Gaussian 09 GINC-KIMIK2124 CBGUSER 000032456 EM64L-G09RevD.01 30-Apr-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 406.91009999999994 0 1 AuxInfo=1/0/N:15,13,11,12,14,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:31ClClClClClClSN2N2N2CCCCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1871.inp" -scrdir="/scratch/" chk=000032456.chk nprocshared=8 mem=31GB #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 000032456 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 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 18 19 19 19 20 20 20 14 16 16 17 16 18 17 18 12 13 21 22 14 23 24 15 25 26 27 28 29 30 31 20 19 1.8106 1.8085 1.8098 1.8105 1.8085 1.8098 1.8158 1.7894 1.3392 1.3429 1.339 1.3427 1.3427 1.3429 1.531 1.5285 1.0969 1.097 1.5262 1.0973 1.0974 1.5204 1.0962 1.0962 1.0955 1.0955 1.0946 1.0946 1.0945 1.491 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 16 17 12 12 12 13 13 21 11 11 11 14 14 23 11 11 11 15 15 25 7 7 7 12 12 27 13 13 13 29 29 30 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 17 18 18 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 8 9 9 10 20 20 10 19 19 2 3 18 3 18 18 5 6 17 6 17 17 101.4268 113.0445 113.0617 113.366 111.3573 109.6487 109.5021 109.6342 109.4813 107.1209 110.93 109.1272 109.1845 110.1628 109.9695 107.3891 111.4909 109.8478 109.8873 109.2326 109.0562 107.224 110.6918 109.2332 109.2174 109.5931 109.5662 108.5025 111.0118 110.9905 110.2591 108.3098 108.0783 108.0853 116.3573 116.3789 127.2637 126.6355 116.7096 116.6548 126.6286 116.6539 116.7175 105.5701 107.8746 110.8314 105.7862 115.7344 110.6051 105.5689 107.8759 110.8275 105.7879 115.7388 110.603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 17 17 16 16 18 18 16 16 18 18 17 17 13 13 13 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 16 16 16 16 17 17 16 16 18 18 17 17 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 19 12 27 28 8 9 7 9 10 20 7 8 10 19 8 20 9 19 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 7 27 28 7 27 28 7 27 28 29 30 31 29 30 31 29 30 31 4 5 6 4 5 6 1 2 3 1 2 3 179.9991 -59.242 59.2838 0.0007 179.8776 179.8835 0.022 -0.0138 179.859 -179.8905 -0.0289 0.0293 -179.9039 0.0142 -179.8586 -0.0228 179.9104 -178.5448 59.905 -57.1979 59.9408 -61.6094 -178.7123 -57.3215 -178.8717 64.0253 178.616 -60.1525 57.5803 -59.8611 61.3703 179.1032 57.3807 178.6121 -63.655 -179.7358 59.7194 -59.228 -58.7949 -179.3397 61.7129 59.3799 -61.1649 179.8877 -60.3318 60.187 179.9252 178.0792 -61.402 58.3362 61.1877 -178.2935 -58.5553 -119.8896 0.2554 120.5152 59.9962 -179.8588 -59.599 -120.0651 0.0814 120.3375 59.995 -179.8586 -59.6025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 14535 NPrTT= 67607 LenC2= 10664 LenP2D= 30285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.94D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00354 0.00386 0.00417 0.00495 0.00778 0.00885 0.00887 0.01669 0.01693 0.02449 0.02455 0.02491 0.03544 0.03575 0.03691 0.04021 0.04313 0.04810 0.04870 0.04889 0.05244 0.05561 0.05588 0.08034 0.08323 0.08384 0.10079 0.11062 0.11097 0.11821 0.12030 0.12155 0.12193 0.12245 0.13573 0.15987 0.16000 0.16005 0.16091 0.20866 0.21904 0.21918 0.21981 0.22963 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25008 0.25053 0.25092 0.25245 0.25301 0.25330 0.25359 0.25452 0.25635 0.26543 0.28486 0.29445 0.29643 0.29908 0.30548 0.31290 0.33360 0.33979 0.33996 0.34022 0.34037 0.34084 0.34104 0.34157 0.34193 0.34285 0.34297 0.34493 0.37276 0.51512 0.51850 0.55380 0.55782 0.57017 0.57742 RFO step: Lambda=-1.50436820D-07. 1 2 3 0.00208754 0.00000211 0.00000000 0.00000171 0.00000079 0.00000079 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 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 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 3.52314 3.47558 3.52275 3.51832 3.48769 3.51785 3.60610 3.37466 2.59364 2.56035 2.59846 2.55420 2.57099 2.58268 2.92620 2.92225 2.09665 2.09666 2.90264 2.09382 2.09380 2.91671 2.09547 2.09548 2.08149 2.08152 2.09060 2.09060 2.08838 2.90072 2.89968 1.76348 2.00698 2.00648 1.99825 1.96357 1.91289 1.91289 1.90665 1.90660 1.85823 1.94123 1.90692 1.90704 1.92028 1.92009 1.86670 1.96781 1.90579 1.90577 1.91244 1.91239 1.85628 1.89498 1.86735 1.86741 1.96605 1.96602 1.89689 1.93897 1.93896 1.94329 1.87860 1.88060 1.88062 2.09105 2.02273 2.16941 2.19292 2.07002 2.02025 2.19233 2.07360 2.01726 1.90325 1.90363 1.89242 1.90323 1.96741 1.89307 1.90005 1.90635 1.89620 1.90007 1.96366 1.89692 -3.13889 -1.01253 1.01793 0.00107 -3.14079 3.14098 -0.00032 0.00057 3.14097 -3.14127 0.00004 0.00005 -3.14127 -0.00049 -3.14092 0.00015 3.14148 -3.14143 1.01849 -1.01832 1.01682 -1.10645 3.13993 -1.01654 -3.13981 1.10657 -3.14105 -1.01091 1.01206 -1.01257 1.11757 3.14054 1.01368 -3.13937 -1.11640 -3.14074 1.07755 -1.07579 -1.02527 -3.09017 1.03968 1.02697 -1.03794 3.09192 -1.04571 1.04506 3.14127 3.11108 -1.08133 1.01488 1.08062 -3.11179 -1.01558 -2.10179 0.00326 2.10883 1.03873 -3.13941 -1.03384 -2.10612 0.00277 2.11207 1.03572 -3.13858 -1.02928 0.00001 0.00005 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00006 -0.00011 0.00009 -0.00002 0.00001 -0.00004 0.00003 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00005 0.00004 -0.00006 0.00005 0.00001 