Gaussian 09 GINC-KIMIK2025 CBGUSER 000294318 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.4370127999999 0 1 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13155.inp" -scrdir="/scratch/" chk=000294318.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294318 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 35 35 35 19 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 12 13 17 12 12 13 13 10 24 14 11 12 13 14 18 19 15 16 20 21 17 22 23 25 26 1.7808 1.7816 1.7915 1.3432 1.3511 1.3504 1.342 1.401 1.021 1.2133 1.5331 1.5732 1.5731 1.5199 1.113 1.1199 1.5058 1.5333 1.1101 1.1147 1.5222 1.1139 1.1112 1.1059 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 8 11 11 12 10 10 10 14 14 18 1 1 1 4 4 5 2 2 2 6 6 7 9 9 11 14 14 14 16 16 20 15 15 15 17 17 22 3 3 3 16 16 25 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 11 12 13 12 13 13 14 18 19 18 19 19 4 5 10 5 10 10 6 7 10 7 10 10 11 15 15 16 20 21 20 21 21 17 22 23 22 23 23 16 25 26 25 26 26 112.4884 115.1331 102.5277 105.9788 110.1493 111.761 110.8777 114.2178 110.0747 109.5564 111.3784 106.6424 104.4434 110.4828 109.3361 109.519 102.3682 112.5706 112.3688 109.3813 110.9509 111.3439 102.2769 112.4827 110.0746 120.7737 123.7151 115.5054 111.6267 110.9083 108.5092 110.2506 110.0488 105.2908 111.0707 109.9418 110.1286 110.4601 110.4628 104.5911 108.4586 107.3662 107.3694 112.5115 112.3884 108.5014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 10 10 18 18 19 19 9 9 9 11 11 11 14 14 14 20 20 20 21 21 21 15 15 15 22 22 22 23 23 23 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 12 13 14 18 19 14 18 19 14 18 19 1 4 5 1 4 5 1 4 5 2 6 7 2 6 7 2 6 7 9 15 9 15 9 15 16 20 21 16 20 21 17 22 23 17 22 23 17 22 23 3 25 26 3 25 26 3 25 26 36.1033 155.7081 -87.9731 -45.7695 -171.9216 73.771 -161.0693 72.7786 -41.5288 75.206 -50.9461 -165.2535 -49.0667 74.2594 -170.7866 73.9563 -162.7176 -47.7636 -161.8075 -38.4814 76.4726 -147.3615 89.4552 -23.8892 86.482 -36.7013 -150.0457 -36.8312 -160.0146 86.6411 28.8087 -152.0315 154.2771 -26.5632 -92.3584 86.8014 14.4683 137.8383 -106.973 -164.6638 -41.2938 73.8949 -174.485 -51.9181 62.8155 61.7726 -175.6604 -60.9268 -53.9403 68.6267 -176.6397 -178.3555 -59.738 63.0976 59.3779 177.9954 -59.1691 -55.8493 62.7682 -174.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7306 LenP2D= 22848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.13D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00337 0.00365 0.00463 0.00491 0.00805 0.00862 0.02279 0.03172 0.03714 0.03842 0.04623 0.04870 0.05092 0.05181 0.05338 0.05713 0.05721 0.06030 0.07359 0.07889 0.08056 0.08549 0.09181 0.09373 0.09509 0.09834 0.11985 0.13063 0.13576 0.15823 0.15999 0.16695 0.18881 0.20081 0.21937 0.21974 0.22336 0.23121 0.24132 0.24563 0.24736 0.25037 0.25281 0.25514 0.26061 0.26758 0.27281 0.27777 0.28295 0.29141 0.29493 0.30182 0.31054 0.31552 0.31820 0.32086 0.32228 0.32431 0.32478 0.32536 0.32993 0.33035 0.34814 0.44248 0.47468 0.51303 0.52795 0.55939 0.56894 0.63554 0.95106 RFO step: Lambda=-3.48959373D-07. 1 2 3 0.00161231 0.00000181 0.00000000 0.00000134 0.00000026 0.00000026 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 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 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 3.50991 3.53859 3.56754 2.64641 2.68743 2.70115 2.63031 2.71102 1.91660 2.39374 2.94890 2.96758 2.99328 2.90010 2.08185 2.09574 2.86340 2.91570 2.09942 2.10209 2.89056 2.08587 2.08752 2.08143 2.08127 1.88913 1.98789 1.85540 1.85968 1.90193 1.91085 1.94820 1.98681 1.93119 1.86875 1.94227 1.85553 1.87255 1.89358 1.86835 1.94192 1.86269 1.95743 1.93582 1.85302 1.89126 2.01434 1.85922 1.87120 1.96515 2.10081 2.13458 2.04750 1.98689 1.88983 1.85741 1.94936 1.93879 1.83283 1.93236 1.91360 1.91785 1.92130 1.91866 1.85870 1.92151 1.83667 1.83768 1.96885 1.96645 1.92362 0.43800 2.53255 -1.67062 -0.76090 -2.96347 1.28444 -2.82903 1.25159 -0.78369 1.31888 -0.88369 -2.91898 -0.89892 1.22570 -2.97666 1.25054 -2.90802 -0.82720 -2.92005 -0.79542 1.28540 -3.02755 1.19559 -0.84359 1.09836 -0.96168 -3.00086 -1.00904 -3.06909 1.17492 0.69933 -2.46770 2.89606 -0.27097 -1.35365 1.76251 0.11218 2.29131 -2.02937 -3.00345 -0.82432 1.13818 -3.10140 -0.97817 1.05904 1.03483 -3.12512 -1.08791 -1.00512 1.11811 -3.12787 -3.13433 -1.08853 1.10329 1.03016 3.07595 -1.01541 -1.01206 1.03374 -3.05762 0.00004 -0.00005 0.00005 0.00016 0.00008 0.00012 0.00016 0.00004 0.00006 0.00011 0.00003 -0.00002 0.00002 -0.00005 -0.00002 -0.00002 0.00006 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00004 -0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00014 0.00008 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00005 -0.00002 -0.00003 -0.00002 0.00009 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00035 -0.00026 0.00020 -0.00008 0.00003 0.00025 -0.00012 -0.00008 -0.00003 0.00014 0.00012 0.00022 0.00002 0.00001 -0.00001 0.00014 0.00006 0.00000 -0.00005 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00013 -0.00017 0.00006 