0.005835162 0.005493967 0.000342206 -0.003070193 -0.009507354 -0.002619430 0.007350062 -0.003823589 0.003422165 -0.000219921 -0.002868761 0.000842573 0.003344610 0.002426239 0.002017802 -0.006267371 0.000476801 -0.005667996 -0.001464490 -0.002203155 0.005372211 0.002595811 -0.002722306 0.004244554 0.003189166 -0.004144868 -0.000506965 0.004110611 0.004201915 0.002752156 -0.005835462 0.000178311 -0.003666464 -0.002984822 0.000920009 0.054137891 0.017253118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2946.03431747384 -2946.03433453879 -0.000017064948 -2946.03433430910 0.000000229685 -2946.03433463684 -0.000000327737 -2946.03433465350 -0.000000016660 -2946.03433465914 -0.000000005646 -2946.03433465983 -0.000000000690 -2946.03433465984 -0.000000000009 -2946.03433465981 0.000000000034 -2946.03433466 9 2.936170049167e+03 -1.198346046577e+04 3.594352815527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741928 -100.738708 -100.719705 -100.715320 -76.536881 -18.829273 -18.813361 -18.812156 -18.769899 -10.027653 -10.012610 -9.991334 -9.989168 -9.973666 -9.969297 -9.962226 -9.946336 -9.943645 -9.940624 -9.905723 -9.902468 -9.220684 -9.217318 -9.198687 -9.194297 -7.047115 -7.043752 -7.032331 -7.032079 -7.029089 -7.028668 -7.024604 -7.020288 -7.010650 -7.010268 -7.006245 -7.005804 -6.505491 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0.08079 0.22345 0.14464 0.51541 0.25774 0.51020 0.24256 0.51377 0.25850 0.51227 0.24248 0.50913 0.20081 0.50690 0.20063 0.50568 0.27706 0.51014 0.24830 0.50790 0.25752 0.50591 0.28188 0.50772 0.25322 0.50821 0.25828 0.50629 0.20741 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 34 Cl Cl Cl Cl P O O O O 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 -0.032539 -0.045279 0.061341 0.046714 1.394998 -0.533866 -0.524116 -0.496669 -0.574287 0.327015 0.589167 -0.236088 -0.219828 -0.365572 -0.303623 -0.074029 -0.071080 -0.647532 -0.657839 -0.224704 -0.606256 0.226859 0.247240 0.227731 0.245250 0.290058 0.292464 0.217262 0.241556 0.234577 0.212206 0.239061 0.233503 0.286305 0.00000 1.24467222e+00 -1.89196155e-01 -9.88089200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1636 -0.4809 -2.5115 4.0678 -143.3277 -153.7191 -167.8799 -0.1557 -1.7478 9.3682 11.6478 1.2565 -12.9043 -0.1557 -1.7478 9.3682 95.9844 -7.1429 64.4190 28.0754 14.1320 45.0081 5.8954 18.7430 19.6506 22.0082 -6462.9146 -2471.4356 -3222.8170 -394.5743 -234.5034 -592.1126 212.1240 -274.9832 208.3725 -1490.8684 -1741.4429 -968.4566 63.1030 -111.7456 -185.2773 0 -2946.0343347 5.608E-9 7.52E-6 8.6598634,0.9341719,-9.5940353,-0.1157398,-1.2994607,6.9650476 C01 [X(C12H13Cl4O4P1)] 1.2446722 -0.1891962 -0.9880892 @ -0.000003238 0.000007632 -0.000002848 0.000002128 -0.000013325 -0.000000211 0.000001665 -0.000005133 -0.000008941 0.000005805 -0.000015204 -0.000005037 -0.000009749 0.000023099 -0.000003348 0.000012672 -0.000015304 0.000007529 -0.000011833 0.000003235 0.000003284 -0.000002923 0.000001870 0.000005375 0.000004046 0.000009608 -0.000002641 0.000002677 -0.000002517 0.000001200 -0.000005779 -0.000000022 -0.000017010 0.000010267 -0.000015904 0.000013075 -0.000000194 0.000014464 -0.000005285 0.000002161 -0.000008504 -0.000003677 -0.000002306 0.000001458 -0.000004128 -0.000000494 0.000002008 -0.000004702 0.000003248 -0.000006386 0.000000847 -0.000003504 -0.000004102 0.000004569 -0.000004423 0.000012449 -0.000000294 -0.000000398 -0.000002403 -0.000002956 -0.000009025 -0.000005828 -0.000014510 0.000001858 -0.000000661 0.000011362 0.000003595 0.000002802 0.000013044 0.000000193 0.000002086 0.000002089 -0.000002744 0.000004616 -0.000006391 0.000001849 -0.000009474 -0.000002999 -0.000002981 0.000005279 -0.000006509 0.000006689 -0.000007039 0.000013816 0.000005093 -0.000003718 0.000012962 0.000004894 -0.000010261 0.000008432 -0.000002739 0.000009872 -0.000003944 -0.000004233 0.000014586 -0.000004354 -0.000003026 0.000013066 0.000002197 0.000000753 -0.000002346 0.000000003 380.9117609999999 AuxInfo=1/0/N:18,19,12,13,14,15,20,10,17,16,11,21,2,1,3,4,9,7,8,6,5/E:(1,2)(3,4)(5,6)(9,10)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34ClClClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s10;s10;s1s15;s2s14;s12;s13;s16s17;s3s4s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134516 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13Cl4O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.9117609999999 0 1 AuxInfo=1/0/N:18,19,12,13,14,15,20,10,17,16,11,21,2,1,3,4,9,7,8,6,5/E:(1,2)(3,4)(5,6)(9,10)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34ClClClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s10;s10;s1s15;s2s14;s12;s13;s16s17;s3s4s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13071.inp" -scrdir="/scratch/" chk=000134516-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134516 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 35 35 35 31 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 1 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 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 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| 0.000207 0.000061 0.115923 0.029476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.102220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2506.9031744258 276 616 276 100 100 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 34 34 34 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 0 380.9117609999999 AuxInfo=1/0/N:18,19,12,13,14,15,20,10,17,16,11,21,2,1,3,4,9,7,8,6,5/E:(1,2)(3,4)(5,6)(9,10)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34ClClClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s10;s10;s1s15;s2s14;s12;s13;s16s17;s3s4s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550267 0.000000 7.938656 7.488586 0.000000 7.037864 5.287834 3.012383 0.000000 5.674820 6.786843 4.245182 5.480695 0.000000 5.430654 6.442115 2.961705 4.065642 1.776812 0.000000 6.798375 6.495168 4.023001 5.203947 1.725504 2.667905 0.000000 6.838851 8.466655 4.536145 6.508739 1.702757 2.630434 2.782589 0.000000 4.706558 6.525671 5.672454 6.393685 1.580854 2.887714 2.814340 2.745849 0.000000 4.106456 4.107294 4.204983 3.287114 3.359125 2.466271 3.753006 4.825647 3.584038 0.000000 5.275690 5.319549 2.776252 2.803507 2.800689 1.413464 3.103814 3.971738 3.661862 1.485851 0.000000 7.163983 6.349939 5.389708 6.166428 2.793118 4.011944 1.504139 3.881496 3.199921 4.508563 4.257186 0.000000 8.024251 9.207423 3.884160 6.408615 2.792883 3.093607 3.267103 1.505597 4.142482 5.495908 4.314220 4.529371 0.000000 4.625475 2.784459 4.902838 3.262784 4.353617 3.702655 4.280977 5.942113 4.473830 1.420666 2.537936 4.683937 6.573232 0.000000 2.783392 4.627072 5.209506 4.503531 3.567069 2.892052 4.472842 4.915893 3.294262 1.421377 2.497882 5.163875 5.838295 2.459801 