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00014 0.00001 0.00004 0.00010 0.00004 -0.00043 -0.00003 0.00007 -0.00001 -0.00004 0.00003 0.00006 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00011 0.00010 -0.00017 -0.00004 -0.00005 0.00014 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00006 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00020 0.00020 -0.00012 -0.00012 -0.00009 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00001 0.00012 -0.00010 0.00008 0.00002 -0.00007 0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00007 -0.00002 0.00013 0.00009 0.00019 -0.00027 -0.00022 0.00003 -0.00002 -0.00005 0.00015 -0.00004 0.00001 0.00007 -0.00016 0.00012 -0.00008 -0.00013 0.00009 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00006 -0.00003 -0.00007 0.00012 -0.00003 0.00025 0.00015 0.00000 0.00028 0.00009 -0.00006 0.00022 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00006 -0.00008 -0.00007 -0.00008 -0.00005 -0.00002 0.00010 0.00013 0.00016 0.00003 0.00004 0.00006 -0.00018 -0.00016 -0.00014 -0.00004 -0.00001 -0.00008 -0.00012 0.00005 -0.00011 0.00022 0.00033 -0.00032 0.00019 -0.00007 0.00001 -0.00017 -0.00001 0.00020 0.00005 0.00000 0.00000 -0.00008 0.00001 0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00005 -0.00020 -0.00023 0.00016 0.00006 0.00004 0.00007 -0.00010 -0.00004 -0.00001 0.00003 0.00004 0.00010 -0.00005 -0.00006 -0.00011 0.00005 0.00013 0.00004 -0.00001 0.00001 0.00002 -0.00009 -0.00003 0.00010 0.00017 -0.00006 -0.00014 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00015 -0.00017 0.00001 -0.00010 0.00009 0.00002 -0.00008 0.00010 -0.00002 0.00006 0.00001 -0.00010 0.00006 0.00000 -0.00004 0.00004 -0.00003 -0.00003 0.00002 0.00010 -0.00010 -0.00098 -0.00090 -0.00101 -0.00230 -0.00161 0.00050 -0.00026 -0.00031 0.00090 -0.00044 0.00029 0.00024 -0.00104 0.00077 -0.00042 -0.00073 0.00052 0.00025 0.00026 0.00030 0.00031 0.00032 0.00037 0.00022 0.00023 0.00028 -0.00020 -0.00031 -0.00017 -0.00031 -0.00042 -0.00027 -0.00015 -0.00026 -0.00011 -0.00029 -0.00033 -0.00034 -0.00037 -0.00041 -0.00042 -0.00021 -0.00025 -0.00026 0.00020 0.00027 0.00023 0.00026 0.00032 0.00029 0.00020 0.00026 0.00023 -0.00058 -0.00049 -0.00047 0.00051 0.00061 0.00062 0.00048 0.00049 0.00055 -0.00067 -0.00066 -0.00060 -0.00003 0.00013 -0.00006 -0.00008 0.00014 -0.00007 -0.00021 0.00030 -0.00024 0.00018 -0.00011 0.00004 -0.00011 -0.00001 0.00016 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00007 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00005 -0.00009 -0.00013 -0.00001 0.00002 -0.00001 0.00021 -0.00008 -0.00003 0.00000 0.00002 0.00003 0.00008 -0.00006 -0.00002 -0.00005 0.00002 0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00008 0.00012 0.00014 0.00006 -0.00010 -0.00011 -0.00009 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00004 -0.00017 0.00013 -0.00020 0.00017 0.00004 -0.00015 0.00014 0.00002 0.00006 -0.00001 -0.00012 0.00006 0.00005 -0.00005 0.00004 -0.00006 -0.00005 0.00001 0.00017 -0.00012 -0.00084 -0.00081 -0.00081 -0.00257 -0.00183 0.00054 -0.00027 -0.00036 0.00105 -0.00048 0.00030 0.00031 -0.00119 0.00088 -0.00050 -0.00085 0.00061 0.00026 0.00029 0.00029 0.00032 0.00035 0.00035 0.00024 0.00027 0.00027 -0.00024 -0.00033 -0.00022 -0.00033 -0.00041 -0.00031 -0.00021 -0.00029 -0.00018 -0.00017 -0.00036 -0.00008 -0.00022 -0.00041 -0.00013 -0.00012 -0.00031 -0.00003 0.00014 0.00019 0.00016 0.00019 0.00024 0.00021 0.00013 0.00019 0.00016 -0.00066 -0.00054 -0.00049 0.00061 0.00074 0.00078 0.00050 0.00053 0.00061 -0.00085 -0.00082 -0.00075 3.52311 3.47571 3.52269 3.51824 3.48784 3.51778 3.60588 3.37497 2.59339 2.56053 2.59835 2.55424 2.57088 2.58268 2.92636 2.92229 2.09666 2.09667 2.90262 2.09384 2.09382 2.91678 2.09549 2.09549 2.08152 2.08154 2.09063 2.09063 2.08843 2.90063 2.89954 1.76347 2.00700 2.00647 1.99846 1.96349 1.91286 1.91289 1.90667 1.90663 1.85831 1.94117 1.90691 1.90699 1.92030 1.92017 1.86673 1.96780 1.90579 1.90579 1.91238 1.91237 1.85636 1.89511 1.86749 1.86747 1.96595 1.96591 1.89680 1.93898 1.93896 1.94325 1.87864 1.88060 1.88061 2.09109 2.02255 2.16954 2.19272 2.07018 2.02028 2.19218 2.07373 2.01728 1.90331 1.90362 1.89231 1.90329 1.96746 1.89302 1.90008 1.90629 1.89615 1.90008 1.96383 1.89681 -3.13974 -1.01334 1.01712 -0.00150 3.14057 3.14151 -0.00060 0.00020 -3.14117 3.14143 0.00034 0.00036 3.14073 0.00040 -3.14141 -0.00070 -3.14110 -3.14116 1.01878 -1.01803 1.01714 -1.10610 3.14028 -1.01630 -3.13954 1.10683 -3.14130 -1.01124 1.01184 -1.01290 1.11715 3.14023 1.01347 -3.13966 -1.11658 -3.14091 1.07718 -1.07587 -1.02549 -3.09058 1.03955 1.02685 -1.03825 3.09188 -1.04558 1.04525 3.14143 3.11127 -1.08109 1.01509 1.08076 -3.11160 -1.01542 -2.10245 0.00272 2.10834 1.03934 -3.13867 -1.03305 -2.10561 0.00330 2.11268 1.03487 -3.13940 -1.03002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.006926 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676763e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 18 19 19 19 20 20 20 14 16 16 17 16 18 17 18 12 13 21 22 14 23 24 15 25 26 27 28 29 30 31 20 19 1.8644 1.8392 1.8642 1.8618 1.8456 1.8616 1.9083 1.7858 1.3725 1.3549 1.375 1.3516 1.3605 1.3667 1.5485 1.5464 1.1095 1.1095 1.536 1.108 1.108 1.5435 1.1089 1.1089 1.1015 1.1015 1.1063 1.1063 1.1051 1.535 