Gaussian 09 GINC-KIMIK2111 CBGUSER 000105047 EM64L-G09RevD.01 4-Aug-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 389.9097609999999 0 1 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,1,3,2,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34BrClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s2s9;s9;s11;s12;s13;s14;s3s17s18;s1s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15969.inp" -scrdir="/scratch/" chk=000105047.chk nprocshared=8 mem=21GB #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 000105047 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 79 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 1 78.9183361 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 1.0078250 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 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 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 13 19 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.8573 1.7292 1.721 1.6191 1.6203 1.6203 1.5022 1.3541 1.4169 1.4171 1.4752 1.386 1.3871 1.3417 1.5138 1.094 1.0946 1.5138 1.0937 1.0942 1.3948 1.3949 1.0865 1.0935 1.095 1.095 1.0936 1.0949 1.0951 1.3948 1.088 1.3948 1.0869 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 2 2 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 3 3 17 1 1 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 103.2211 103.2938 115.1277 103.1963 115.1199 115.2166 123.2485 118.4333 118.4009 121.6345 117.16 121.2054 114.5334 122.822 122.6371 109.005 109.7941 109.0659 110.1699 110.1125 108.6773 109.0082 110.1461 109.6026 109.7361 109.6112 108.7249 122.4516 118.1379 119.4105 119.3829 121.7499 118.857 110.9471 110.5897 110.5758 108.8544 108.8618 106.9003 110.9417 110.6301 110.5867 108.8391 108.8295 106.901 119.9998 120.1508 119.8494 119.999 119.1803 120.8203 120.0553 119.9422 120.0024 125.1515 112.7138 122.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 9 9 9 9 25 25 13 13 32 32 14 14 33 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 2 17 2 17 18 25 18 25 1 34 1 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 3 18 3 18 3 17 3 17 66.2931 173.5387 -59.995 173.7113 66.3919 -59.9957 -53.5907 53.6737 179.9996 29.9959 -150.979 179.9981 -59.2351 59.744 179.9945 -59.5534 60.0264 89.035 -89.9922 -90.9714 90.0015 0.1245 179.9933 -179.8689 -0.0001 -179.9912 -1.1662 0.0025 178.8274 0.6866 -179.4479 179.6335 -0.501 -179.6852 -58.791 59.4206 59.7785 -179.3273 -61.1157 -60.078 60.8162 179.0278 -179.765 -58.8667 59.3779 59.5311 -179.5706 -61.326 -59.8023 61.0961 179.3406 179.8733 -0.1048 -0.0011 -179.9793 -0.0036 179.7835 -178.8628 0.9243 -179.9999 0.0 -0.0217 179.9782 -179.9977 0.0024 0.2188 -179.7811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12720 NPrTT= 61519 LenC2= 11052 LenP2D= 33635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 5.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00296 0.00344 0.00435 0.00577 0.00780 0.01061 0.01670 0.01965 0.02133 0.02152 0.02158 0.02169 0.02181 0.02208 0.02240 0.02244 0.02673 0.02917 0.03317 0.03359 0.05452 0.05577 0.05659 0.05687 0.05717 0.05779 0.05855 0.05970 0.09246 0.11016 0.11296 0.12436 0.13252 0.13435 0.13897 0.14881 0.15546 0.15878 0.15985 0.16002 0.16008 0.16014 0.16018 0.16052 0.16206 0.16768 0.17888 0.19949 0.20232 0.20553 0.21728 0.22125 0.22227 0.22705 0.23968 0.24677 0.24815 0.25093 0.25216 0.25649 0.27235 0.28558 0.31055 0.31431 0.32892 0.32979 0.33983 0.34217 0.34236 0.34244 0.34301 0.34329 0.34384 0.34450 0.34563 0.34888 0.35078 0.35179 0.35392 0.35485 0.35924 0.38920 0.42593 0.43168 0.43329 0.44596 0.46390 0.46574 0.46804 0.47736 0.48487 0.50067 0.55696 0.57769 0.69894 RFO step: Lambda=-3.86555008D-08. 1 2 3 0.00185970 0.00000246 0.00000000 0.00000136 0.00000004 0.00000004 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 3.65999 3.42393 3.43449 3.32096 3.27424 3.22186 2.98624 2.66313 2.83581 2.84427 2.81671 2.68404 2.68627 2.56585 2.88177 2.09010 2.08915 2.87978 2.09053 2.08498 2.65935 2.66430 2.06890 2.08973 2.08491 2.08457 2.08998 2.08392 2.08435 2.66098 2.06438 2.66072 2.06538 2.06154 1.71041 1.71601 2.09986 1.89894 2.01992 1.97905 2.14715 2.06621 2.10981 2.15304 2.07948 2.05067 2.07482 2.08434 2.12351 1.85297 1.88873 1.90258 1.95107 1.96075 1.90534 1.84076 1.89562 1.88879 1.95995 1.96635 1.90882 2.10271 2.04934 2.13058 2.12619 2.06516 2.09171 1.91494 1.93304 1.93405 1.89330 1.89276 1.89476 1.91127 1.93067 1.93773 1.89337 1.89521 1.89467 2.06336 2.10517 2.11463 2.06514 2.11144 2.10655 2.07151 2.08137 2.13030 2.15969 1.98360 2.13932 1.00696 2.93475 -1.19494 -2.76607 1.74271 -0.50918 -0.83023 0.94025 -3.06852 0.77997 -2.39562 2.84071 -1.34548 0.72481 -3.10787 -1.00356 1.06702 0.98303 -2.12376 -2.16015 1.01625 0.05023 -3.12792 -3.08981 0.01523 3.13788 0.01409 -0.00520 -3.12900 0.09430 -3.00831 -3.08228 0.09829 3.10342 -1.09012 1.01382 1.04742 3.13706 -1.04219 -1.10166 0.98798 3.09192 -3.13026 -1.04436 