0.000000 1.815989 4.082710 6.526236 5.400036 4.676568 4.262712 5.489713 6.093283 4.022977 2.434346 3.783932 5.886988 7.136296 2.809492 1.404367 0.000000 4.077348 1.820709 6.289916 4.446100 5.283064 4.834755 5.333009 6.925607 5.008216 2.432342 3.808879 5.474051 7.732701 1.404569 2.806471 2.403554 0.000000 7.532651 5.497406 5.527691 5.713195 3.908770 4.666144 2.446205 5.173296 4.320158 4.531865 4.441633 1.525890 5.647384 4.255853 5.452737 6.037619 5.003208 0.000000 9.008918 10.662670 5.174550 7.835071 4.041575 4.460322 4.638880 2.409670 5.133873 6.893973 5.753459 5.735612 1.523800 8.032297 7.070666 8.334918 9.143793 6.970110 0.000000 2.778420 2.783094 7.024779 5.415360 5.459879 5.103107 5.896397 7.031176 4.851843 2.851066 4.336386 6.056949 8.018341 2.468405 2.467064 1.409239 1.408440 5.872817 9.317945 0.000000 6.464769 5.779321 1.796711 1.800744 3.816815 2.359569 3.718014 4.719464 4.914905 2.554123 1.366143 4.920347 4.637157 3.165516 3.710826 4.919735 4.532485 4.867238 6.076541 5.293290 0.000000 8.129740 7.399774 5.872956 7.002851 3.375961 4.724413 2.097591 4.032948 3.862054 5.542378 5.137853 1.103969 4.520231 5.765995 6.171702 6.932564 6.575833 2.192791 5.539259 7.145948 5.694995 0.000000 6.488126 6.177547 6.068990 6.648774 2.767764 4.182373 2.140071 3.975406 2.588574 4.460250 4.494729 1.105857 4.938949 4.672803 4.839415 5.386349 5.233238 2.195790 6.057668 5.594896 5.399215 1.805523 0.000000 8.541766 9.076172 3.777717 6.318284 2.999698 3.447615 2.843831 2.131746 4.435445 5.655247 4.449708 4.000975 1.105625 6.546906 6.211820 7.483201 7.753941 5.019871 2.197611 8.204846 4.621885 3.847206 4.614952 0.000000 7.797323 8.962441 3.066476 5.673762 3.036924 2.664249 3.591458 2.126067 4.459288 5.096612 3.788889 5.018987 1.103623 6.231791 5.489617 6.858132 7.450277 5.950160 2.199896 7.761098 3.940428 5.190401 5.456909 1.803419 0.000000 5.717430 2.906348 4.611671 2.799692 4.703975 4.042602 4.243884 6.241654 5.075641 2.192095 2.780720 4.604258 6.679307 1.092177 3.455551 3.901477 2.170492 3.893788 8.187231 3.450334 2.982520 5.629084 4.819156 6.491319 6.331571 0.000000 2.915291 5.719354 5.164687 4.986697 3.323032 2.608882 4.578234 4.374464 3.082289 2.187854 2.706917 5.438688 5.324466 3.452562 1.092467 2.174367 3.898843 5.981494 6.416479 3.452412 3.934650 6.345893 5.103587 5.871540 4.956228 4.365136 0.000000 8.108747 5.778885 6.615184 6.681410 4.806661 5.711949 3.413612 6.028634 4.992167 5.437866 5.494829 2.164040 6.562785 5.016129 6.271920 6.685356 5.546415 1.106159 7.802636 6.385648 5.943910 2.522200 2.565121 5.898784 6.956272 4.657912 6.845710 0.000000 6.741331 4.412911 5.388931 5.055960 3.914248 4.390149 2.746491 5.404403 4.186313 3.722422 3.901774 2.180191 5.975731 3.245178 4.683957 5.159700 3.927042 1.103090 7.382778 4.868357 4.396721 3.109272 2.521311 5.492638 6.118493 2.908433 5.357624 1.791145 0.000000 8.292567 5.974440 5.070587 5.418951 4.315499 4.833089 2.660674 5.400278 5.043847 4.896991 4.542700 2.176932 5.578185 4.620667 5.990563 6.710242 5.546384 1.103306 6.916826 6.551726 4.658643 2.550888 3.108980 4.812262 5.811889 4.043868 6.490519 1.790456 1.793991 0.000000 9.925792 11.336317 5.225093 8.086081 4.916399 5.117707 5.299873 3.387985 6.133342 7.567235 6.305316 6.432589 2.161621 8.670902 7.861124 9.176065 9.860659 7.554724 1.105921 10.126147 6.406075 6.175882 6.886454 2.550982 2.550101 8.726739 7.231350 8.402071 8.005207 