1.5344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 16 17 12 12 12 13 13 21 11 11 11 14 14 23 11 11 11 15 15 25 7 7 7 12 12 27 13 13 13 29 29 30 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 17 18 18 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 8 9 9 10 20 20 10 19 19 2 3 18 3 18 18 5 6 17 6 17 17 101.0399 114.9914 114.9629 114.4914 112.5043 109.6006 109.6008 109.2431 109.2404 106.4687 111.2244 109.2585 109.2652 110.0242 110.0132 106.9539 112.7471 109.1937 109.1928 109.5747 109.5721 106.357 108.5745 106.9915 106.9947 112.6463 112.6445 108.6836 111.095 111.0942 111.3422 107.6358 107.7506 107.7513 119.8083 115.8938 124.2979 125.6453 118.6031 115.7516 125.6112 118.8084 115.5804 109.048 109.07 108.4278 109.047 112.7243 108.4647 108.8646 109.2259 108.6442 108.8659 112.5093 108.6856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 17 17 16 16 18 18 16 16 18 18 17 17 13 13 13 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 14 14 14 16 16 16 16 17 17 16 16 18 18 17 17 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 12 27 28 8 9 7 9 10 20 7 8 10 19 8 20 9 19 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 7 27 28 7 27 28 7 27 28 29 30 31 29 30 31 29 30 31 4 5 6 4 5 6 1 2 3 1 2 -179.8454 -58.0137 58.3233 0.0616 180.0462 179.9647 -0.0186 0.0326 -180.0358 180.0184 0.0022 0.003 180.0186 -0.0279 -179.9612 0.0086 -180.0065 -179.9905 58.3551 -58.3453 58.2594 -63.395 179.9046 -58.2436 -179.898 63.4016 -179.9691 -57.9211 57.9866 -58.0162 64.0319 179.9396 58.0794 -179.8725 -63.9648 -179.9509 61.7389 -61.6379 -58.7436 -177.0538 59.5694 58.8408 -59.4694 177.1538 -59.915 59.8775 179.9814 178.252 -61.9555 58.1484 61.9151 -178.2924 -58.1885 -120.4234 0.187 120.8273 59.5148 -179.8747 -59.2344 -120.6716 0.1586 121.0127 59.3425 -179.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.91009999999994 AuxInfo=1/0/N:15,13,11,12,14,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:31ClClClClClClSN2N2N2CCCCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882176 0.000000 2.926662 2.885662 0.000000 5.878845 6.933747 5.080946 0.000000 6.938252 7.815888 6.926802 2.882093 0.000000 5.087420 6.929642 5.853815 2.926604 2.885686 0.000000 6.258278 5.212973 6.256966 6.257028 5.215296 6.259254 0.000000 5.105864 5.217629 5.097890 3.718103 2.911814 3.719314 2.668935 0.000000 3.718913 2.910315 3.717136 5.102569 5.218541 5.099814 2.669076 2.399487 0.000000 3.126019 4.036717 3.116684 3.124801 4.036198 3.115497 4.462253 2.399621 2.399492 0.000000 9.916706 9.321733 9.911746 7.899200 5.641716 7.907199 4.142256 5.118116 6.566086 7.515534 0.000000 8.814038 7.966642 8.812254 7.553197 5.642519 7.557836 2.754069 4.329448 5.335426 6.644422 1.531011 0.000000 11.264637 10.488478 11.270466 9.409734 7.136061 9.406361 5.278636 6.592741 7.849821 8.979460 1.528519 2.526830 0.000000 7.450365 6.845750 7.447000 6.112928 4.366740 6.116920 1.815822 2.804327 4.050508 5.139847 2.518465 1.526193 3.879141 0.000000 12.396561 11.816628 12.407265 10.016694 7.568792 10.006306 6.612004 7.564772 9.084220 9.962484 2.520065 3.879885 1.520392 5.038039 0.000000 4.754050 4.245935 4.749289 4.751641 4.247737 4.752213 1.789431 1.339164 1.338959 2.672824 5.305323 4.179140 6.651522 2.790473 7.823494 0.000000 4.343575 5.037304 4.333603 2.724093 2.799247 2.719831 3.890055 1.342899 2.680957 1.342712 6.370630 5.663142 7.869720 4.136952 8.761065 2.237110 0.000000 2.724174 2.799118 2.719827 4.340877 5.037566 4.334303 3.890043 2.681128 1.342680 1.342868 7.510436 6.415842 8.883167 5.010282 10.020673 2.236978 2.244190 0.000000 1.810615 1.808516 1.809818 5.277752 6.402979 5.269938 5.079525 4.172042 2.412811 2.413789 8.911890 7.735891 10.238888 6.395733 11.429961 3.606610 3.613359 1.490915 0.000000 5.281283 6.402553 5.267523 1.810532 1.808524 1.809800 5.080397 2.413772 4.171938 2.412907 6.738538 6.348505 8.266674 4.871729 8.932088 3.607317 1.490983 3.612951 4.826667 0.000000 10.057787 9.493143 9.787544 7.432567 5.275612 7.785615 4.444215 5.061842 6.690355 7.431940 1.096890 2.162530 2.160154 2.757206 2.761077 5.403227 6.239486 7.538525 8.966366 6.473995 0.000000 9.770626 9.477696 10.021407 7.731546 5.227552 7.404174 4.432007 5.028055 6.669096 7.398228 1.097001 2.160739 2.158286 2.734053 2.739117 5.379287 6.202526 7.511542 8.942052 6.431616 1.764951 0.000000 9.165689 8.001781 8.879147 7.933606 6.299307 8.256539 2.935249 4.804401 5.529406 7.020446 2.156150 1.097291 2.758640 2.165133 4.174831 4.487695 6.129658 6.676667 7.920916 6.905608 2.495660 3.062805 0.000000 8.877200 8.004132 9.164381 8.249316 6.293030 7.932696 2.937554 4.801546 5.529438 7.017115 2.156943 1.097369 2.737915 2.162739 4.146974 4.487321 6.125760 6.675075 7.920223 6.900989 3.064590 2.510488 1.768616 0.000000 11.561566 10.535739 11.343685 9.734659 7.679790 9.992071 5.394578 6.932194 8.002983 9.280379 2.162363 2.770549 1.096201 4.189364 2.147383 6.869039 8.230074 9.093337 10.399824 8.718407 2.501852 3.066274 2.548715 3.082111 0.000000 11.296429 10.499002 11.530227 9.964540 7.651740 9.697517 5.363089 6.898433 7.966649 9.242898 2.162893 2.750709 1.096239 4.161318 2.145152 6.834444 8.194728 9.055540 10.361248 8.685654 3.068001 2.515266 3.083809 2.504446 1.764953 0.000000 7.266451 7.061997 7.611604 5.934043 3.861072 5.482490 2.409954 2.672680 4.228609 4.992990 2.752744 2.156551 4.162797 1.095497 