0.00036 0.00008 -0.00005 -0.00029 0.00009 0.00021 0.00030 -0.00020 -0.00016 -0.00027 -0.00015 0.00024 0.00000 -0.00006 0.00006 -0.00009 0.00019 0.00005 0.00003 -0.00002 -0.00011 -0.00012 0.00035 -0.00012 -0.00024 -0.00001 0.00001 0.00007 0.00001 -0.00009 0.00003 0.00010 -0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00014 0.00015 0.00013 -0.00011 -0.00014 -0.00013 0.00211 0.00216 0.00203 0.00044 0.00047 0.00050 0.00042 0.00044 0.00047 0.00075 0.00078 0.00081 0.00005 -0.00009 -0.00019 -0.00007 -0.00022 -0.00031 -0.00026 -0.00041 -0.00050 0.00028 0.00011 0.00026 0.00030 0.00012 0.00028 0.00041 0.00024 0.00039 -0.00269 -0.00279 -0.00250 -0.00260 -0.00301 -0.00311 0.00037 0.00038 0.00045 0.00046 0.00047 0.00054 0.00056 0.00054 0.00050 0.00055 0.00053 0.00049 0.00057 0.00055 0.00051 0.00020 0.00041 0.00003 0.00021 0.00042 0.00004 0.00025 0.00046 0.00008 0.00014 -0.00019 0.00009 0.00030 0.00007 0.00027 0.00026 -0.00014 0.00016 0.00015 0.00004 -0.00021 0.00000 -0.00006 -0.00005 -0.00003 0.00006 -0.00003 0.00007 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00039 0.00007 -0.00020 0.00031 -0.00012 -0.00018 0.00014 -0.00037 0.00024 -0.00029 0.00000 0.00023 0.00022 -0.00010 0.00014 -0.00012 0.00005 0.00006 -0.00002 -0.00004 -0.00015 0.00013 -0.00012 -0.00013 0.00027 -0.00009 0.00006 0.00002 0.00005 -0.00030 0.00027 -0.00014 0.00018 -0.00006 -0.00008 -0.00002 0.00003 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00012 -0.00012 0.00009 -0.00021 -0.00011 -0.00033 0.00008 0.00019 -0.00003 0.00010 0.00021 -0.00001 0.00046 0.00030 0.00039 0.00036 0.00019 0.00028 0.00014 -0.00002 0.00007 0.00070 0.00076 0.00084 0.00053 0.00059 0.00067 0.00071 0.00077 0.00085 0.00136 0.00117 0.00138 0.00119 0.00177 0.00158 -0.00254 -0.00292 -0.00299 -0.00234 -0.00272 -0.00280 -0.00084 -0.00088 -0.00083 -0.00036 -0.00040 -0.00036 -0.00032 -0.00036 -0.00031 -0.00011 -0.00014 -0.00006 -0.00005 -0.00007 0.00000 -0.00012 -0.00015 -0.00007 0.00011 -0.00054 -0.00017 0.00050 -0.00001 0.00030 0.00051 -0.00026 0.00008 0.00012 0.00018 -0.00009 0.00022 -0.00004 -0.00003 -0.00004 0.00021 0.00003 0.00007 -0.00007 0.00007 -0.00001 -0.00004 0.00001 0.00000 0.00052 -0.00011 -0.00014 0.00067 -0.00003 -0.00022 -0.00016 -0.00028 0.00045 0.00002 -0.00021 0.00007 -0.00005 -0.00024 0.00038 -0.00012 -0.00001 0.00012 -0.00011 0.00015 -0.00011 0.00016 -0.00014 -0.00024 0.00015 0.00027 -0.00006 -0.00021 0.00003 -0.00029 0.00034 -0.00013 0.00009 -0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00003 0.00012 0.00013 0.00011 -0.00009 -0.00016 -0.00007 0.00224 0.00203 0.00211 0.00023 0.00036 0.00017 0.00050 0.00063 0.00044 0.00086 0.00099 0.00080 0.00052 0.00020 0.00020 0.00029 -0.00003 -0.00004 -0.00012 -0.00043 -0.00044 0.00098 0.00087 0.00110 0.00083 0.00071 0.00095 0.00112 0.00101 0.00124 -0.00133 -0.00161 -0.00112 -0.00140 -0.00125 -0.00153 -0.00216 -0.00254 -0.00255 -0.00188 -0.00225 -0.00226 -0.00028 -0.00034 -0.00034 0.00019 0.00013 0.00013 0.00026 0.00019 0.00020 0.00009 0.00027 -0.00003 0.00016 0.00035 0.00005 0.00013 0.00031 0.00001 3.51002 3.53805 3.56737 2.64691 2.68742 2.70145 2.63082 2.71076 1.91669 2.39385 2.94908 2.96749 2.99351 2.90006 2.08182 2.09570 2.86361 2.91573 2.09949 2.10202 2.89064 2.08586 2.08748 2.08144 2.08127 1.88966 1.98778 1.85526 1.86035 1.90190 1.91063 1.94804 1.98653 1.93163 1.86877 1.94207 1.85560 1.87250 1.89334 1.86873 1.94180 1.86269 1.95755 1.93570 1.85317 1.89115 2.01450 1.85908 1.87096 1.96530 2.10108 2.13452 2.04729 1.98693 1.88954 1.85775 1.94922 1.93888 1.83279 1.93238 1.91355 1.91785 1.92127 1.91869 1.85872 1.92163 1.83679 1.83778 1.96876 1.96629 1.92355 0.44024 2.53459 -1.66850 -0.76067 -2.96311 1.28461 -2.82852 1.25222 -0.78325 1.31974 -0.88270 -2.91818 -0.89840 1.22590 -2.97646 1.25082 -2.90806 -0.82724 -2.92016 -0.79585 1.28496 -3.02657 1.19646 -0.84249 1.09919 -0.96097 -2.99992 -1.00792 -3.06808 1.17616 0.69800 -2.46931 2.89494 -0.27237 -1.35490 1.76098 0.11002 2.28878 -2.03192 -3.00533 -0.82657 1.13592 -3.10168 -0.97851 1.05870 1.03502 -3.12499 -1.08778 -1.00487 1.11830 -3.12767 -3.13424 -1.08826 1.10326 1.03032 3.07630 -1.01536 -1.01193 1.03405 -3.05761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000039 0.005724 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.830548e-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 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 12 13 17 12 12 13 13 10 24 14 11 12 13 14 18 19 15 16 20 21 17 22 23 25 26 1.8574 1.8725 1.8879 1.4004 1.4221 1.4294 1.3919 1.4346 1.0142 1.2667 1.5605 1.5704 1.584 1.5347 1.1017 1.109 1.5152 1.5429 1.111 1.1124 1.5296 1.1038 1.1047 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 10 8 8 8 11 11 12 10 10 10 14 14 18 1 1 1 4 4 5 2 2 2 6 6 7 9 9 11 14 14 14 16 16 20 15 15 15 17 17 22 3 3 3 16 16 25 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 11 12 13 12 13 13 14 18 19 18 19 19 4 5 10 5 10 10 6 7 10 7 10 10 11 15 15 16 20 21 20 21 21 17 22 23 22 23 23 16 25 26 25 26 26 108.2393 113.8975 106.3068 106.5518 