7.352345 0.000000 8.692465 10.906368 5.584530 8.118845 4.299645 4.581124 5.239163 2.649682 5.202364 6.996684 5.938066 6.374824 2.173565 8.244587 6.975233 8.211296 9.287441 7.645255 1.102718 9.312873 6.363311 6.292606 6.553584 3.109309 2.540541 8.523338 6.186871 8.500271 7.947894 7.684563 1.792399 0.000000 9.365227 11.001192 6.000707 8.578179 4.277202 5.075544 4.763620 2.659089 5.186705 7.412614 6.378335 5.616849 2.176865 8.485296 7.555618 8.739608 9.533204 6.952629 1.102845 9.685994 6.803486 5.250598 5.879586 2.538282 3.112638 8.642925 6.939827 7.667047 7.481909 6.965451 1.793314 1.790800 0.000000 2.920233 2.924728 8.110928 6.381590 6.420568 6.164450 6.856085 7.985867 5.652853 3.943511 5.428785 6.875319 9.037191 3.458447 3.457468 2.187658 2.187099 6.644420 10.305305 1.092445 6.368760 7.948417 6.323818 9.229013 8.813327 4.350915 4.354654 7.027346 5.637705 7.382074 11.144687 10.272405 10.631690 0.000000 C12H13Cl4O4P 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 0 380.9117609999999 AuxInfo=1/0/N:18,19,12,13,14,15,20,10,17,16,11,21,2,1,3,4,9,7,8,6,5/E:(1,2)(3,4)(5,6)(9,10)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34ClClClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s10;s10;s1s15;s2s14;s12;s13;s16s17;s3s4s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2317564 0.1373129 0.1173384 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= 14878 NPrTT= 71351 LenC2= 12206 LenP2D= 35641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.89D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2945.40390169015 -2944.36702465714 1.036877033011 -2945.13604057621 -0.769015919072 -2945.27243681276 -0.136396236544 -2945.92834041727 -0.655903604514 -2945.94061509575 -0.012274678475 -2946.02551666285 -0.084901567103 -2946.03301544935 -0.007498786501 -2946.03384037170 -0.000824922354 -2946.03397908901 -0.000138717305 -2946.03399673271 -0.000017643697 -2946.03424408346 -0.000247350754 -2946.03424382485 0.000000258611 -2946.03424467364 -0.000000848790 -2946.03424515233 -0.000000478696 -2946.03424526415 -0.000000111820 -2946.03424527156 -0.000000007405 -2946.03424527219 -0.000000000633 -2946.03424527232 -0.000000000126 -2946.03424527238 -0.000000000064 -2946.03424527 20 2.936170297849e+03 -1.198346031387e+04 3.594352596324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510385. IVT= 250906 IEndB= 250906 NGot= 939524096 MDV= 208640540 LenX= 208640540 LenY= 208563923 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= 38226 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741269885. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.77D+02 9.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.37D+02 2.31D+00. 102 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.04D+00 1.43D-01. 102 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.71D-03 3.12D-03. 84 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.83D-07 4.22D-05. 17 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.72D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.45D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.037 -12.453 222.653 24.436 16.463 159.991 440.928 -49.472 461.442 61.924 43.808 265.