5.150361 2.949178 3.906595 5.030303 6.451643 4.476109 3.101874 2.511548 3.068085 2.499496 4.715155 4.341427 0.000000 7.618272 7.062202 7.263951 5.477652 3.861806 5.937816 2.409758 2.673148 4.229758 4.995185 2.748380 2.156228 4.175142 1.095524 5.169963 2.949333 3.908229 5.032189 6.453290 4.476514 2.531809 3.061256 2.505520 3.066238 4.383143 4.701302 1.778204 0.000000 12.309901 11.966071 12.528552 9.927637 7.308656 9.652254 6.823386 7.540313 9.188464 9.909979 2.782643 4.193998 2.168650 5.181081 1.094557 7.905285 8.677106 10.053722 11.484178 8.743553 3.128960 2.548631 4.729343 4.357907 3.065954 2.500716 5.058682 5.379826 0.000000 12.555025 11.999311 12.356206 9.693922 7.335940 9.948091 6.848918 7.570722 9.220488 9.944584 2.781207 4.207468 2.168439 5.203574 1.094629 7.935418 8.709797 10.087952 11.519408 8.774715 2.570835 3.094640 4.398240 4.716373 2.504462 3.064287 5.383908 5.101919 1.774561 0.000000 13.338714 12.645254 13.354496 11.094394 8.662646 11.079292 7.433670 8.575540 9.980560 10.974984 3.470749 4.679969 2.159137 5.964065 1.094480 8.753353 9.797813 10.971720 12.354650 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4.466157 4.808673 1.789931 0.000000 12.588871 12.175526 12.804706 10.380462 7.677403 10.124006 6.984317 7.803710 9.396662 10.201094 2.841263 4.280753 2.198925 5.278154 1.106296 8.083738 8.975794 10.314382 11.785554 9.139969 3.164300 2.615584 4.808086 4.465567 3.108590 2.547941 5.235778 5.531370 0.000000 12.803461 12.173862 12.592181 10.118689 7.682236 10.390932 6.983295 7.805111 9.396491 10.202617 2.840958 4.280226 2.198918 5.277652 1.106300 8.083913 8.977816 10.314932 11.785744 9.142980 2.614749 3.164594 4.464547 4.807954 2.548232 3.108572 5.532338 5.234140 1.785885 0.000000 13.585939 12.805710 13.590307 11.516654 9.017546 11.523322 7.572161 8.818574 10.154731 11.231353 3.535401 4.768848 2.201157 6.058296 1.105123 8.903851 10.070480 11.193404 12.613755 10.386677 3.815145 3.815616 4.923830 4.924254 2.526916 2.527131 6.294481 6.293532 1.786243 1.786254 0.000000 0.2248664 0.0982519 0.0750882 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= 251 251 251 251 251 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 14535 NPrTT= 67607 LenC2= 10541 LenP2D= 29859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.24D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 249 249 249 249 249 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3708.56902552781 -3708.11329097659 0.455734551218 -3708.81968043097 -0.706389454382 -3708.63793248901 0.181747941960 -3708.92537290566 -0.287440416646 -3708.94367251411 -0.018299608447 -3708.94737442226 -0.003701908153 -3708.94803975902 -0.000665336760 -3708.94806485055 -0.000025091535 -3708.94807548890 -0.000010638343 -3708.94838115979 -0.000305670894 -3708.94838087766 0.000000282127 -3708.94838134148 -0.000000463813 -3708.94838192593 -0.000000584450 -3708.94838204197 -0.000000116042 -3708.94838204663 -0.000000004663 -3708.94838204703 -0.000000000395 -3708.94838204713 -0.000000000099 -3708.94838204710 0.000000000026 -3708.94838205 19 3.699033388145e+03 -1.401803579900e+04 3.993959803460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115407. IVT= 254356 IEndB= 254356 NGot= 4160749568 MDV= 3408492842 LenX= 3408492842 LenY= 3408415117 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81694537e+00 -7.07205957e-02 4.63689445e-03 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 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008187349 0.013892627 -0.023244169 0.010821582 -0.022116372 0.000386191 -0.008642197 0.013738912 0.023195950 -0.015615817 0.002616029 0.022887685 0.025717381 -0.001473444 -0.000250887 -0.015343016 0.003055373 -0.023013518 -0.015846915 -0.025219393 0.000068152 -0.001775604 0.018004029 0.000077563 -0.011828174 -0.008880193 0.000029921 -0.008978673 0.009150613 -0.000108946 -0.001857309 -0.006370441 -0.000522287 -0.003019189 -0.001979693 0.000053993 -0.000659656 0.003589883 0.000096855 0.017059230 0.017143548 0.000359483 0.005865102 -0.000527391 0.000178857 0.042220591 -0.024403988 -0.000139591 0.009881033 0.010174359 0.000434278 -0.004649268 -0.016532191 -0.000138804 -0.018613467 -0.010993011 -0.000162360 0.001103811 0.020745249 -0.000055609 -0.000316512 0.005103302 0.005844124 -0.000408538 0.005380941 -0.005709589 0.000752356 -0.004927840 0.004913140 0.001036889 -0.004755807 -0.004923912 -0.000139059 -0.005673837 0.005502784 -0.000662581 -0.005678768 -0.005518908 -0.003057376 0.003738978 -0.002388815 -0.003152420 0.003800762 0.002362445 0.000123453 0.004997234 -0.005420093 0.000464733 0.005096627 0.005349974 0.007706960 -0.000696097 -0.000143905 0.042220591 0.010902687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3708.97009310182 -3708.97032691220 -0.000233810382 -3708.97032643129 0.000000480915 -3708.97032877776 -0.000002346475 -3708.97053376558 -0.000204987820 -3708.97053343409 0.000000331496 -3708.97053339986 0.000000034230 -3708.97053445290 -0.000001053048 -3708.97053451331 -0.000000060401 -3708.97053451382 -0.000000000518 -3708.97053451386 -0.000000000038 -3708.97053451396 -0.000000000097 -3708.97053451403 -0.000000000071 -3708.97053451 13 3.697630014926e+03 -1.392013895357e+04 3.946063647326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115407. IVT= 254356 IEndB= 254356 