108.9728 109.4838 111.6234 113.836 110.6489 107.0716 111.2841 106.314 107.289 108.4942 107.0486 111.2641 106.7244 112.1525 110.9141 106.1702 108.3609 115.4131 106.5254 107.2117 112.5946 120.3676 122.3023 117.3133 113.8406 108.2795 106.4217 111.6899 111.0845 105.0132 110.7162 109.6413 109.8848 110.0825 109.9309 106.4955 110.0944 105.2332 105.291 112.8065 112.6694 110.2152 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 24 24 24 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 10 10 18 18 19 19 9 9 9 11 11 11 14 14 14 20 20 20 21 21 21 15 15 15 22 22 22 23 23 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 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 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 12 13 14 18 19 14 18 19 14 18 19 1 4 5 1 4 5 1 4 5 2 6 7 2 6 7 2 6 7 9 15 9 15 9 15 16 20 21 16 20 21 17 22 23 17 22 23 17 22 23 3 25 26 3 25 26 3 25 25.0957 145.1046 -95.7194 -43.5961 -169.7942 73.5927 -162.0912 71.7107 -44.9024 75.5662 -50.6319 -167.245 -51.5045 70.2275 -170.5502 71.6505 -166.6174 -47.3952 -167.3063 -45.5743 73.648 -173.4659 68.5024 -48.334 62.9313 -55.1004 -171.9368 -57.814 -175.8457 67.3178 40.0686 -141.3887 165.932 -15.5253 -77.5584 100.9843 6.4274 131.2825 -116.2745 -172.0849 -47.2299 65.2131 -177.6973 -56.045 60.6784 59.2915 -179.0563 -62.3328 -57.5894 64.0629 -179.2137 -179.584 -62.3683 63.2139 59.0236 176.2392 -58.1785 -57.9868 59.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.4370127999999 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736085 0.000000 9.366257 9.170694 0.000000 2.578674 2.880782 10.175558 0.000000 2.567100 2.797253 9.313290 2.099314 0.000000 5.173168 2.568004 7.095282 4.146170 4.194145 0.000000 4.572941 2.585551 8.837867 2.946560 4.038773 2.096482 0.000000 2.791243 3.889625 7.913849 2.865890 3.538789 3.076540 2.480238 0.000000 4.651835 5.056668 5.297547 5.203541 5.029971 3.089444 4.018484 2.639711 0.000000 2.741980 2.772882 7.755256 2.429297 2.432761 2.433667 2.392631 1.400961 2.856208 0.000000 3.289912 3.503488 6.566768 3.723842 2.838274 2.792731 3.673771 2.477372 2.381058 1.533062 0.000000 1.780803 2.958063 9.079397 1.343223 1.351085 3.766708 3.203597 2.322479 4.285326 1.573230 2.546949 0.000000 4.136577 1.781641 8.076876 2.804242 3.142314 1.350398 1.342001 2.377084 3.486565 1.573058 2.571559 2.591035 0.000000 4.442951 4.511953 5.203410 4.977595 4.349795 2.862424 4.145598 2.940831 1.213317 2.563618 1.519927 3.906108 3.244654 0.000000 5.670764 5.275789 4.094973 6.219523 5.238033 3.649339 5.346822 4.434092 2.401584 3.870690 2.558994 5.101936 4.318620 1.505758 0.000000 6.762183 6.648047 2.693265 7.485418 6.673202 4.680180 6.337089 5.312954 2.792070 5.069958 3.887425 6.389116 5.501378 2.513956 1.533258 0.000000 8.064079 7.573297 1.791523 8.728456 7.713059 5.714277 7.564214 6.748092 4.284160 6.351496 5.071878 7.617235 6.647278 3.857593 2.519188 1.522237 0.000000 3.915858 3.128076 6.735782 3.997396 2.678329 2.873554 4.040397 3.409905 3.254519 2.181819 1.112980 2.897731 2.746650 2.186824 2.650842 4.158831 5.080610 0.000000 2.781134 4.315409 6.808890 3.963004 2.854522 3.899401 4.537896 2.870336 2.896340 2.180311 1.119871 2.638778 3.526396 2.130554 3.005114 4.212877 5.377681 1.764822 0.000000 5.598967 5.569846 4.423355 6.395194 5.095050 4.391778 5.999808 4.918158 3.205970 4.210435 2.711968 5.173619 4.854992 2.166271 1.110114 2.182088 2.788921 2.598174 2.818887 0.000000 6.197896 4.865910 4.404603 6.321230 5.328631 3.256888 5.202959 4.821036 3.029066 4.071450 2.918104 5.325512 4.126751 2.139036 1.114678 2.182935 2.725408 2.671183 3.612213 1.768479 0.000000 7.032544 6.674730 2.883546 7.543801 7.020140 4.416950 6.005689 5.177310 2.573682 5.121263 4.206090 6.575164 5.363581 2.709125 2.180970 1.113890 2.177929 4.593365 4.702657 3.103878 2.581109 0.000000 6.590459 7.231726 2.850517 7.670954 6.885068 5.347467 6.772390 5.361295 2.883735 5.298879 4.116525 6.515554 5.992486 2.795941 2.181312 1.111155 2.175897 4.571405 4.181010 2.531127 3.105777 1.760404 0.000000 3.538713 4.512598 7.103302 3.873760 4.340809 3.091159 2.944656 1.021007 1.816554 2.024694 2.582033 3.230819 2.832760 2.471926 3.955850 4.595910 6.078072 3.604875 3.017006 4.579387 4.437601 4.351825 4.600708 0.000000 8.106880 7.837834 2.369671 8.935978 7.695172 6.262745 8.102093 7.156126 4.848123 6.640906 5.226576 7.748773 7.069964 4.228078 2.802141 2.197580 1.105918 5.119343 5.360615 2.615418 3.075938 3.117112 2.569489 6.577892 0.000000 8.497573 7.353732 2.370024 8.852007 7.853319 5.499182 7.480646 7.029911 4.670639 6.520858 5.325421 7.827084 6.561589 4.186985 2.827256 2.196400 1.106364 5.176006 5.808738 3.214429 2.574152 2.546409 3.112654 6.409947 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97476 1.01020 1.10015 0.88431 1.80275 1.78302 1.80213 0.22685 0.22867 0.22677 0.92842 0.67495 0.92200 0.94234 0.50522 0.90469 0.74386 1.22398 0.97473 1.01017 1.10073 0.88220 1.79836 1.80119 1.78865 0.22709 0.22693 0.22793 0.87359 0.90931 0.74951 0.84140 0.89120 0.62361 0.74381 1.22406 0.97380 1.01184 1.08219 