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3408.900S 2017-07-12T21:46:36.000+02:00 -100.74193 -100.73871 -100.71970 -100.71532 -76.53689 -18.82929 -18.81335 -18.81215 -18.76990 -10.02765 -10.01262 -9.99133 -9.98916 -9.97368 -9.96929 -9.96221 -9.94633 -9.94364 -9.94062 -9.90573 -9.90247 -9.22069 -9.21732 -9.19868 -9.19429 -7.04712 -7.04376 -7.03233 -7.03208 -7.02909 -7.02867 -7.02460 -7.02028 -7.01065 -7.01027 -7.00624 -7.00580 -6.50550 -4.72203 -4.72178 -4.72122 -1.01001 -0.96725 -0.94830 -0.90272 -0.85172 -0.84143 -0.80418 -0.78452 -0.77479 -0.72841 -0.71218 -0.70218 -0.68881 -0.68433 -0.60782 -0.59730 -0.57933 -0.56680 -0.55606 -0.51484 -0.50106 -0.48617 -0.47806 -0.46645 -0.45086 -0.44098 -0.43249 -0.42897 -0.41938 -0.40890 -0.40638 -0.40051 -0.38469 -0.37816 -0.37647 -0.36737 -0.36050 -0.35887 -0.35219 -0.34775 -0.34242 -0.33845 -0.32725 -0.32386 -0.31669 -0.31098 -0.30610 -0.30222 -0.29970 -0.28729 -0.28694 -0.28109 -0.27881 -0.27040 -0.26249 -0.25993 -0.25704 -0.23625 -0.22262 -0.09898 -0.09045 -0.06854 -0.06666 -0.04712 -0.03125 -0.02657 -0.00553 0.00142 0.01357 0.03567 0.06618 0.06888 0.07847 0.09263 0.10014 0.10473 0.10897 0.12024 0.12657 0.13185 0.14260 0.14723 0.15674 0.15820 0.16275 0.16449 0.17167 0.17571 0.17906 0.18306 0.18368 0.20916 0.22390 0.22924 0.23978 0.24206 0.24978 0.26244 0.26471 0.26739 0.27157 0.27647 0.28277 0.29687 0.30249 0.30892 0.31339 0.31969 0.33166 0.33410 0.34430 0.35166 0.35805 0.36687 0.37141 0.37560 0.38517 0.39530 0.39855 0.40839 0.41880 0.43310 0.43832 0.44744 0.45260 0.46558 0.47276 0.49456 0.50037 0.50732 0.52246 0.54673 0.55889 0.58454 0.59101 0.60484 0.60942 0.61977 0.63412 0.65265 0.65674 0.65888 0.66769 0.68025 0.68492 0.69312 0.69921 0.71516 0.72463 0.73530 0.74322 0.75368 0.77125 0.78844 0.80085 0.82115 0.83583 0.84437 0.85618 0.86573 0.87814 0.88761 0.89277 0.92037 0.93076 0.94748 0.96216 0.97006 0.98561 0.99183 1.00566 1.03372 1.03802 1.05318 1.06201 1.06659 1.06963 1.08243 1.09922 1.10487 1.12123 1.13576 1.14864 1.16034 1.19557 1.24125 1.25212 1.25849 1.34734 1.44433 1.49194 1.56939 1.59376 1.77047 4.63564 4.65334 4.74232 5.84262 5.85476 5.85824 5.86094 5.86793 5.88133 5.88765 5.89287 5.89586 5.90063 5.90584 5.92233 6.22135 8.68670 8.77510 8.82749 8.84745 22.21692 22.41920 22.46091 22.48297 22.48924 22.56636 22.60704 22.61270 22.62545 22.64588 22.66745 22.75281 41.42424 41.45896 41.47218 41.54630 166.57780 217.57219 217.67273 217.73434 217.75903 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 34 Cl Cl Cl Cl P O O O O 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 -0.032590 -0.045334 0.061142 0.046666 1.395257 -0.533803 -0.524218 -0.496778 -0.574357 0.327080 0.588806 -0.236093 -0.219792 -0.365729 -0.303550 -0.073893 -0.070961 -0.647449 -0.657801 -0.224833 -0.605795 0.226867 0.247242 0.227694 0.245247 0.290060 0.292467 0.217259 0.241513 0.234573 0.212201 0.239061 0.233482 0.286357 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 19 20 21 Cl Cl Cl Cl P O O O O C C C C C C C C C C C C -0.032590 -0.045334 0.061142 0.046666 1.395257 -0.533803 -0.524218 -0.496778 -0.574357 0.327080 0.588806 0.238016 0.253149 -0.075669 -0.011083 -0.073893 -0.070961 0.045897 0.026943 0.061524 -0.605795 0.00000 -1.05611634e+00 8.41897334e-01 8.59395233e-01 2.63037476e+02 -1.24531210e+01 2.22652613e+02 2.44361176e+01 1.64631126e+01 1.59990526e+02 -29.0270 -5.8805 -3.1216 0.0004 0.0021 0.0021 3.9350 7.1146 22.1701 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 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|A|A|A -28.2781 6.6389 22.0835 25.2729 36.0765 41.9548 53.7618 55.5139 