NGot= 4160749568 MDV= 3408492842 LenX= 3408492842 LenY= 3408415117 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 -100.736252 -100.734502 -100.734499 -100.731651 -100.730969 -100.730964 -88.134599 -14.062737 -14.062346 -14.058635 -10.098356 -10.094848 -10.046759 -10.046663 -10.045395 -9.951118 -9.920331 -9.909067 -9.903671 -9.890660 -9.214953 -9.213038 -9.213025 -9.210356 -9.209504 -9.209490 -7.735883 -7.041902 -7.039955 -7.039954 -7.037397 -7.036399 -7.036397 -7.026578 -7.026128 -7.024745 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0.252029 0.258830 0.264251 0.270142 0.270924 0.283743 0.288576 0.289352 0.296854 0.305681 0.308625 0.322178 0.327300 0.332195 0.341715 0.346689 0.353557 0.360414 0.375938 0.378052 0.413086 0.422995 0.424420 0.425034 0.429572 0.434881 0.438898 0.459584 0.474604 0.484284 0.492722 0.505257 0.533508 0.541384 0.546522 0.552502 0.559574 0.570348 0.581362 0.582375 0.607428 0.612327 0.617663 0.629907 0.642537 0.653228 0.658646 0.659288 0.682751 0.691424 0.701119 0.717457 0.723820 0.729279 0.738038 0.742842 0.761273 0.763481 0.774659 0.779447 0.795786 0.807689 0.838168 0.853121 0.886448 0.894774 0.916873 0.925346 0.942631 0.967026 0.968031 0.984124 0.984882 0.995431 1.006760 1.024835 1.062296 1.069492 1.074440 1.094057 1.098662 1.112842 1.114961 1.120870 1.129551 1.169758 1.189658 1.288890 1.296573 1.423316 1.433691 1.442560 5.087383 5.103637 5.244293 5.837082 5.842394 5.845112 5.845708 5.862682 5.869604 5.873854 5.875277 5.879651 5.879981 5.885785 5.886603 5.887936 5.891032 5.892294 5.895068 5.897425 5.902049 7.441705 8.574441 8.637200 8.662867 8.691820 8.719858 8.744815 22.355957 22.391395 22.403253 22.477677 22.494192 22.514188 22.557326 22.605743 22.644168 22.655523 31.423821 31.498048 31.508138 191.708909 217.446871 217.520883 217.540277 217.569249 217.603428 217.633397 137.016870 137.016927 137.016928 137.016854 137.016932 137.016932 121.095830 22.044133 22.044345 22.044088 15.960918 15.960941 15.955385 15.955115 15.955255 15.956785 15.957728 15.958398 15.958889 15.957655 21.398333 21.398475 21.398505 21.398327 21.398474 21.398501 18.392409 20.477952 20.478225 20.478273 20.477822 20.478275 20.478291 20.498117 20.498730 20.498171 20.498232 20.498805 20.498816 20.498142 20.498871 20.498151 20.498189 20.498784 20.498792 17.452240 17.461924 17.471136 1.797859 2.025989 2.059710 2.330454 2.347713 2.755781 3.146427 2.832607 3.147514 2.454718 1.600411 2.057556 1.686404 2.029342 1.701103 2.165367 2.130112 2.012992 1.589468 1.235880 1.910339 1.437288 1.782960 0.886012 1.978751 1.887914 2.082329 1.753165 1.970785 0.998345 1.162510 1.359549 1.203606 1.903530 1.384885 1.668388 1.453467 1.674220 2.302971 1.149739 2.304772 2.352390 2.293201 2.183197 1.438506 2.200374 1.638271 2.375442 1.031763 2.400701 2.513429 2.516853 2.639214 2.640824 2.170266 2.208029 1.923746 2.132813 2.029363 3.052728 3.039037 2.685908 2.519580 2.689449 2.038690 2.538987 2.733971 2.417701 0.967975 1.120331 1.095907 2.247787 1.836333 1.399550 1.245469 1.408868 1.350640 0.932989 1.096605 1.619033 2.387736 0.986035 1.154767 1.699917 1.830936 1.339597 1.277007 1.403068 1.677187 1.620669 1.705171 2.016633 1.204983 1.158910 2.391835 1.557333 1.179454 2.035178 1.640551 1.373336 1.603368 1.826113 1.898720 1.790405 1.468994 2.363050 2.432892 2.197779 1.520609 2.206430 2.354904 2.372248 2.345021 1.321736 2.198408 1.716203 3.729026 2.863966 2.546798 2.447835 2.257909 3.730104 2.827194 2.467539 2.813376 2.856253 3.068344 2.673022 2.769663 2.906553 3.003135 2.430399 2.852319 2.780914 2.741258 2.696790 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74388 1.22395 0.97503 1.01098 1.09765 0.91105 1.79740 1.80153 1.78736 0.22780 0.22722 0.22881 0.85456 0.91006 0.72459 0.84316 0.89585 0.61812 0.74388 1.22395 0.97516 1.01034 1.10117 0.90139 1.80380 1.77948 1.80316 0.22678 0.22956 0.22700 0.94188 0.62296 0.93185 0.93206 0.46746 0.92849 0.74388 1.22395 0.97503 1.01098 1.09767 0.91100 1.79739 1.80144 1.78747 0.22780 0.22723 0.22879 0.85440 0.90888 0.72599 0.84277 0.89397 0.62008 0.74388 1.22395 0.97505 1.01093 1.09809 0.91102 1.79815 1.80083 1.78730 0.22757 0.22740 0.22879 0.86617 0.89963 0.72401 0.83067 0.90549 0.61553 0.74388 1.22396 0.97509 1.01045 1.09966 0.90207 1.78297 1.80036 1.80316 0.22923 0.22722 0.22708 0.66777 0.89631 0.93101 0.52756 0.88491 0.93377 0.74388 1.22395 0.97505 1.01093 1.09810 0.91096 1.79801 1.80084 1.78743 0.22758 0.22740 0.22878 0.86437 0.89983 0.72569 0.82795 0.90551 0.61785 0.74110 1.22726 0.97898 1.00617 1.09590 0.85051 1.78885 1.79735 1.80814 0.21171 0.21068 0.20925 0.58478 0.69070 0.82391 0.25717 0.53941 0.84747 1.15975 0.83023 0.89158 0.73414 1.10970 0.96692 0.85536 0.17134 -0.07682 0.28494 1.15978 0.83022 0.89490 0.73685 0.91469 1.16250 0.84636 -0.15875 0.26542 0.26865 1.15977 0.83021 0.89498 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0.27801 0.51058 0.27803 0.51092 0.26847 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 Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C H H H H H H H H H H H 0.120998 0.149633 0.121277 0.125532 0.133565 0.125878 0.330677 0.072855 0.079384 0.093172 -0.341494 -0.341170 -0.350866 -0.668476 -0.690549 -0.383983 0.290244 0.261611 -0.780056 -0.781700 0.193940 0.193973 0.214319 0.214373 0.197498 0.197532 0.289277 0.289137 