0.92144 1.79000 1.80254 1.79605 0.22836 0.22754 0.22793 0.76124 0.91878 0.83778 0.69424 0.95300 0.81634 1.13097 0.86125 1.03008 0.89682 1.19544 1.33480 1.40905 0.32988 0.41319 0.47109 1.13096 0.86127 1.02741 0.90244 1.41557 1.41469 1.11044 0.48887 0.46185 0.27986 1.13096 0.86128 1.02761 0.89866 1.18021 1.34980 1.41148 0.32867 0.43946 0.47460 1.13098 0.86124 1.03171 0.89453 1.36216 1.38431 1.18953 0.43793 0.44897 0.32449 1.13225 0.85950 0.93589 0.92050 1.16646 1.31808 0.98921 0.37629 0.48992 0.23258 1.13242 0.85924 0.96866 0.86104 1.33719 0.98171 1.09607 0.44502 0.34853 0.17302 1.17440 0.81393 0.74275 0.44083 0.89570 0.85017 0.79021 0.03605 0.03470 -0.01093 1.17417 0.81409 0.71622 0.70526 0.86192 0.93375 0.91807 0.06389 0.23526 0.18176 1.17467 0.81369 0.77663 0.60192 0.83919 0.83324 0.72566 0.11484 0.11328 0.10797 1.17465 0.81375 0.78281 0.54010 0.71281 0.92139 0.77202 0.10549 0.11527 0.12699 1.17462 0.81378 0.79639 0.32954 0.94686 0.64584 0.87516 0.00105 0.12936 -0.01098 1.17422 0.81415 0.72490 0.65809 0.87170 0.92320 0.90511 0.06864 0.21892 0.16400 1.17426 0.81427 0.72293 0.60461 0.83496 0.93956 0.89686 0.01438 0.20124 0.11858 1.17434 0.81415 0.72674 0.78634 0.78760 0.96449 0.88251 0.06662 0.28177 0.14627 0.50219 0.22351 0.49375 0.22502 0.50688 0.24562 0.50044 0.24545 0.50438 0.23883 0.50749 0.25649 0.44304 0.15777 0.51025 0.23429 0.50938 0.23108 -2.7246 1.1421 -3.6582 4.7021 -143.9057 -118.9110 -119.9531 1.4889 6.2150 -0.3246 -16.3158 8.6790 7.6368 1.4889 6.2150 -0.3246 123.7843 -42.7188 27.5369 1.7771 -35.7840 -23.5819 -5.1270 -19.1676 6.4409 5.2500 -8316.5189 -1305.3244 -627.6515 220.1512 235.1990 142.9359 -41.5985 139.9630 -41.5574 -1423.6608 -1303.5246 -325.6962 -11.7061 46.0984 31.7994 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 0 310.4370127999999 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146691 0.000000 9.748958 8.522390 0.000000 2.657283 3.583730 10.353864 0.000000 2.649732 3.043358 9.451656 2.264918 0.000000 5.254103 2.653368 6.863381 4.254575 4.363223 0.000000 4.687786 2.661921 9.082621 2.732215 3.868680 2.261054 0.000000 2.988384 4.146363 8.038153 2.937027 3.663844 2.866087 2.753341 0.000000 4.701422 5.033801 5.466103 5.310936 5.093643 3.062339 4.547804 2.650643 0.000000 2.833991 2.925937 7.894350 2.466934 2.466363 2.427355 2.478009 1.434611 2.952290 0.000000 3.336962 3.349192 6.759298 3.791352 2.823565 2.849193 3.811148 2.511381 2.434193 1.560490 0.000000 1.857364 3.340666 9.265677 1.400421 1.422128 3.828443 3.100317 2.406100 4.339060 1.570376 2.548462 0.000000 4.258297 1.872539 7.999268 2.893209 3.149030 1.429388 1.391901 2.421118 3.646416 1.583977 2.567682 2.609278 0.000000 4.518398 4.235061 5.369525 5.045406 4.349893 2.788265 4.425961 2.941395 1.266710 2.593439 1.534666 3.922510 3.239459 0.000000 5.812327 4.697033 4.214677 6.279627 5.237631 3.492928 5.469539 4.418849 2.439651 3.877640 2.604842 5.131175 4.187010 1.515245 0.000000 6.985936 6.053724 2.808560 7.567536 6.714015 4.408380 6.522675 5.324677 2.839667 5.106454 3.968139 6.461450 5.370923 2.562520 1.542923 0.000000 8.270367 6.802988 1.887861 8.777322 7.704394 5.458339 7.656423 6.744328 4.350577 6.359044 5.131103 7.657526 6.458046 3.898892 2.527856 1.529620 0.000000 3.931475 2.831651 6.864704 4.080628 2.624510 3.075998 4.081933 3.441838 3.324918 2.204831 1.101669 2.890785 2.734364 2.190044 2.668180 4.193063 5.087609 0.000000 2.758405 4.241429 7.144964 3.990832 2.859681 3.911004 4.620549 2.854107 2.830042 2.163596 1.109018 2.615875 3.503010 2.131030 3.154451 4.407047 5.577288 1.780392 0.000000 5.777009 4.996304 4.555166 6.509972 5.122001 4.310722 6.098453 4.958255 3.194411 4.250397 2.759102 5.247552 4.745996 2.141543 1.110966 2.209499 2.797714 2.593905 3.020215 0.000000 6.199871 4.036495 4.542371 6.220841 5.177112 3.053023 5.120007 4.669018 3.095071 3.935174 2.863313 5.199431 3.833358 2.118104 1.112379 2.202922 2.775526 2.615144 3.664301 1.764054 0.000000 7.234347 6.084975 2.977510 7.576010 7.029811 4.059482 6.205854 5.156690 2.706979 5.131451 4.276918 6.610605 5.211551 2.788325 2.178047 1.103797 2.172003 4.619968 4.857349 3.113819 2.563052 0.000000 6.901668 6.774403 2.965924 7.840763 7.008694 5.092709 7.058549 5.449426 2.849125 5.401744 4.228254 6.672836 5.936579 2.827786 2.181824 1.104670 2.170725 4.621992 4.412805 2.564040 3.112795 1.769491 0.000000 3.605760 4.615480 7.178234 3.923598 4.343020 2.858992 3.414754 1.014223 1.742340 1.999389 2.481670 3.223398 2.894695 2.360956 3.836457 4.531397 6.006867 3.512103 2.829754 4.474010 4.234196 4.314563 4.580510 0.000000 8.345298 7.115339 2.422789 9.049875 7.738295 6.094091 8.209661 7.194239 4.872791 6.690011 5.308182 7.841663 6.928394 4.259179 2.831297 2.204324 1.101446 5.153532 5.598071 2.649959 3.169361 3.108242 2.544402 6.506777 0.000000 8.635604 6.460672 2.423569 8.825704 7.769506 5.249466 7.480917 6.975076 4.790543 6.477031 5.356620 7.796898 6.313632 4.238030 2.836030 2.202571 1.101362 5.163442 5.970057 3.205110 2.630971 2.537699 3.105912 6.321273 1.806805 0.000000 0.5730143 