62.9459 85.6928 108.7273 119.7553 149.2957 159.1811 178.3094 180.1012 200.6341 207.6668 223.8061 237.0443 242.7010 251.4387 258.9648 286.8475 318.7467 325.7233 338.7305 373.1463 383.5058 390.2299 408.0661 420.4133 431.4373 495.1495 515.3640 520.2444 598.1466 635.2669 652.4821 663.7960 695.3300 709.5432 757.3832 806.5366 808.2179 839.0274 863.8089 867.3969 879.9681 894.5172 904.2307 908.2110 979.9123 1004.8871 1010.7497 1062.0936 1069.2715 1097.5711 1098.9761 1107.1225 1112.7414 1131.3345 1140.7221 1247.7664 1250.2350 1261.7128 1264.1436 1353.5747 1356.6843 1370.4209 1391.9143 1396.1135 1404.3592 1430.9477 1457.0906 1457.4991 1476.0523 1478.3684 1485.1314 1488.4961 1557.0066 1593.9199 1613.1479 2992.6668 2996.6504 3006.9903 3010.8297 3073.0496 3080.5596 3088.9491 3093.7899 3110.1067 3116.2581 3182.2409 3185.1274 3186.8777 2.5965 4.9927 9.1571 2.6734 4.2393 5.2735 3.9157 18.8477 3.7274 8.9719 5.3329 7.3978 9.9869 9.3996 7.6678 5.8054 3.4778 4.3105 5.3050 1.4144 1.8317 6.7020 3.0960 7.4076 8.7840 5.6396 8.9424 7.4438 6.9913 9.4741 7.6840 9.0362 6.7345 7.4456 5.5180 7.4017 6.7802 6.9393 5.6250 8.6087 3.7858 5.2594 11.0738 1.1256 1.0897 8.0448 3.7775 1.5071 5.1067 2.8437 1.7794 1.8203 6.2414 2.4182 2.4892 10.8920 6.0630 2.2546 1.5311 2.3287 2.0281 1.4025 1.5024 3.7322 1.1667 1.2181 1.1461 1.2497 1.2263 8.5876 1.2406 1.2417 3.0880 3.2360 1.0393 1.0414 1.0586 1.0536 1.0734 1.0830 6.9383 7.3309 11.7479 1.0359 1.0361 1.0579 1.0584 1.1076 1.1064 1.0977 1.0976 1.1035 1.1033 1.0927 1.0931 1.0943 0.0012 0.0001 0.0026 0.0010 0.0033 0.0055 0.0067 0.0342 0.0087 0.0388 0.0371 0.0625 0.1312 0.1403 0.1436 0.1109 0.0825 0.1095 0.1566 0.0468 0.0636 0.2496 0.1223 0.3591 0.5258 0.3525 0.6045 0.6107 0.6058 0.8500 0.7539 0.9410 0.7386 1.0755 0.8635 1.1803 1.4292 1.6500 1.4110 2.2349 1.0784 1.5601 3.7426 0.4314 0.4194 3.3367 1.6607 0.6681 2.3298 1.3406 0.8572 0.8846 3.5310 1.4387 1.4983 7.2391 4.0843 1.6002 1.0895 1.6818 1.4796 1.0576 1.1518 3.4236 1.0745 1.1425 1.0791 1.3490 1.3299 9.5023 1.4161 1.4260 3.5882 3.9039 1.3001 1.3035 1.3589 1.3567 1.3949 1.4138 9.9102 10.9733 18.0118 5.4661 5.4821 5.6357 5.6527 6.1627 6.1864 6.1711 6.1900 6.2890 6.3127 6.5195 6.5340 6.5484 0.3669 0.6310 0.1185 0.6538 0.4535 1.3010 3.0152 0.1452 1.7786 1.3838 0.4513 1.3209 0.5192 0.6323 1.6536 1.6347 2.0984 0.9226 3.2625 2.7524 1.2733 2.4561 10.6370 6.7537 19.0199 4.6747 1.5430 9.5668 16.6572 14.7462 5.6770 47.1712 4.7806 19.2501 3.5585 18.0077 13.7699 48.1703 73.6654 70.6156 46.2707 93.6188 85.5814 9.5787 2.4901 12.1681 101.9508 46.1495 277.1646 71.1611 83.1629 96.3109 5.5221 160.2245 74.7507 138.4631 42.2676 11.1776 20.7028 25.2477 11.6048 4.9089 6.2790 99.6938 0.1713 1.8449 0.8570 2.0761 5.1653 3.5001 16.5883 26.8030 59.6157 10.5105 12.1784 10.2245 2.5355 8.5046 11.1323 13.8433 110.7387 52.6902 12.6002 12.3597 19.0693 32.6452 15.2872 3.6239 3.7300 28.3692 20.6567 32.0075 34.9446 0.5806 1.9342 0.9462 17 17 17 17 15 8 8 8 8 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 -0.02 0.01 0.02 0.00 0.00 0.01 -0.09 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.06 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 0.08 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.25 -0.06 -0.18 0.01 -0.05 -0.08 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.35 0.09 -0.25 -0.05 0.07 -0.05 -0.05 -0.02 -0.01 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