0.211408 0.211395 0.220615 0.00000 2.04194077e+00 -1.47454278e-01 -2.12117284e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1901 -0.3748 -0.0054 5.2036 -162.1000 -176.4129 -163.9911 -2.5826 0.0032 0.0080 5.4013 -8.9116 3.5102 -2.5826 0.0032 0.0080 362.5677 -64.8605 -0.8501 94.2627 -26.4413 -0.4280 76.4026 -13.4134 -0.2903 -0.0142 -12647.1675 -4566.9880 -853.5003 -189.1721 8.1574 -41.8264 1.8143 8.1555 2.3819 -2902.3504 -2215.2222 -890.1462 0.7668 2.6365 -42.9375 0 -3708.9705345 3.101E-9 4.295E-5 4.0157699,-6.6255243,2.6097544,-1.9200631,0.002354,0.0059727 C01 [X(C10H11Cl6N3S1)] 2.0419408 -0.1474543 -0.0021212 @ 0.000000987 0.000028367 -0.000007549 0.000000936 -0.000041059 -0.000000557 0.000002108 0.000020635 -0.000001269 -0.000005597 -0.000001188 -0.000006875 0.000050745 0.000033309 -0.000003141 -0.000006268 -0.000004402 0.000002904 0.000044586 -0.000050140 0.000021073 0.000054082 -0.000191215 -0.000010868 0.000058421 0.000004637 -0.000020142 0.000099804 0.000004569 -0.000060628 0.000024666 0.000046023 -0.000006093 -0.000054680 -0.000024567 0.000002654 -0.000013412 -0.000031727 -0.000004753 0.000000240 -0.000037038 -0.000017728 0.000005027 0.000006652 0.000002769 -0.000073274 0.000184284 -0.000031928 -0.000128052 0.000114819 0.000079913 -0.000080645 -0.000044773 0.000076293 0.000006799 0.000023255 -0.000012506 -0.000007029 -0.000009535 -0.000012735 -0.000001591 -0.000006546 0.000010622 -0.000000982 -0.000001878 -0.000006784 -0.000002496 -0.000002261 0.000007985 0.000002993 -0.000006774 -0.000007224 -0.000000180 -0.000003817 0.000012466 -0.000000877 -0.000007228 -0.000006822 0.000008921 0.000012460 -0.000004570 0.000001016 0.000005863 0.000007487 0.000000546 0.000000423 -0.000010613 0.000001172 -0.000003997 0.000009873 0.000012035 -0.000017152 -0.000001254 406.91009999999994 AuxInfo=1/0/N:15,13,11,12,14,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:31ClClClClClClSN2N2N2CCCCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000032456 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H11Cl6N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.91009999999994 0 1 AuxInfo=1/0/N:15,13,11,12,14,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:31ClClClClClClSN2N2N2CCCCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15356.inp" -scrdir="/scratch/" chk=000032456-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 000032456 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 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000306 0.000059 0.017194 0.005635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2567.4746679123 278 608 278 105 105 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 31 31 31 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 0 406.91009999999994 AuxInfo=1/0/N:15,13,11,12,14,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:31ClClClClClClSN2N2N2CCCCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016063 0.000000 3.036773 3.015876 0.000000 5.832871 6.957741 4.971905 0.000000 6.951557 7.896928 6.950204 3.015738 0.000000 4.974577 6.959404 5.820647 3.035518 3.015559 0.000000 6.341236 5.240198 6.345618 6.388431 5.318290 6.393372 0.000000 5.140675 5.275828 5.140839 3.791338 2.935802 3.795153 2.740362 0.000000 3.790731 2.941168 3.793979 5.147474 5.272821 5.149324 2.687846 2.429280 0.000000 3.128864 4.076438 3.125727 3.134612 4.075678 3.132503 4.516295 2.415606 2.417851 0.000000 10.096348 9.447613 10.099398 8.226156 5.892372 8.233316 4.229840 5.292085 6.688089 7.700776 0.000000 8.942048 8.043914 8.946700 7.781715 5.807971 7.787513 2.805023 4.444908 5.407035 6.759790 1.548478 0.000000 11.453240 10.604676 11.458073 9.750710 7.412765 9.756818 5.373056 6.779597 7.974210 9.171882 1.546391 2.573353 0.000000 7.597131 6.969611 7.599429 6.308262 4.474105 6.315246 1.908265 2.914413 4.152547 5.261164 2.545435 1.536012 3.931026 0.000000 12.640486 11.983249 12.643840 10.434624 7.913735 10.441869 6.745080 7.801008 9.257118 10.216608 2.572810 3.953497 1.543455 5.118224 0.000000 4.846793 4.310762 4.849216 4.848522 4.302278 4.852145 1.785796 1.372494 1.375046 2.731101 5.397523 4.219119 6.750501 2.852309 7.970131 0.000000 4.359739 5.101925 4.357782 2.765834 2.816311 2.766329 3.967183 1.354882 2.721297 1.360510 6.567910 5.792805 8.079254 4.258598 9.028373 2.300154 0.000000 2.763875 2.813810 2.764331 4.371249 5.103309 4.370744 3.930259 2.720408 1.351624 1.366697 7.673970 6.516966 9.048052 5.135319 10.242664 2.299210 2.293580 0.000000 1.864367 1.839195 1.864160 5.286615 6.492954 5.284620 5.170031 4.254300 2.486008 2.456288 9.118164 7.883849 10.443950 6.572739 11.690962 3.721568 3.687885 1.534442 0.000000 5.277225 6.492603 5.272743 1.861814 1.845608 1.861566 5.225971 2.486607 4.255873 2.453950 7.025070 6.557908 8.571182 5.052381 9.300117 3.720671 1.534994 3.691357 4.908466 0.000000 10.246805 9.638973 9.981650 7.764723 5.516855 8.112634 4.541782 5.233181 6.823564 7.623784 1.109501 2.186652 2.180192 2.775290 2.799674 5.503162 6.436781 7.713640 9.185879 6.755753 0.000000 9.977748 9.640106 10.246364 8.100770 5.509642 7.768810 4.542321 5.230220 6.822834 7.620909 1.109504 2.186657 2.180160 2.775168 2.800132 5.501937 6.433163 7.711991 9.184716 6.751032 1.777624 0.000000 9.275147 8.045469 8.985016 8.137060 6.456638 8.467470 2.961158 4.902617 5.574589 