1.06033 1.09130 -3.10599 -1.00131 -1.07344 1.01246 3.11714 3.09491 -0.04012 -0.01119 3.13696 -0.00833 -3.13902 3.11520 -0.01549 3.14115 -0.00325 -0.00704 3.13175 -3.13165 0.01276 -0.00093 -3.13971 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00017 -0.00028 -0.00028 0.00041 0.00041 0.00040 -0.00083 -0.00077 -0.00074 -0.00022 -0.00026 0.00184 0.00193 0.00189 -0.00014 -0.00012 -0.00013 0.00035 0.00039 0.00038 0.00043 -0.00005 0.00000 -0.00008 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00007 -0.00007 0.00013 0.00015 0.00012 -0.00001 0.00001 -0.00003 0.00004 0.00006 0.00002 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00008 -0.00014 -0.00014 -0.00012 0.00007 0.00007 0.00003 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00002 0.00007 0.00013 -0.00004 0.00009 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00006 -0.00019 0.00007 0.00021 -0.00008 -0.00006 -0.00002 -0.00003 -0.00008 0.00006 0.00001 -0.00002 -0.00008 0.00010 -0.00009 -0.00011 0.00014 -0.00006 0.00005 0.00006 -0.00005 -0.00008 0.00010 -0.00003 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00008 0.00009 0.00005 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00045 0.00052 0.00037 -0.00250 -0.00255 -0.00268 -0.00036 -0.00042 -0.00013 -0.00073 -0.00054 0.00042 0.00024 0.00033 -0.00152 -0.00162 -0.00156 0.00048 0.00029 0.00063 0.00044 -0.00020 0.00007 -0.00035 -0.00008 0.00005 0.00007 0.00019 0.00021 -0.00004 -0.00038 0.00015 -0.00019 -0.00057 -0.00057 -0.00052 -0.00036 -0.00035 -0.00030 -0.00043 -0.00043 -0.00037 -0.00038 -0.00034 -0.00035 -0.00023 -0.00020 -0.00021 -0.00028 -0.00024 -0.00025 0.00021 0.00021 -0.00005 -0.00006 -0.00017 -0.00006 -0.00019 -0.00008 0.00000 0.00008 0.00001 0.00008 0.00010 0.00003 -0.00001 -0.00008 0.00003 -0.00009 -0.00005 0.00005 0.00013 0.00018 -0.00007 0.00015 0.00001 0.00006 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00028 -0.00005 0.00028 -0.00003 -0.00014 -0.00007 -0.00012 -0.00009 0.00006 0.00002 -0.00005 -0.00008 0.00013 -0.00012 0.00001 0.00007 -0.00003 0.00006 0.00000 -0.00005 -0.00011 0.00008 0.00001 0.00001 0.00006 -0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00006 0.00009 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00028 0.00024 0.00009 -0.00209 -0.00213 -0.00228 -0.00119 -0.00118 -0.00087 -0.00094 -0.00080 0.00226 0.00217 0.00222 -0.00166 -0.00174 -0.00168 0.00083 0.00069 0.00101 0.00087 -0.00025 0.00007 -0.00043 -0.00011 0.00003 0.00003 0.00020 0.00020 -0.00006 -0.00039 0.00008 -0.00025 -0.00044 -0.00042 -0.00040 -0.00037 -0.00035 -0.00033 -0.00039 -0.00037 -0.00035 -0.00049 -0.00045 -0.00045 -0.00032 -0.00029 -0.00029 -0.00042 -0.00038 -0.00038 0.00028 0.00027 -0.00002 -0.00004 -0.00015 -0.00005 -0.00015 -0.00005 0.00000 0.00008 0.00001 0.00009 0.00008 0.00001 -0.00001 -0.00009 3.66002 3.42384 3.43444 3.32101 3.27436 3.22204 2.98617 2.66328 2.83582 2.84433 2.81672 2.68402 2.68626 2.56581 2.88174 2.09013 2.08918 2.87978 2.09053 2.08501 2.65936 2.66432 2.06890 2.08972 2.08489 2.08458 2.08999 2.08392 2.08435 2.66098 2.06438 2.66074 2.06538 2.06154 1.71040 1.71606 2.09958 1.89889 2.02020 1.97902 2.14701 2.06614 2.10969 2.15296 2.07954 2.05069 2.07477 2.08426 2.12365 1.85285 1.88874 1.90266 1.95104 1.96081 1.90534 1.84071 1.89551 1.88888 1.95995 1.96636 1.90888 2.10270 2.04939 2.13055 2.12618 2.06514 2.09173 1.91489 1.93314 1.93408 1.89330 1.89274 1.89472 1.91128 1.93068 1.93771 1.89338 1.89519 1.89468 2.06340 2.10516 2.11461 2.06514 2.11143 2.10655 2.07151 2.08140 2.13027 2.15971 1.98361 2.13929 1.00724 2.93499 -1.19486 -2.76816 1.74058 -0.51146 -0.83141 0.93906 -3.06939 0.77903 -2.39643 2.84297 -1.34331 0.72702 -3.10953 -1.00530 1.06534 0.98386 -2.12307 -2.15913 1.01712 0.04997 -3.12785 -3.09024 0.01512 3.13791 0.01412 -0.00500 -3.12880 0.09424 -3.00871 -3.08220 0.09804 3.10298 -1.09054 1.01342 1.04704 3.13671 -1.04251 -1.10206 0.98761 3.09157 -3.13074 -1.04481 1.05988 1.09097 -3.10628 -1.00159 -1.07386 1.01208 3.11676 3.09520 -0.03985 -0.01122 3.13692 -0.00848 -3.13907 3.11505 -0.01554 3.14115 -0.00317 -0.00703 3.13184 -3.13157 0.01276 -0.00095 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.008405 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331230e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 13 19 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.9368 1.8119 1.8175 1.7574 1.7327 1.7049 1.5802 1.4093 1.5006 1.5051 1.4905 1.4203 1.4215 1.3578 1.525 1.106 1.1055 1.5239 1.1063 1.1033 1.4073 1.4099 1.0948 1.1058 1.1033 1.1031 1.106 1.1028 1.103 1.4081 1.0924 1.408 1.093 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 2 2 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 3 3 17 1 1 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 97.9991 98.32 120.3131 108.8011 115.7328 113.3913 123.0227 118.3852 120.8833 123.3602 119.1452 117.4945 118.8783 119.4237 121.6683 106.1671 108.216 109.0098 111.788 112.3428 109.1679 105.4679 108.6108 108.2199 112.2967 112.6633 109.367 120.4767 117.4185 122.0733 121.8215 118.3248 119.8459 109.7182 110.7553 110.8129 108.4782 108.4471 108.5619 109.5076 110.6193 111.0239 108.4818 108.5878 108.5565 118.222 120.6173 121.1596 118.3238 120.9767 120.6966 118.6889 119.2537 122.0572 123.7408 113.652 122.