0.1457201 0.1323957 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7261 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.19D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 197 197 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2238.68156485197 -2238.40686511368 0.274699738289 -2238.94278388901 -0.535918775333 -2238.95320070799 -0.010416818971 -2239.01393050989 -0.060729801904 -2239.02020993592 -0.006279426032 -2239.02090576183 -0.000695825909 -2239.02095917858 -0.000053416753 -2239.02096112204 -0.000001943458 -2239.02115659217 -0.000195470131 -2239.02115690721 -0.000000315039 -2239.02115682776 0.000000079452 -2239.02115715114 -0.000000323379 -2239.02115718290 -0.000000031756 -2239.02115718433 -0.000000001438 -2239.02115718435 -0.000000000019 -2239.02115718435 0.000000000005 -2239.02115718 17 2.232877980717e+03 -8.869224166206e+03 2.615187420273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07194426e+00 4.49326184e-01 -1.43923950e+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 17 17 17 9 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004712816 0.033516238 0.006681198 0.010943336 -0.026592625 -0.030852928 -0.032407676 0.004926658 0.017224280 0.046115520 -0.022731867 0.033382536 -0.012961136 0.010277808 -0.061874106 -0.062674112 -0.017200008 -0.008554703 0.039512683 -0.016007794 0.038888549 -0.013952790 0.012871468 0.036248644 -0.007443991 0.000175165 0.074930915 0.004076825 0.001254988 -0.001114593 0.003471282 0.004054615 -0.020473052 -0.030545850 -0.005403544 0.015744525 0.014329217 0.033674949 -0.011092041 0.008369145 -0.001512700 -0.069580426 -0.010423257 -0.000667039 -0.002005817 0.002404771 -0.001225936 0.007602309 0.018944213 -0.005034425 -0.017385663 -0.001629626 0.000845249 0.004810739 0.000953119 -0.005500281 0.003649939 0.003925638 -0.000406501 0.000702493 0.002772298 0.001517558 0.001383064 -0.000749640 0.001465974 -0.005784535 -0.000765400 -0.002037441 -0.003412663 0.010089160 -0.001576829 -0.012005786 0.001267205 -0.000722861 0.001764213 0.001666251 0.002039181 0.001122910 0.074930915 0.021632926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2239.06119596809 -2239.06122537384 -0.000029405749 -2239.06122501112 0.000000362718 -2239.06122558489 -0.000000573776 -2239.06122562026 -0.000000035365 -2239.06122563637 -0.000000016110 -2239.06122563654 -0.000000000175 -2239.06122563654 -0.000000000001 -2239.06122563656 -0.000000000016 -2239.06122564 9 2.231471288444e+03 -8.791430781248e+03 2.577077998112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.745179 -100.741770 -100.695642 -24.331047 -24.329391 -24.328962 -24.328640 -18.817973 -18.800823 -10.154785 -10.154456 -10.058980 -10.051786 -9.973301 -9.970783 -9.955784 -9.934016 -9.224149 -9.220640 -9.174327 -7.050464 -7.047193 -7.035985 -7.035699 -7.032536 -7.031891 -7.000184 -6.986401 -6.986222 -1.196080 -1.191116 -1.138744 -1.136109 -1.018910 -0.985719 -0.827186 -0.816989 -0.792089 -0.776123 -0.748058 -0.706619 -0.657009 -0.652535 -0.595250 -0.575121 -0.551025 -0.547639 -0.532083 -0.521295 -0.508806 -0.492813 -0.483134 -0.476816 -0.471653 -0.459911 -0.444135 -0.424837 -0.414642 -0.401043 -0.398912 -0.397586 -0.396241 -0.395021 -0.380433 -0.375893 -0.369796 -0.365926 -0.358065 -0.353804 -0.343297 -0.334416 -0.328987 -0.314687 -0.311221 -0.308347 -0.306032 -0.269972 -0.264135 -0.260751 -0.259910 -0.121168 -0.084562 -0.081153 -0.040163 -0.016197 -0.009192 0.013612 0.022529 0.049920 0.056219 0.077495 0.089679 0.097526 0.104499 0.109444 0.118184 0.127600 0.135834 0.148006 0.154244 0.163725 0.172120 0.176881 0.190616 0.205034 0.228426 0.238243 0.249036 0.252931 0.254478 0.265260 0.289977 0.297922 0.303599 0.309759 0.329270 0.336643 0.347322 0.371552 0.380157 0.391506 0.400322 0.409214 0.415343 0.434659 0.455080 0.476631 0.481148 0.491095 0.540245 0.566326 0.584985 0.586748 0.608992 0.635980 0.645515 0.661570 0.683009 0.689118 0.691473 0.707097 0.714532 0.734645 0.758174 0.771557 0.800599 0.824128 0.837206 0.845584 0.849732 0.854769 0.885436 0.903127 0.914282 0.929869 0.947812 0.963922 0.987492 0.988503 1.006582 1.015857 1.026457 1.036670 1.058723 1.060433 1.065198 1.088825 1.099924 1.110224 1.127833 1.158400 1.166868 1.191869 1.193928 1.219583 1.356437 1.404362 1.635896 1.717081 1.810592 1.870025 1.972911 2.006122 5.855737 5.856948 5.870745 5.873951 5.885335 5.892499 5.896232 5.899086 5.917653 8.629927 8.680434 8.715441 22.260014 22.369850 22.405338 22.489834 22.506475 22.579890 22.606458 22.630306 41.489770 41.526967 52.895446 52.919021 52.959834 52.976075 217.515151 217.558868 217.606154 137.016815 137.016852 137.017108 37.166888 37.166199 37.166831 37.166353 29.116425 29.116380 15.963679 15.963472 15.959743 15.956497 15.958211 15.953863 15.955357 15.957416 21.397937 21.398076 21.398324 20.478342 20.478130 20.497511 20.497821 20.497477 20.498508 20.479606 20.497502 20.497768 3.382623 3.453523 3.864205 3.894583 2.541752 2.566790 2.601554 2.878847 1.931749 2.124650 2.069914 1.969921 1.988583 2.727086 2.614452 1.645697 