7.110932 2.181112 1.108003 2.801106 2.180029 4.239546 4.506219 6.240092 6.748879 8.038494 7.098937 2.536478 3.098315 0.000000 8.976432 8.046750 9.278689 8.458931 6.450534 8.138089 2.961908 4.899457 5.573641 7.107837 2.181188 1.107989 2.801127 2.179878 4.239924 4.504685 6.236364 6.746956 8.037114 7.094477 3.098359 2.536619 1.780810 0.000000 11.709173 10.598803 11.482751 10.034891 7.930522 10.305097 5.449697 7.084162 8.082671 9.429230 2.179088 2.796444 1.108877 4.220089 2.181442 6.928135 8.402090 9.210990 10.555173 8.989603 2.533035 3.093671 2.566506 3.122055 0.000000 11.475154 10.600431 11.713678 10.296726 7.925308 10.036960 5.450710 7.082167 8.082525 9.427140 2.179079 2.796951 1.108879 4.220312 2.181411 6.927550 8.399460 9.209988 10.554603 8.986026 3.093687 2.532529 3.122928 2.567083 1.775327 0.000000 7.364387 7.150966 7.725328 6.113340 3.953521 5.659824 2.466416 2.743563 4.291094 5.080160 2.842770 2.208048 4.281678 1.101477 5.307897 2.973463 3.993954 5.119408 6.589920 4.629941 3.170178 2.620263 3.115156 2.552334 4.808855 4.466144 0.000000 7.728037 7.150515 7.368720 5.656596 3.962296 6.125721 2.466472 2.749100 4.293108 5.084669 2.841948 2.208036 4.281208 1.101491 5.306827 2.976367 3.999626 5.122500 6.592295 4.636172 2.619455 3.168744 2.553113 3.115069 4.466156 4.808672 1.789931 0.000000 12.588871 12.175526 12.804706 10.380462 7.677403 10.124006 6.984317 7.803710 9.396662 10.201093 2.841263 4.280754 2.198925 5.278154 1.106295 8.083738 8.975794 10.314382 11.785554 9.139969 3.164300 2.615583 4.808086 4.465567 3.108589 2.547941 5.235778 5.531369 0.000000 12.803461 12.173862 12.592181 10.118689 7.682236 10.390932 6.983294 7.805110 9.396490 10.202616 2.840958 4.280226 2.198918 5.277651 1.106301 8.083913 8.977817 10.314932 11.785744 9.142980 2.614749 3.164594 4.464547 4.807955 2.548232 3.108572 5.532338 5.234140 1.785885 0.000000 13.585939 12.805710 13.590307 11.516655 9.017546 11.523322 7.572161 8.818573 10.154731 11.231353 3.535402 4.768848 2.201157 6.058295 1.105123 8.903852 10.070480 11.193404 12.613755 10.386677 3.815145 3.815616 4.923830 4.924255 2.526916 2.527131 6.294480 6.293532 1.786242 1.786255 0.000000 C10H11Cl6N3S 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 0 406.91009999999994 AuxInfo=1/0/N:15,13,11,12,14,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:31ClClClClClClSN2N2N2CCCCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248664 0.0982519 0.0750882 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= 14535 NPrTT= 67607 LenC2= 10541 LenP2D= 29859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.24D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 249 249 249 249 249 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3708.58851768161 -3707.24817370476 1.340343976854 -3708.80286322302 -1.554689518259 -3708.76478322933 0.038079993692 -3708.93016728337 -0.165384054048 -3708.96350975657 -0.033342473196 -3708.96849017017 -0.004980413602 -3708.97016429959 -0.001674129421 -3708.97026345253 -0.000099152942 -3708.97028353168 -0.000020079147 -3708.97028764324 -0.000004111558 -3708.97056049238 -0.000272849139 -3708.97055565989 0.000004832486 -3708.97056184077 -0.000006180877 -3708.97056179340 0.000000047365 -3708.97056190855 -0.000000115147 -3708.97056191766 -0.000000009109 -3708.97056191898 -0.000000001316 -3708.97056191915 -0.000000000173 -3708.97056191909 0.000000000064 -3708.97056192 20 3.697630086598e+03 -1.392013906616e+04 3.946063749733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115855. IVT= 254804 IEndB= 254804 NGot= 2818572288 MDV= 2066315114 LenX= 2066315114 LenY= 2066237389 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= 38781 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762870756. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.89D-14 1.04D-09 XBig12= 5.31D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.89D-14 1.04D-09 XBig12= 2.70D+02 3.40D+00. 93 vectors produced by pass 2 Test12= 1.89D-14 1.04D-09 XBig12= 2.92D+00 1.84D-01. 93 vectors produced by pass 3 Test12= 1.89D-14 1.04D-09 XBig12= 5.31D-03 6.01D-03. 73 vectors produced by pass 4 Test12= 1.89D-14 1.04D-09 XBig12= 5.75D-06 3.01D-04. 24 vectors produced by pass 5 Test12= 1.89D-14 1.04D-09 XBig12= 1.54D-09 4.15D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.04D-09 XBig12= 2.97D-13 9.53D-08. 1 vectors produced by pass 7 Test12= 1.89D-14 1.04D-09 XBig12= 3.93D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.618 14.001 208.368 0.032 0.002 153.876 480.215 59.739 400.399 0.085 0.032 302.