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 9 9 9 9 25 25 13 13 32 32 14 14 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 2 17 2 17 18 25 18 25 1 34 1 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 3 18 3 18 3 17 3 57.6944 168.1488 -68.4652 -158.4844 99.85 -29.1738 -47.5684 53.8722 -175.8135 44.6892 -137.2592 162.7606 -77.0903 41.5284 -178.0681 -57.4996 61.1357 56.3236 -121.6824 -123.7672 58.2268 2.8777 -179.2165 -177.0329 0.8729 179.7873 0.8071 -0.2982 -179.2784 5.403 -172.3636 -176.6016 5.6317 177.813 -62.4592 58.0876 60.0125 179.7403 -59.7129 -63.1207 56.6071 177.1539 -179.3505 -59.8373 60.7522 62.5266 -177.9601 -57.3707 -61.5038 58.0095 178.599 177.3254 -2.2988 -0.6413 179.7344 -0.4772 -179.8524 178.4878 -0.8873 179.9746 -0.186 -0.4033 179.4362 -179.4305 0.731 -0.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.9097609999999 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,1,3,2,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34BrClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s2s9;s9;s11;s12;s13;s14;s3s17s18;s1s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009305 0.000000 8.632042 5.376127 0.000000 4.673272 4.418900 6.374485 0.000000 3.167956 3.595693 6.646005 1.619123 0.000000 4.897479 5.580820 6.561017 1.620275 2.539065 0.000000 5.162540 5.477805 7.888668 1.620298 2.540359 2.539551 0.000000 5.774825 4.030428 5.345080 1.502192 2.635104 2.635978 2.637407 0.000000 4.231406 2.735568 4.493831 2.938385 2.380879 3.403202 4.464767 2.899567 0.000000 2.849410 3.094302 5.968183 2.618989 1.354064 3.130227 3.846143 3.253937 1.475212 0.000000 6.260694 6.739278 6.943416 2.611379 3.878772 1.416948 3.093227 3.210591 4.570146 4.512048 0.000000 4.740788 6.300880 8.976509 2.611098 2.969182 2.968278 1.417110 3.924201 5.183640 4.233181 3.554865 0.000000 5.069216 1.729249 4.000491 3.741544 3.240803 4.548921 5.160361 3.235866 1.385982 2.498399 5.613208 6.055176 0.000000 4.998684 4.024343 3.999517 3.269403 3.197520 3.118823 4.876264 3.190483 1.387061 2.443007 4.033040 5.574022 2.415978 0.000000 6.711951 7.808620 7.505473 3.917580 4.888967 2.386732 4.417516 4.591069 5.359191 5.285355 1.513833 4.539083 6.542547 4.552268 0.000000 5.904075 7.417939 10.264152 3.917494 4.349580 4.348167 2.386891 5.016817 6.600461 5.655981 4.638239 1.513811 7.354064 7.035051 5.594321 0.000000 6.390843 2.685258 2.704093 4.637694 4.475345 5.295092 6.110170 3.782181 2.401030 3.768035 6.129403 7.135294 1.394780 2.789702 6.996950 8.416459 0.000000 6.335102 4.518374 2.702552 4.266000 4.444175 4.131964 5.872291 3.743492 2.401693 3.731596 4.725222 6.731879 2.789691 1.394861 5.184245 8.139284 2.415949 0.000000 6.932608 3.990390 1.721029 4.858797 4.965134 5.121340 6.423497 4.009519 2.772802 4.247280 5.742760 7.432283 2.415884 2.415921 6.402573 8.770377 1.394845 1.394818 0.000000 1.857314 3.668799 6.786130 3.819667 2.367075 4.095116 4.842819 4.590849 2.472097 1.341683 5.497263 4.909276 3.350921 3.289327 6.038101 6.292506 4.604502 4.559921 5.097395 0.000000 6.601506 7.223066 7.829897 2.852584 4.201370 2.062648 2.718165 3.543968 5.315901 5.085615 1.094017 3.068067 6.288704 4.970375 2.151899 3.870916 6.883724 5.704691 6.624455 6.067151 0.000000 6.917756 6.619377 6.215911 2.845513 4.263875 2.054056 3.536253 2.889224 4.528237 4.798378 1.094591 4.316609 5.391879 3.892882 2.151605 5.345039 5.681586 4.285238 5.189004 5.916563 1.778194 0.000000 4.900044 6.862659 9.010248 2.859913 3.336515 2.575662 2.066895 4.239980 5.328611 4.429504 2.980735 1.093719 6.374469 5.465343 3.689247 2.146172 7.389045 6.620826 7.496574 5.042476 2.515763 3.920831 0.000000 3.782474 5.856970 9.050460 2.855396 2.572435 3.338935 2.060527 4.233429 4.924201 3.749126 4.242928 1.094155 5.785367 5.497123 5.135469 2.144914 6.996052 6.759719 7.419993 4.200860 3.961183 5.011767 1.778127 0.000000 4.814350 4.900970 4.844719 3.296815 3.284869 2.634607 4.793783 3.597661 2.165778 2.660836 3.509396 5.277264 3.408056 1.086534 3.745109 6.765380 3.875963 2.142217 3.392655 3.328253 4.503121 3.579095 4.971227 5.237036 0.000000 7.788563 8.722482 8.016121 4.755623 5.876914 3.342621 5.100611 5.268315 6.312130 6.326387 2.161289 5.254163 7.426967 5.444580 1.093537 6.118037 7.766677 5.899645 7.081253 7.121684 2.499863 2.501191 4.396352 5.974537 4.689831 0.000000 6.641882 7.602681 6.847555 4.194477 4.982807 2.644559 5.025307 4.736120 4.990496 5.094559 2.157938 5.229671 6.192624 3.980345 1.095026 6.430455 6.538697 4.499977 5.805605 5.775636 3.064542 2.501357 4.435819 5.673392 3.098668 1.780127 0.000000 6.311555 8.126262 8.324948 4.197965 