2.024484 1.912282 2.525187 2.566296 2.188631 2.197045 1.979265 1.537127 1.588755 1.623761 1.427080 1.793632 1.930205 2.207889 2.948620 2.305872 2.830635 2.827800 3.282144 3.334196 2.114241 2.003982 2.592229 2.627129 1.725566 1.188540 2.252625 2.510317 2.545402 2.500000 2.546482 2.533843 2.396822 2.308850 2.367689 2.067152 3.081152 3.125971 2.449540 3.124935 2.971678 3.249289 3.348249 1.618024 1.225964 1.546010 1.379116 1.852732 1.918319 1.957273 1.973697 1.825028 1.556314 1.903277 1.855380 1.861938 1.384295 1.455782 1.846207 1.728069 2.073182 1.731659 1.774127 1.243913 1.929047 1.509545 1.629842 2.115336 1.996988 2.044093 1.955020 1.907388 1.940923 1.884469 2.387725 2.120300 2.168202 2.064606 1.915743 2.571657 2.717380 2.315401 2.074622 2.286492 2.885657 3.134690 2.677727 2.391289 2.964055 2.807315 2.906168 3.136848 3.030498 3.110991 2.972403 3.097001 3.008361 3.057199 2.786044 2.975783 3.093645 3.066817 3.217560 3.054372 2.912946 3.024657 3.089793 3.190534 3.114535 3.252934 3.253705 3.212299 3.518878 3.435932 3.323204 2.863683 3.218885 2.841351 3.229148 3.397086 2.856934 3.035697 3.234391 3.060562 3.237436 3.168397 3.055958 3.358389 2.884992 3.412541 3.007133 2.859241 5.225638 5.327998 6.288880 6.362557 6.460219 6.442524 16.516356 16.514894 16.528987 16.540856 16.514745 16.555100 16.520671 16.530230 16.564897 34.796054 34.777188 34.822338 57.403344 57.394128 57.408294 57.407932 57.392869 57.394609 57.387572 57.377475 105.843632 105.845125 135.439788 135.436166 135.435530 135.434936 561.750878 561.747897 561.851527 2.231471288444D+03 PT2869S 2018-04-23T04:24:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl F F F F O O C C C C C C C C H H H H H H H H H 0.114931 0.105563 -0.010930 -0.072564 -0.093357 -0.102727 -0.065853 -0.420692 -0.202891 0.232192 -0.604395 -0.101094 -0.065271 0.298383 -0.522922 -0.321666 -0.630845 0.274305 0.281229 0.247504 0.254105 0.256793 0.236020 0.399197 0.255454 0.259530 0.00000 -24.32896 -24.32864 -18.81797 -18.80082 -10.15479 -10.15446 -10.05898 -10.05179 -9.97330 -9.97078 -9.95578 -9.93402 -9.22415 -9.22064 -9.17433 -7.05046 -7.04719 -7.03598 -7.03570 -7.03254 -7.03189 -7.00018 -6.98640 -6.98622 -1.19608 -1.19112 -1.13874 -1.13611 -1.01891 -0.98572 -0.82719 -0.81699 -0.79209 -0.77612 -0.74806 -0.70662 -0.65701 -0.65254 -0.59525 -0.57512 -0.55103 -0.54764 -0.53208 -0.52130 -0.50881 -0.49281 -0.48313 -0.47682 -0.47165 -0.45991 -0.44413 -0.42484 -0.41464 -0.40104 -0.39891 -0.39759 -0.39624 -0.39502 -0.38043 -0.37589 -0.36980 -0.36593 -0.35807 -0.35380 -0.34330 -0.33442 -0.32899 -0.31469 -0.31122 -0.30835 -0.30603 -0.26997 -0.26413 -0.26075 -0.25991 -0.12117 -0.08456 -0.08115 -0.04016 -0.01620 -0.00919 0.01361 0.02253 0.04992 0.05622 0.07750 0.08968 0.09753 0.10450 0.10944 0.11818 0.12760 0.13583 0.14801 0.15424 0.16373 0.17212 0.17688 0.19062 0.20503 0.22843 0.23824 0.24904 0.25293 0.25448 0.26526 0.28998 0.29792 0.30360 0.30976 0.32927 0.33664 0.34732 0.37155 0.38016 0.39151 0.40032 0.40921 0.41534 0.43466 0.45508 0.47663 0.48115 0.49110 0.54025 0.56633 0.58498 0.58675 0.60899 0.63598 0.64552 0.66157 0.68301 0.68912 0.69147 0.70710 0.71453 0.73464 0.75817 0.77156 0.80060 0.82413 0.83721 0.84558 0.84973 0.85477 0.88544 0.90313 0.91428 0.92987 0.94781 0.96392 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22396 0.97495 1.01060 1.10294 0.88971 1.80237 1.78189 1.80237 0.22709 0.22913 0.22700 0.92095 0.65568 0.92226 0.94783 0.52883 0.92692 0.74388 1.22396 0.97500 1.01049 1.10228 0.89343 1.80270 1.79957 1.78438 0.22710 0.22744 0.22882 0.92471 0.88396 0.68806 0.95690 0.89879 0.58478 0.74383 1.22404 0.97407 1.01204 1.08299 0.92728 1.78755 1.80294 1.79690 0.22894 0.22779 0.22821 0.72506 0.92061 0.84415 0.68888 0.97912 0.86178 1.13104 0.86120 1.03389 0.90968 1.20158 1.32083 1.38284 0.36111 0.42220 0.47059 1.13104 0.86123 1.03081 0.91504 1.41348 1.40925 1.08169 0.49363 0.47694 0.30999 1.13104 0.86124 1.03021 0.91501 1.14836 1.38659 1.36910 0.35759 0.47662 0.46414 1.13105 0.86119 1.03500 0.90790 1.26429 1.35097 1.29008 0.40213 0.44008 0.40174 1.13233 0.85941 0.94367 0.92705 1.16155 1.30676 0.97884 0.35456 0.48551 0.25200 1.13252 0.85916 0.97197 0.88795 1.32606 0.98659 1.06105 0.44851 0.36083 0.19767 1.17448 0.81396 0.74261 0.47394 0.88233 0.83883 0.78441 0.03102 0.01210 0.01112 1.17418 0.81410 0.71742 0.70743 0.84921 0.93582 0.92059 0.06350 0.23312 0.18526 1.17491 0.81365 0.77299 0.66023 0.81859 0.78762 0.69446 0.09350 0.11736 0.09579 1.17495 0.81366 0.78343 0.58084 0.66334 0.88338 0.74411 0.08790 0.09584 0.11829 1.17472 0.81376 0.79736 0.36737 0.93388 0.63369 0.85070 0.01374 0.13891 -0.02142 1.17424 0.81415 0.72571 0.66385 0.86448 0.92212 0.90334 0.07058 0.20830 0.16686 1.17426 0.81428 0.72543 0.60230 0.82672 0.94791 0.89831 0.01388 0.19649 0.11131 1.17445 0.81412 0.72916 0.79156 0.74734 0.96861 0.86915 0.07835 0.26546 0.15830 0.50512 0.21582 0.49730 0.21658 0.50520 0.24673 0.50098 0.24074 0.50791 0.23766 0.50886 0.25122 0.44879 0.16352 0.51118 0.23210 0.51074 0.22840 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 