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2032.200S 2017-04-30T22:07:13.000+02:00 -100.73624 -100.73450 -100.73450 -100.73165 -100.73097 -100.73096 -88.13460 -14.06273 -14.06235 -14.05864 -10.09835 -10.09485 -10.04676 -10.04666 -10.04540 -9.95112 -9.92033 -9.90907 -9.90367 -9.89066 -9.21495 -9.21303 -9.21302 -9.21035 -9.20950 -9.20949 -7.73588 -7.04190 -7.03995 -7.03995 -7.03740 -7.03640 -7.03639 -7.02657 -7.02612 -7.02474 -7.02474 -7.02431 -7.02430 -7.02196 -7.02142 -7.02123 -7.02123 -7.02079 -7.02078 -5.75881 -5.75290 -5.74659 -1.00291 -0.90252 -0.89289 -0.86051 -0.85566 -0.77795 -0.77500 -0.77462 -0.77127 -0.76934 -0.73527 -0.69879 -0.69478 -0.66266 -0.62348 -0.58337 -0.56622 -0.56172 -0.54790 -0.53214 -0.49092 -0.47298 -0.45376 -0.44942 -0.44636 -0.44122 -0.42589 -0.42369 -0.42221 -0.40863 -0.39064 -0.37861 -0.36305 -0.35715 -0.34978 -0.34283 -0.34208 -0.32295 -0.31476 -0.31462 -0.31396 -0.30950 -0.30803 -0.30436 -0.30246 -0.29899 -0.29447 -0.29252 -0.29240 -0.28731 -0.28714 -0.28370 -0.27568 -0.27169 -0.25567 -0.25171 -0.24535 -0.14134 -0.13233 -0.10094 -0.09721 -0.06091 -0.05418 -0.04994 -0.02806 -0.02352 0.00738 0.03472 0.07322 0.08055 0.08860 0.10770 0.11609 0.12229 0.12873 0.13031 0.14708 0.15075 0.16187 0.16224 0.16543 0.17087 0.17966 0.17989 0.18163 0.20443 0.20966 0.22517 0.22801 0.23990 0.25203 0.25883 0.26425 0.27014 0.27092 0.28374 0.28857 0.28935 0.29687 0.30568 0.30862 0.32218 0.32730 0.33220 0.34172 0.34669 0.35356 0.36042 0.37594 0.37805 0.41309 0.42300 0.42443 0.42503 0.42957 0.43488 0.43890 0.45958 0.47461 0.48428 0.49272 0.50526 0.53349 0.54138 0.54653 0.55251 0.55958 0.57035 0.58136 0.58238 0.60743 0.61233 0.61766 0.62990 0.64254 0.65324 0.65865 0.65929 0.68276 0.69142 0.70111 0.71746 0.72382 0.72929 0.73803 0.74285 0.76124 0.76347 0.77465 0.77943 0.79577 0.80768 0.83816 0.85313 0.88645 0.89478 0.91687 0.92536 0.94263 0.96702 0.96802 0.98412 0.98490 0.99543 1.00676 1.02483 1.06229 1.06949 1.07444 1.09407 1.09867 1.11284 1.11496 1.12087 1.12955 1.16976 1.18966 1.28888 1.29655 1.42332 1.43370 1.44256 5.08739 5.10366 5.24430 5.83708 5.84240 5.84512 5.84571 5.86268 5.86961 5.87386 5.87528 5.87966 5.88000 5.88579 5.88660 5.88793 5.89104 5.89230 5.89507 5.89741 5.90205 7.44171 8.57444 8.63720 8.66287 8.69182 8.71986 8.74482 22.35596 22.39140 22.40325 22.47767 22.49419 22.51419 22.55732 22.60574 22.64416 22.65552 31.42382 31.49805 31.50814 191.70891 217.44687 217.52089 217.54028 217.56925 217.60343 217.63340 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 Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C H H H H H H H H H H H 0.121007 0.149628 0.121285 0.125511 0.133565 0.125858 0.330688 0.072848 0.079404 0.093167 -0.341521 -0.341216 -0.350891 -0.668457 -0.690552 -0.383965 0.290254 0.261568 -0.780063 -0.781666 0.193955 0.193988 0.214333 0.214386 0.197508 0.197543 0.289275 0.289136 0.211412 0.211398 0.220616 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 Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C 0.121007 0.149628 0.121285 0.125511 0.133565 0.125858 0.330688 0.072848 0.079404 0.093167 0.046421 0.087502 0.044159 -0.090046 -0.047125 -0.383965 0.290254 0.261568 -0.780063 -0.781666 0.00000 -2.03658008e+00 -2.10546178e-01 -3.82769809e-04 2.91618390e+02 1.40010028e+01 2.08368274e+02 3.20120127e-02 2.31224600e-03 1.53875874e+02 -6.3759 -3.6128 -0.0025 -0.0017 0.0014 4.9271 6.6683 9.9607 18.5481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.0664 9.5983 18.4533 29.8138 32.0580 57.6501 74.4563 78.1406 98.4077 103.5185 112.4009 135.6263 142.6613 151.9596 154.5964 180.0555 204.9965 207.9401 224.0382 233.6284 233.8186 252.6089 276.6234 302.7936 304.4618 310.3561 364.0457 374.8066 397.8425 419.7912 460.7753 492.9785 605.8906 623.8644 654.6067 681.4240 696.9195 716.0103 730.6378 752.8307 765.9744 769.4144 773.3834 828.5522 842.0419 896.4958 899.9578 911.2636 950.2920 991.4610 1009.4360 1055.6807 1073.1251 1073.9392 1113.2540 1163.5231 1195.5307 1215.7048 1239.2955 1251.3058 1282.0574 1288.6708 1292.0226 1295.3416 1326.3956 1339.5273 1354.2715 1395.0462 1417.2993 1437.5686 1458.1186 1466.6135 1470.1883 1479.5978 1479.8832 1488.1706 2962.2840 2971.3504 2975.8099 2982.9665 3002.0956 3024.5160 3042.0885 3047.3916 3072.3377 3075.8149 3121.8505 22.1178 26.7694 5.0408 1.7123 5.5431 13.7355 4.5055 21.7792 3.1393 5.4088 2.7455 2.8925 6.1473 8.1743 22.6481 32.4438 7.3602 18.4571 23.8477 8.6061 1.1216 24.4478 25.5332 10.1405 22.2594 15.3129 5.0039 25.2445 12.4318 4.4777 8.6528 10.6505 13.4962 12.9117 12.1708 6.9011 12.9239 11.8587 1.0687 1.1196 12.6256 11.8809 12.5561 1.2019 12.5003 1.8454 13.7248 12.4738 1.2008 11.7881 4.2126 2.9451 2.5266 1.1362 2.3457 11.8832 1.5946 5.8672 1.3555 1.2712 2.0670 2.7887 1.0762 1.1036 7.1716 1.4930 1.5762 1.2153 11.6918 1.1074 10.6496 1.0716 1.0757 1.0416 1.0702 1.0886 1.0588 1.0594 1.0366 1.0591 1.0992 1.1029 1.0572 1.1047 1.1009 1.0993 1.1086 0.0001 0.0015 0.0010 0.0009 0.0034 0.0269 0.0147 0.0784 0.0179 0.0341 0.0204 0.0313 0.0737 0.1112 0.3189 0.6197 0.1822 0.4702 0.7052 0.2768 0.0361 0.9192 1.1512 0.5478 1.2157 0.8690 0.3907 2.0894 1.1593 0.4649 1.0824 1.5250 2.9191 2.9608 3.0728 1.8880 3.6983 3.5820 0.3361 0.3738 4.3645 4.1440 4.4248 0.4861 5.2220 0.8738 6.5494 6.1029 0.6389 6.8273 2.5290 1.9338 1.7143 0.7721 1.7128 9.4784 1.3429 5.1090 1.2266 1.1727 2.0017 2.7285 1.0585 1.0910 7.4338 1.5784 1.7032 1.3936 13.8374 1.3484 13.3404 1.3580 1.3698 1.3436 1.3810 1.4204 5.4741 5.5109 5.4082 5.5523 5.8368 5.9443 5.7641 6.0442 6.1227 6.1274 6.3660 0.0126 0.0047 0.0046 0.0637 0.0816 0.0257 1.3442 0.0381 0.0276 0.3851 0.1152 0.7664 1.4686 0.0191 1.5814 0.0280 0.5744 0.0067 0.1269 0.0394 0.0002 0.3426 0.0000 0.0842 0.8964 1.5165 1.0068 0.0309 0.0008 0.6962 3.0639 13.2875 1.5649 97.3568 100.9181 47.1256 182.5162 199.3335 9.4770 0.0008 34.4712 0.1643 71.5303 2.0515 7.1480 2.2459 13.9214 1.6263 0.2618 50.0151 6.8407 9.7413 0.3050 0.5392 23.5959 4.2000 0.0575 329.3999 20.4139 0.0099 12.4055 1.5413 0.9018 0.0006 24.6033 6.6235 0.5187 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