4.927567 2.649243 4.492865 5.156877 5.705208 5.360202 2.157765 4.268106 6.977507 5.026815 1.095027 5.282524 7.594506 5.853274 7.103803 5.924599 2.503637 3.064392 3.273946 4.779240 4.119168 1.780210 1.759355 0.000000 5.985106 8.162830 11.127866 4.755351 4.982024 4.982811 3.342766 5.975567 7.288676 6.210821 5.287150 2.161217 8.124987 7.705644 6.023543 1.093559 9.248699 8.882658 9.590695 6.657451 4.532543 6.113166 2.491528 2.491589 7.334937 6.541036 6.869470 5.525692 0.000000 6.087355 7.167221 10.416707 4.195595 4.501636 4.970366 2.645853 5.119506 6.765075 5.831028 5.371169 2.158363 7.338261 7.376641 6.471811 1.094941 8.420181 8.453735 8.927884 6.481987 4.649188 5.950936 3.060673 2.495981 7.254030 7.019669 7.256447 6.244908 1.779905 0.000000 6.832041 8.001143 10.381549 4.197977 4.973243 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5.139904 1.103105 6.393126 7.378939 5.993127 7.047788 5.483985 2.542999 3.110838 4.347432 5.673481 4.437118 1.792124 1.791347 0.000000 5.567415 7.515718 11.771771 4.918209 5.049846 5.359962 3.388323 6.134277 7.530428 6.295173 6.317475 2.161277 8.078427 8.452783 7.228938 1.105972 9.357331 9.692996 10.072714 6.569408 5.904648 7.004414 2.549442 2.546645 8.318677 8.029459 7.802029 6.807445 0.000000 5.946084 6.429682 10.947264 4.296498 4.576053 5.275234 2.649164 5.180672 6.991239 5.952170 6.223235 2.173021 7.240089 8.074022 7.411748 1.102763 8.448167 9.188974 9.327874 6.518933 5.860640 6.651541 3.108466 2.540047 8.172604 8.198837 7.925773 7.251502 1.792348 0.000000 6.402784 7.357437 11.180165 4.289000 5.034483 4.784462 2.663092 5.218283 7.362969 6.376580 5.415680 2.178290 7.802126 8.208033 6.524773 1.102989 8.933170 9.302480 9.603852 6.967831 4.801707 5.987832 2.538449 3.112921 8.155881 7.171867 7.238191 6.278542 1.793724 1.790767 0.000000 7.519714 2.877084 2.921284 5.446965 5.228246 6.334860 6.807491 4.561617 3.461496 4.737804 6.805862 7.906563 2.177087 3.917168 7.556033 9.036121 1.092421 3.454117 2.183595 5.738035 7.610491 6.073095 8.313204 7.635634 5.011821 8.149063 6.996664 8.341900 9.903115 8.834332 9.428738 0.000000 7.000884 5.724335 2.926248 5.850372 5.719928 5.449723 7.547644 5.587675 3.465498 4.694491 5.504483 8.320892 3.914245 2.183697 5.306651 9.766493 3.451488 1.092951 2.179025 5.195345 6.585715 5.001410 8.145816 8.173583 2.517347 5.725079 4.326620 6.069394 10.461676 10.059386 10.041833 4.354360 0.000000 2.576146 4.583800 6.713179 4.860610 3.397777 4.759862 5.923313 5.728828 2.751975 2.151429 5.959515 5.887483 3.844118 3.064578 6.007554 7.326461 4.873552 4.272357 5.022418 1.090921 6.842322 6.183893 5.831035 5.180111 2.853570 7.033446 5.332469 6.034932 7.628155 7.597551 8.053842 5.793710 4.891689 0.000000 0.2543087 0.1300140 0.1166576 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= 239 240 241 242 242 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 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= 12720 NPrTT= 61519 LenC2= 10942 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 6.40D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 238 238 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2039.38829450896 -2039.24674716241 0.141547346547 -2039.70203782345 -0.455290661037 -2038.41587620961 1.286161613837 -2039.91667722941 -1.500801019799 -2039.99979563703 -0.083118407617 -2040.00277034498 -0.002974707957 -2040.00330231928 -0.000531974293 -2040.00348280993 -0.000180490657 -2040.00349161126 -0.000008801326 -2040.00349308128 -0.000001470022 -2040.00349328824 -0.000000206956 -2040.00349331979 -0.000000031558 -2040.00349332540 -0.000000005612 -2040.00349332581 -0.000000000409 -2040.00349332580 0.000000000009 -2040.00349332585 -0.000000000047 -2040.00349333 17 2.025975205882e+03 -8.977170689277e+03 2.828461885363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=524624238. IVT= 214187 IEndB= 214187 NGot= 2818572288 MDV= 2302141456 LenX= 2302141456 LenY= 2302077006 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= 32131 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.03282732e+00 -9.00020782e-01 -1.31043500e+00 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 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 1 0.028957524 0.018074656 -0.006961219 0.006985877 0.031126056 0.018731770 -0.035469673 -0.023491902 0.008083388 0.001757641 -0.007236821 0.017362127 0.034853030 0.044915863 -0.005950535 0.000115354 0.007796020 -0.054995623 0.014433771 -0.003228523 0.039721634 -0.050653783 -0.028984346 0.054105032 0.016133231 0.017363260 -0.014182148 -0.027789267 0.010426109 -0.016472897 0.005698847 -0.036245585 -0.001815144 0.036340107 0.016421348 -0.014946083 -0.017416016 -0.023482865 -0.005811027 -0.013551841 -0.013986686 -0.008447843 -0.000588815 0.004645771 -0.005628293 -0.000595708 -0.003116541 0.008065328 -0.011111304 0.003240519 0.010464359 0.000529070 -0.013076722 -0.010083388 0.026555687 0.016594549 -0.005742148 -0.017697834 -0.006889340 -0.001257908 0.007640087 -0.001418326 0.006225368 -0.004627506 -0.004846001 0.006207847 0.000135379 -0.004310839 -0.009027946 -0.002066270 0.006907448 -0.004741245 0.004966460 0.001597441 -0.001701399 0.001669177 -0.006312130 0.001259940 -0.005681864 -0.001278486 -0.002361828 0.005435115 0.001912781 -0.002894150 0.004521611 0.002426773 -0.004431380 -0.000390554 0.004712913 0.003635976 0.002436506 -0.005966846 0.001050643 -0.002546947 0.001441905 0.003184718 -0.002755142 -0.004741103 -0.001622997 -0.006221950 -0.000990350 0.000977071 0.054995623 0.016705177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2040.06051502685 -2040.06059270161 -0.000077674765 -2040.06058873004 0.000003971573 -2040.06059319365 -0.000004463609 -2040.06059327142 -0.000000077775 -2040.06059330978 -0.000000038363 -2040.06059331177 -0.000000001981 -2040.06059331196 -0.000000000193 -2040.06059331201 -0.000000000050 -2040.06059331201 0.000000000002 -2040.06059331 10 2.023820797923e+03 -8.835532768901e+03 2.759444063954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=524624238. IVT= 214187 IEndB= 214187 NGot= 2818572288 MDV= 2302141456 LenX= 2302141456 LenY= 2302077006 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= 32131 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 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 -100.719232 -100.715088 -76.530497 -18.820657 -18.806807 -18.804985 -18.762306 -10.000393 -9.992590 -9.991246 -9.969682 -9.963291 -9.961772 -9.957323 -9.944701 -9.943922 -9.940948 -9.905421 -9.897819 -9.198217 -9.194038 -7.024096 -7.020114 -7.010259 -7.009756 -7.006038 -7.005378 -6.499063 -4.715745 -4.715280 -4.714693 -1.003979 -0.959015 -0.941768 -0.895326 -0.841982 -0.805695 -0.781020 -0.768104 -0.726946 -0.708580 -0.698305 -0.697367 -0.669181 -0.605687 -0.586468 -0.574013 -0.568679 -0.560131 -0.519021 -0.501684 -0.480877 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0.83163 0.92415 0.02436 0.12171 0.02717 1.17447 0.81409 0.73643 0.80056 0.80208 0.85448 0.90397 0.15474 0.21870 0.20681 0.51535 0.26172 0.51138 0.24299 0.51420 0.26171 0.51238 0.23191 0.51185 0.22661 0.50609 0.27835 0.50920 0.26317 0.50817 0.25681 0.50612 0.28245 0.50772 0.25249 0.50854 0.26075 0.50610 0.20835 0.51038 0.22640 0.50571 0.21975 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 Br 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 H 0.034489 -0.006351 -0.032770 1.403013 -0.531584 -0.522098 -0.499546 -0.576124 0.365324 0.498217 -0.223486 -0.215037 -0.259435 -0.336373 -0.653015 -0.659247 -0.192614 -0.223847 -0.096549 -0.666316 0.222932 0.245632 0.224093 0.255712 0.261542 0.215557 0.227629 0.235020 0.211430 0.239794 0.230707 0.285545 0.263214 0.274541 0.00000 6.91548359e-01 -7.19092373e-01 -1.49788352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7577 -1.8278 -3.8072 4.5744 -135.2678 -143.4376 -152.2774 -3.5535 2.3185 8.3721 8.3931 0.2234 -8.6165 -3.5535 2.3185 8.3721 98.5224 -64.3253 -20.6704 18.9345 10.3631 9.1954 -30.5849 -2.3779 -13.6334 4.7510 -6691.9778 -2599.7689 -1976.5278 -384.0536 60.1181 -492.7392 92.5011 49.7280 90.5078 -1548.5493 -1437.7547 -762.8901 51.8101 31.7331 -129.4013 0 -2040.0605933 4.233E-9 1.181E-5 6.2401003,0.1660604,-6.4061607,-2.6419268,1.7237144,6.2244173 C01 [X(C12H14Br1Cl2O4P1)] 0.6915484 -0.7190924 -1.4978835 @ 0.000014120 0.000001633 -0.000007420 0.000006317 -0.000001342 -0.000004175 -0.000006665 -0.000001551 -0.000001130 -0.000019032 -0.000041792 0.000011212 0.000032040 0.000034079 -0.000005988 -0.000022328 0.000012432 -0.000034091 0.000009783 0.000008965 0.000035543 0.000005849 0.000012697 -0.000007695 0.000004672 0.000015363 0.000005518 -0.000043513 -0.000014457 0.000023001 0.000009383 -0.000012341 0.000013828 -0.000000913 -0.000008795 -0.000015548 0.000004088 0.000003004 -0.000012185 0.000003489 -0.000006990 -0.000010532 -0.000008374 0.000008497 -0.000001598 -0.000002344 0.000004219 0.000006454 -0.000002623 -0.000005661 -0.000003156 -0.000005432 0.000004515 -0.000008791 -0.000004761 0.000003690 0.000005714 0.000012983 0.000007476 -0.000004954 0.000003985 0.000002802 0.000003705 -0.000009102 -0.000004545 0.000005430 0.000004702 -0.000013466 0.000005921 -0.000005862 0.000009869 -0.000005468 0.000008054 -0.000005112 0.000006322 -0.000000137 -0.000000691 0.000005765 0.000011585 -0.000006543 0.000002333 0.000000239 -0.000001521 -0.000008288 0.000003307 -0.000004244 0.000001860 -0.000002012 0.000001514 0.000004116 0.000000345 -0.000005031 0.000005278 -0.000001312 0.000003097 -0.000003172 -0.000001733 0.000001074 -0.000005567 0.000001203 -0.000000845 -0.000002243 389.9097609999999 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,1,3,2,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34BrClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s2s9;s9;s11;s12;s13;s14;s3s17s18;s1s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000105047 