Cl Cl Cl F F F F O O C C C C C C C C H H H H H H H H H 0.081647 0.043758 -0.056168 -0.094950 -0.123101 -0.139895 -0.084430 -0.401681 -0.232314 0.235190 -0.600633 -0.029102 0.054253 0.297282 -0.513629 -0.310892 -0.596498 0.279061 0.286117 0.248076 0.258281 0.254429 0.239920 0.387699 0.256724 0.260856 0.00000 -8.64408318e-01 5.99892633e-01 -1.55502372e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1971 1.5248 -3.9525 4.7722 -146.9710 -118.7883 -121.4538 1.2630 6.5710 -0.9434 -17.9000 10.2828 7.6172 1.2630 6.5710 -0.9434 164.1335 -30.6307 31.4990 9.3101 -21.4023 -17.4666 -0.2509 -17.4847 7.6135 5.5228 -8482.0804 -1342.4049 -692.1604 32.8622 185.5687 11.8828 -76.6204 102.4042 -77.9035 -1427.0430 -1321.2050 -341.9327 -28.8188 37.5145 -11.0382 0 -2239.0612256 3.801E-9 5.514E-5 -13.3082011,7.6449772,5.663224,0.9390013,4.885398,-0.7014125 C01 [X(C8H9Cl3F4O2)] -0.8644083 0.5998926 -1.5550237 @ 0.000010135 0.000024629 0.000042711 0.000022118 0.000013021 0.000054260 -0.000042592 0.000004475 0.000017235 0.000149807 -0.000051632 0.000060138 -0.000008190 -0.000059155 -0.000076241 -0.000108028 -0.000027831 0.000062363 0.000090611 -0.000115679 0.000087143 -0.000016079 0.000087655 -0.000054885 0.000018954 0.000042993 0.000101148 -0.000001966 -0.000032366 0.000047710 -0.000021018 0.000010678 -0.000098797 -0.000143439 0.000044672 -0.000000891 0.000031072 0.000107116 -0.000213847 0.000095369 -0.000010410 -0.000041428 -0.000016079 -0.000046282 -0.000024077 -0.000010594 0.000005099 0.000011691 0.000016950 -0.000003923 -0.000030075 -0.000038631 0.000020260 0.000015561 0.000001031 -0.000021216 -0.000006886 0.000001606 0.000012311 -0.000005478 -0.000005757 0.000012163 -0.000010706 0.000001384 0.000005634 -0.000009809 0.000001051 -0.000004873 -0.000012078 -0.000039949 -0.000015064 0.000082016 0.000004557 -0.000004520 -0.000001340 0.000007678 0.000002246 0.000004563 310.4370127999999 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000294318 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H9Cl3F4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.4370127999999 0 1 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13931.inp" -scrdir="/scratch/" chk=000294318-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294318 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 35 35 35 19 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000354 0.000092 0.051864 0.015683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.846281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.8202560723 212 480 212 80 80 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 26 26 26 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 0 310.4370127999999 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146691 0.000000 9.748958 8.522391 0.000000 2.657283 3.583729 10.353864 0.000000 2.649733 3.043358 9.451656 2.264919 0.000000 5.254102 2.653368 6.863381 4.254575 4.363223 0.000000 4.687785 2.661921 9.082621 2.732215 3.868680 2.261053 0.000000 2.988385 4.146363 8.038153 2.937027 3.663845 2.866087 2.753341 0.000000 4.701421 5.033802 5.466104 5.310937 5.093643 3.062339 4.547804 2.650643 0.000000 2.833991 2.925938 7.894350 2.466934 2.466363 2.427355 2.478008 1.434611 2.952290 0.000000 3.336962 3.349192 6.759298 3.791352 2.823565 2.849193 3.811148 2.511381 2.434192 1.560490 0.000000 1.857364 3.340666 9.265678 1.400420 1.422129 3.828442 3.100316 2.406100 4.339060 1.570376 2.548462 0.000000 4.258296 1.872539 7.999268 2.893209 3.149030 1.429387 1.391900 2.421119 3.646416 1.583977 2.567682 2.609277 0.000000 4.518398 4.235062 5.369526 5.045406 4.349893 2.788265 4.425961 2.941395 1.266710 2.593439 1.534665 3.922510 3.239459 0.000000 5.812327 4.697033 4.214677 6.279627 5.237631 3.492928 5.469539 4.418849 2.439651 3.877640 2.604842 5.131175 4.187010 1.515245 0.000000 6.985936 6.053725 2.808560 7.567537 6.714015 4.408381 6.522675 5.324678 2.839667 5.106455 3.968139 6.461451 5.370923 2.562520 1.542923 0.000000 8.270367 6.802988 1.887862 8.777321 7.704393 5.458339 7.656423 6.744328 4.350577 6.359044 5.131103 7.657525 6.458046 3.898892 2.527856 1.529620 0.000000 3.931475 2.831651 6.864705 4.080628 2.624510 3.075998 4.081933 3.441838 3.324917 2.204831 1.101668 2.890785 2.734364 2.190043 2.668180 4.193063 5.087609 0.000000 2.758405 4.241430 7.144965 3.990833 2.859682 3.911004 4.620549 2.854107 2.830041 2.163596 1.109018 2.615876 3.503010 2.131030 3.154451 4.407047 5.577288 1.780392 0.000000 5.777010 4.996305 4.555166 6.509973 5.122001 4.310722 6.098453 4.958256 3.194411 4.250397 2.759102 5.247553 4.745996 2.141544 1.110966 2.209499 2.797713 2.593906 3.020216 0.000000 6.199872 4.036495 4.542371 6.220841 5.177112 3.053023 5.120007 4.669018 3.095071 3.935175 2.863313 5.199431 3.833358 2.118104 1.112379 2.202922 2.775525 2.615144 3.664301 1.764054 0.000000 7.234347 6.084976 2.977510 7.576010 7.029812 4.059482 6.205854 5.156690 2.706979 5.131451 4.276918 6.610605 5.211551 2.788326 2.178048 1.103797 2.172004 4.619968 4.857349 3.113819 2.563052 