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H14BrCl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.9097609999999 0 1 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,1,3,2,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34BrClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s2s9;s9;s11;s12;s13;s14;s3s17s18;s1s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15974.inp" -scrdir="/scratch/" chk=000105047-Freq.chk nprocshared=8 mem=21GB #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 000105047 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 79 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 1 78.9183361 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 1.0078250 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 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| 0.000457 0.000083 0.091571 0.028942 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.561904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2012.2073982173 253 567 253 87 87 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 0 389.9097609999999 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,1,3,2,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34BrClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s2s9;s9;s11;s12;s13;s14;s3s17s18;s1s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506989 0.000000 8.857871 5.524677 0.000000 4.618135 3.969818 6.938025 0.000000 3.152043 3.223408 6.935491 1.757377 0.000000 4.521423 5.285366 7.173356 1.732652 2.633989 0.000000 4.950779 4.880425 8.559858 1.704936 2.619597 2.795170 0.000000 5.981748 3.695187 6.078256 1.580249 2.896359 2.806568 2.746498 0.000000 4.315724 2.812588 4.645060 3.266312 2.497336 3.628166 4.778275 3.457650 0.000000 2.918223 3.175532 6.134915 2.788151 1.409270 3.134748 3.978492 3.621608 1.490537 0.000000 5.943926 6.279605 7.198731 2.779600 4.035572 1.500646 3.748345 3.209035 4.548289 4.421739 0.000000 4.294792 5.726012 9.636770 2.794022 3.020590 3.328249 1.505123 4.141175 5.446513 4.305133 4.449317 0.000000 5.369011 1.811866 4.088123 3.744449 3.165761 4.563204 5.155504 3.420394 1.420333 2.562691 5.365209 6.043451 0.000000 4.956577 4.115155 4.096583 4.060277 3.600935 3.862810 5.692047 4.176462 1.421514 2.511223 4.445130 6.336707 2.429458 0.000000 6.137928 7.249054 7.470059 4.036117 4.904359 2.419057 5.040635 4.577095 5.051039 4.950746 1.524964 5.457663 6.087902 4.564912 0.000000 5.556837 6.752145 10.921087 4.044662 4.415892 4.682021 2.410634 5.136567 6.859688 5.752625 5.590767 1.523917 7.308873 7.806041 6.663342 0.000000 6.674923 2.758901 2.782638 4.785438 4.499295 5.477728 6.273845 4.095565 2.473959 3.855430 5.984239 7.293093 1.407267 2.824751 6.624301 8.531330 0.000000 6.342962 4.631669 2.790446 5.047056 4.823343 4.908983 6.734979 4.761894 2.474264 3.821765 5.172763 7.547501 2.821314 1.409887 5.245912 8.973501 2.463718 0.000000 7.063334 4.070181 1.817451 5.326786 5.157608 5.599570 6.960591 4.698800 2.827638 4.317534 5.875914 7.939919 2.416071 2.419487 6.230329 9.270264 1.408130 1.407994 0.000000 1.936782 4.157893 6.936498 3.915960 2.389494 3.927912 4.863704 4.936555 2.488034 1.357787 5.253137 4.800747 3.617948 3.122647 5.488911 6.239968 4.835903 4.470687 5.153052 0.000000 6.497121 6.918405 8.141851 3.137064 4.586250 2.124368 3.618222 3.569698 5.479420 5.218742 1.106035 4.273852 6.209038 5.506840 2.191100 5.173658 6.864366 6.237154 6.855618 6.046359 0.000000 6.517870 5.914649 6.369670 2.869985 4.229570 2.134224 4.071438 2.724841 4.322104 4.533795 1.105529 5.054100 4.914410 4.177866 2.197609 6.168029 5.325552 4.654734 5.186498 5.544122 1.802348 0.000000 4.192450 6.348809 9.750080 3.010410 3.332642 2.916790 2.133535 4.463903 5.572957 4.422239 3.945282 1.106258 6.378614 6.246996 4.739813 2.196670 7.591373 7.486138 8.056961 4.786896 3.737805 4.743114 0.000000 3.448047 5.245041 9.487755 3.030780 2.590817 3.677791 2.126305 4.429356 5.074731 3.785656 5.009110 1.103325 5.679878 6.074547 5.913131 2.198947 7.017867 7.350076 7.730913 4.103847 5.039749 5.570023 1.802958 0.000000 4.588855 4.978237 4.963217 4.257028 3.784764 3.634281 5.810721 4.671479 2.167062 2.688290 4.201045 6.257898 3.418656 1.094817 4.006203 7.768015 3.919409 2.173196 3.416138 2.955630 5.280060 4.165118 5.989795 6.017495 0.000000 7.239078 8.100931 7.790758 4.900450 5.925545 3.394558 5.851739 5.214453 5.941243 5.982336 2.164792 6.345510 6.884303 5.342622 1.105836 7.442010 7.262331 5.808036 6.754858 6.560292 2.529693 2.557615 5.619060 6.894220 4.826127 0.000000 5.869258 6.897976 6.697658 4.210675 4.782326 2.685738 5.468464 4.692121 4.444017 4.518545 2.176057 5.906672 5.551013 3.726411 1.103288 7.241230 6.006287 4.356013 5.466990 4.979371 3.106567 2.531126 5.260684 6.182945 3.078332 1.792623 0.000000 5.795020 7.742016 8.385597 4.370930 5.060711 2.649608 5.116859 5.212331 5.539445 5.161877 2.176645 5.225651 6.692125 5.139903 1.103105 6.393126 7.378939 5.993128 7.047789 5.483985 2.542998 3.110838 4.347432 5.673481 4.437118 1.792124 1.791348 0.000000 5.567416 7.515717 11.771770 4.918209 5.049846 5.359962 3.388323 6.134277 7.530428 6.295174 6.317476 2.161277 8.078427 8.452783 7.228939 1.105972 9.357331 9.692996 10.072714 6.569407 5.904648 7.004415 2.549443 2.546645 8.318677 8.029459 7.802030 6.807445 0.000000 5.946084 6.429681 10.947264 4.296498 4.576053 5.275234 2.649164 5.180672 6.991239 5.952170 6.223236 2.173021 7.240089 8.074022 7.411748 1.102763 8.448167 9.188974 9.327875 6.518933 5.860640 6.651541 3.108465 2.540047 8.172604 8.198837 7.925773 7.251502 1.792348 0.000000 6.402784 7.357436 11.180165 4.289000 5.034484 4.784462 2.663092 5.218283 7.362969 6.376580 5.415680 2.178290 7.802126 8.208034 6.524773 1.102989 8.933170 9.302480 9.603852 6.967831 4.801707 5.987832 2.538450 3.112922 8.155881 7.171867 7.238191 6.278542 1.793724 1.790767 0.000000 7.519714 2.877084 2.921284 5.446965 5.228246 6.334860 6.807491 4.561617 3.461497 4.737804 6.805862 7.906563 2.177087 3.917168 7.556033 9.036121 1.092421 3.454117 2.183596 5.738035 7.610492 6.073096 8.313203 7.635634 5.011822 8.149063 6.996664 8.341900 9.903115 8.834332 9.428738 0.000000 7.000884 5.724334 2.926248 5.850372 5.719927 5.449723 7.547644 5.587675 3.465498 4.694490 5.504482 8.320891 3.914244 2.183696 5.306651 9.766493 3.451488 1.092951 2.179024 5.195344 6.585715 5.001410 8.145815 8.173583 2.517347 5.725079 4.326619 6.069393 10.461676 10.059386 10.041832 4.354361 0.000000 2.576145 4.583799 6.713179 4.860610 3.397777 4.759863 5.923313 5.728828 2.751975 2.151430 5.959516 5.887482 3.844118 3.064579 6.007555 7.326461 4.873552 4.272357 5.022418 1.090921 6.842322 6.183893 5.831035 5.180111 2.853571 7.033447 5.332469 6.034933 7.628155 7.597551 8.053842 5.793710 4.891689 0.000000 C12H14BrCl2O4P 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 0 389.9097609999999 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,1,3,2,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34BrClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s2s9;s9;s11;s12;s13;s14;s3s17s18;s1s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2543087 0.1300140 0.1166577 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= 12720 NPrTT= 61519 LenC2= 10942 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 6.40D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 238 238 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2039.47034776281 -2039.16213317865 0.308214584157 -2039.57331528660 -0.411182107948 -2038.65862090651 0.914694380090 -2040.03111135624 -1.372490449733 -2040.04586403922 -0.014752682980 -2040.05936583112 -0.013501791893 -2040.06035056077 -0.000984729652 -2040.06053571749 -0.000185156719 -2040.06055367992 -0.000017962435 -2040.06055494701 -0.000001267092 -2040.06055508991 -0.000000142893 -2040.06055513051 -0.000000040598 -2040.06055514012 -0.000000009613 -2040.06055514232 -0.000000002205 -2040.06055514252 -0.000000000195 -2040.06055514253 -0.000000000012 -2040.06055514250 0.000000000030 -2040.06055514 18 2.023820931084e+03 -8.835533227563e+03 2.759444343119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=524624650. IVT= 214599 IEndB= 214599 NGot= 2818572288 MDV= 2302141044 LenX= 2302141044 LenY= 2302076594 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= 32131 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=524420490. 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= 32131 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= 1.44D-14 1.00D-09 XBig12= 4.94D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.13D+02 1.88D+00. 102 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.69D-01 1.28D-01. 102 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.03D-03 3.82D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.75D-07 3.63D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.85D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.94D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.517 -30.960 159.436 -8.007 -3.699 184.289 484.282 -90.944 265.191 -1.187 -25.892 358.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2458.600S Fri Aug 4 18:29:55 2017 -100.71923 -100.71507 -76.53051 -18.82066 -18.80679 -18.80500 -18.76234 -10.00040 -9.99259 -9.99124 -9.96966 -9.96330 -9.96178 -9.95732 -9.94470 -9.94391 -9.94094 -9.90541 -9.89782 -9.19821 -9.19403 -7.02409 -7.02010 -7.01025 -7.00975 -7.00603 -7.00536 -6.49907 -4.71575 -4.71529 -4.71470 -1.00398 -0.95902 -0.94177 -0.89534 -0.84197 -0.80569 -0.78101 -0.76809 -0.72694 -0.70858 -0.69830 -0.69737 -0.66918 -0.60569 -0.58647 -0.57401 -0.56868 -0.56013 -0.51901 -0.50168 -0.48088 -0.46458 -0.44915 -0.44419 -0.43798 -0.42705 -0.42467 -0.40941 -0.40716 -0.40028 -0.37994 -0.37599 -0.37288 -0.36645 -0.36264 -0.35434 -0.35365 -0.34559 -0.33986 -0.33403 -0.32806 -0.32146 -0.31080 -0.30266 -0.29445 -0.29178 -0.28472 -0.27547 -0.27217 -0.26416 -0.26069 -0.25580 -0.25158 -0.24977 -0.24025 -0.21723 -0.08850 -0.07765 -0.07095 -0.04927 -0.04359 -0.03007 -0.00460 -0.00247 0.01078 0.03241 0.04411 0.04533 0.05192 0.06548 0.07287 0.08402 0.09074 0.10020 0.10924 0.11551 0.12164 0.13257 0.14028 0.14058 0.14449 0.15404 0.16194 0.16468 0.16704 0.17298 0.17600 0.18069 0.18796 0.19061 0.20585 0.20752 0.21882 0.23550 0.24329 0.25671 0.26199 0.26568 0.26817 0.26991 0.27336 0.27715 0.28716 0.29716 0.30824 0.31255 0.32469 0.32772 0.33200 0.33409 0.34174 0.35042 0.35708 0.36029 0.37396 0.38742 0.39432 0.39600 0.39714 0.40604 0.41317 0.42070 0.43141 0.43280 0.44561 0.45952 0.47239 0.48133 0.48469 0.49829 0.50209 0.50596 0.51960 0.54222 0.55505 0.58397 0.59949 0.61767 0.62510 0.63808 0.65246 0.66840 0.67851 0.68231 0.71220 0.72414 0.72855 0.73474 0.74889 0.77000 0.77916 0.81072 0.81384 0.83649 0.85313 0.86394 0.87906 0.88680 0.90064 0.91996 0.92225 0.93554 0.93866 0.95374 0.97821 0.97926 0.98632 1.02140 1.03787 1.04569 1.05624 1.06717 1.07116 1.09248 1.09573 1.10835 1.11949 1.14461 1.15609 1.16121 1.20272 1.21767 1.24846 1.25655 1.30668 1.42856 1.50370 1.57653 1.61487 1.79645 4.64501 4.66721 4.74434 5.85888 5.88070 5.88911 5.89340 5.90282 5.92441 6.22356 7.04475 8.77712 8.87724 22.23687 22.44177 22.46623 22.48800 22.51903 22.54799 22.60615 22.61567 22.63081 22.65245 22.65769 22.75308 41.43260 41.47098 41.48535 41.56130 166.59147 217.66863 217.78669 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 Br 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 H 0.034583 -0.006383 -0.032771 1.402385 -0.531594 -0.522162 -0.499408 -0.575863 0.365018 0.498280 -0.223103 -0.214869 -0.259184 -0.336415 -0.652994 -0.659226 -0.192584 -0.223853 -0.096493 -0.666371 0.222855 0.245567 0.224044 0.255684 0.261533 0.215542 0.227604 0.235001 0.211426 0.239791 0.230704 0.285526 0.263180 0.274551 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 Br Cl Cl P O O O O C C C C C C C C C C C C 0.034583 -0.006383 -0.032771 1.402385 -0.531594 -0.522162 -0.499408 -0.575863 0.365018 0.498280 0.245318 0.264859 -0.259184 -0.074882 0.025153 0.022695 0.092942 0.039327 -0.096493 -0.391820 0.00000 6.18444988e-01 1.66071937e-01 1.68225887e+00 2.84517345e+02 -3.09600957e+01 1.59436117e+02 -8.00745406e+00 -3.69865651e+00 1.84289183e+02 -8.6930 -3.2630 -0.0008 -0.0008 0.0019 5.3461 8.6820 20.2008 26.3055 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 7.6956 19.3979 26.2206 27.1037 34.2668 40.4842 50.3859 57.8030 73.4979 94.5862 107.4419 117.5184 152.7761 160.0975 165.2294 182.2447 204.2745 216.1708 231.1281 236.8931 258.5122 278.1747 287.4591 302.5853 356.1668 362.9329 381.0567 396.9739 416.1617 440.8718 447.6226 501.5435 548.4996 561.1580 629.8619 639.2756 651.9100 682.9606 704.7357 726.6795 756.9638 765.2940 806.5749 808.7091 830.8110 832.3038 865.1753 872.2518 879.2416 957.7219 993.2922 1009.4745 1018.4676 1056.0263 1066.2731 1083.0402 1103.0615 1107.5064 1130.4417 1135.2542 1138.4574 1206.7324 1243.2591 1250.9781 1256.8579 1276.8567 1348.5637 1355.5846 1357.3604 1378.1189 1394.0907 1395.8796 1452.0444 1456.3136 1457.3602 1477.0411 1478.3156 1487.8141 1490.7936 1557.3712 1586.1306 1630.3060 2994.1763 2995.5536 2998.7035 3006.7708 3062.9579 3079.0695 3091.4328 3092.6166 3109.2071 3114.8255 3152.6553 3181.1248 3185.4752 3209.0818 5.3397 2.5285 4.6628 3.6299 5.3721 6.2091 4.5837 2.3917 6.6648 4.8161 5.4342 7.8110 18.1228 7.2145 6.3737 4.9031 6.3627 5.7489 1.7706 1.1930 3.1907 5.9778 4.8936 4.9761 7.7061 6.5605 9.7615 6.7067 6.8228 6.2537 4.1011 8.2150 10.0824 4.7781 6.0001 7.2979 5.9694 6.9131 5.8246 4.0009 1.4564 4.4065 1.0893 1.0950 1.8335 3.8250 4.0681 1.4122 4.9996 1.3517 5.1785 2.4373 2.6681 2.8939 11.1776 2.8197 2.2150 2.4035 1.4088 1.4448 1.4097 1.4561 1.4044 1.1489 1.1407 2.3136 4.6216 1.2548 1.2447 5.0622 1.2454 1.2436 2.7169 1.0396 1.0420 1.0521 1.0532 1.0815 1.0838 8.4562 7.2596 9.8417 1.0375 1.0363 1.0555 1.0592 1.1079 1.1056 1.0981 1.0976 1.1025 1.1031 1.0896 1.0959 1.0940 1.0947 0.0002 0.0006 0.0019 0.0016 0.0037 0.0060 0.0069 0.0047 0.0212 0.0254 0.0370 0.0636 0.2492 0.1089 0.1025 0.0959 0.1564 0.1583 0.0557 0.0394 0.1256 0.2725 0.2382 0.2684 0.5760 0.5091 0.8351 0.6227 0.6962 0.7162 0.4841 1.2175 1.7872 0.8865 1.4025 1.7572 1.4947 1.8998 1.7044 1.2448 0.4917 1.5205 0.4175 0.4219 0.7457 1.5611 1.7941 0.6330 2.2772 0.7305 3.0103 1.4634 1.6306 1.9014 7.4875 1.9487 1.5879 1.7370 1.0607 1.0971 1.0765 1.2493 1.2790 1.0594 1.0617 2.2224 4.9521 1.3586 1.3511 5.6645 1.4260 1.4277 3.3751 1.2990 1.3039 1.3524 1.3561 1.4105 1.4192 12.0839 10.7608 15.4120 5.4803 5.4789 5.5923 5.6422 6.1240 6.1754 6.1834 6.1850 6.2795 6.3060 6.3809 6.5343 6.5408 6.6420 0.8315 0.1356 0.4364 0.3458 1.3823 0.0959 1.3527 2.7807 0.8964 2.5286 1.0772 1.1385 0.6856 2.5455 0.0265 2.3726 1.8623 1.5901 2.8319 0.0979 4.6149 17.3799 4.1162 19.2909 7.0135 15.3247 0.8183 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