0.000000 6.901668 6.774403 2.965925 7.840763 7.008694 5.092709 7.058549 5.449425 2.849124 5.401743 4.228253 6.672835 5.936579 2.827785 2.181824 1.104670 2.170725 4.621992 4.412804 2.564040 3.112795 1.769491 0.000000 3.605761 4.615480 7.178234 3.923598 4.343021 2.858992 3.414754 1.014223 1.742340 1.999389 2.481670 3.223398 2.894696 2.360957 3.836457 4.531397 6.006867 3.512103 2.829754 4.474010 4.234196 4.314563 4.580509 0.000000 8.345298 7.115339 2.422789 9.049875 7.738295 6.094091 8.209661 7.194239 4.872791 6.690011 5.308182 7.841664 6.928394 4.259179 2.831297 2.204323 1.101446 5.153533 5.598071 2.649959 3.169361 3.108242 2.544402 6.506776 0.000000 8.635603 6.460672 2.423570 8.825703 7.769505 5.249465 7.480916 6.975075 4.790542 6.477030 5.356620 7.796898 6.313632 4.238029 2.836030 2.202570 1.101361 5.163442 5.970057 3.205109 2.630970 2.537699 3.105913 6.321272 1.806805 0.000000 C8H9Cl3F4O2 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 0 310.4370127999999 AuxInfo=1/0/N:16,15,17,11,14,10,12,13,3,1,2,4,5,6,7,9,8/E:(7,8)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:26ClClClFFFFOO1CCCCC3CCCHHHHHHHHH/rB:;;;;;;;;s8;s10;s1s4s5s10;s2s6s7s10;s9s11;s14;s15;s3s16;s11;s11;s15;s15;s16;s16;s8;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5730143 0.1457201 0.1323957 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= 8778 NPrTT= 43159 LenC2= 7261 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.19D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2238.69537588318 -2237.56781704369 1.127558839486 -2238.52471852312 -0.956901479432 -2239.02674429876 -0.502025775637 -2239.05006595128 -0.023321652524 -2239.05787890447 -0.007812953182 -2239.06010385860 -0.002224954136 -2239.06087546298 -0.000771604376 -2239.06102567483 -0.000150211855 -2239.06105217066 -0.000026495829 -2239.06116746673 -0.000115296067 -2239.06116716664 0.000000300086 -2239.06116802092 -0.000000854272 -2239.06116812865 -0.000000107737 -2239.06116815845 -0.000000029802 -2239.06116816066 -0.000000002207 -2239.06116816076 -0.000000000103 -2239.06116816086 -0.000000000095 -2239.06116816 18 2.231471638094e+03 -8.791431085501e+03 2.577078023174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734057. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.30D-14 1.23D-09 XBig12= 1.32D+02 4.33D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.30D-14 1.23D-09 XBig12= 4.99D+01 8.88D-01. 78 vectors produced by pass 2 Test12= 1.30D-14 1.23D-09 XBig12= 2.64D-01 6.93D-02. 78 vectors produced by pass 3 Test12= 1.30D-14 1.23D-09 XBig12= 3.80D-04 2.80D-03. 67 vectors produced by pass 4 Test12= 1.30D-14 1.23D-09 XBig12= 1.69D-07 4.06D-05. 12 vectors produced by pass 5 Test12= 1.30D-14 1.23D-09 XBig12= 2.06D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.23D-09 XBig12= 3.45D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.108 1.272 111.677 4.420 -12.312 106.142 200.811 -3.826 194.461 12.216 -38.580 217.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1483.400S 2018-04-23T04:31:04.000+02:00 -100.74518 -100.74177 -100.69564 -24.33103 -24.32940 -24.32895 -24.32864 -18.81797 -18.80083 -10.15477 -10.15445 -10.05898 -10.05178 -9.97330 -9.97078 -9.95578 -9.93401 -9.22415 -9.22064 -9.17433 -7.05046 -7.04719 -7.03598 -7.03570 -7.03254 -7.03189 -7.00019 -6.98640 -6.98622 -1.19608 -1.19112 -1.13874 -1.13611 -1.01891 -0.98572 -0.82718 -0.81699 -0.79209 -0.77612 -0.74806 -0.70662 -0.65701 -0.65254 -0.59525 -0.57512 -0.55102 -0.54764 -0.53208 -0.52129 -0.50880 -0.49281 -0.48313 -0.47682 -0.47165 -0.45991 -0.44413 -0.42484 -0.41464 -0.40104 -0.39891 -0.39759 -0.39624 -0.39502 -0.38043 -0.37589 -0.36980 -0.36593 -0.35806 -0.35381 -0.34330 -0.33442 -0.32899 -0.31468 -0.31122 -0.30835 -0.30604 -0.26998 -0.26413 -0.26075 -0.25991 -0.12117 -0.08456 -0.08115 -0.04016 -0.01619 -0.00918 0.01361 0.02253 0.04992 0.05622 0.07750 0.08968 0.09753 0.10450 0.10945 0.11819 0.12760 0.13584 0.14801 0.15425 0.16373 0.17212 0.17688 0.19062 0.20504 0.22845 0.23825 0.24905 0.25295 0.25450 0.26527 0.28999 0.29794 0.30364 0.30988 0.32930 0.33665 0.34735 0.37157 0.38016 0.39152 0.40032 0.40921 0.41536 0.43469 0.45510 0.47667 0.48122 0.49112 0.54026 0.56635 0.58498 0.58676 0.60903 0.63598 0.64552 0.66157 0.68309 0.68913 0.69146 0.70708 0.71456 0.73466 0.75817 0.77156 0.80059 0.82413 0.83719 0.84559 0.84974 0.85477 0.88545 0.90315 0.91427 0.92988 0.94782 0.96392 0.98750 0.98851 1.00659 1.01587 1.02645 1.03669 1.05872 1.06046 1.06520 1.08883 1.09995 1.11022 1.12786 1.15840 1.16689 1.19191 1.19393 1.21959 1.35646 1.40435 1.63589 1.71710 1.81060 1.87003 1.97294 2.00616 5.85578 5.85699 5.87075 5.87396 5.88536 5.89250 5.89618 5.89912 5.91766 8.62994 8.68044 8.71545 22.26002 22.36986 22.40534 22.48984 22.50648 22.57989 22.60646 22.63031 41.48977 41.52696 52.89545 52.91903 52.95983 52.97608 217.51515 217.55887 217.60615 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 Cl Cl Cl F F F F O O C C C C C C C C H H H H H H H H H 0.081668 0.043659 -0.056169 -0.095032 -0.123160 -0.139929 -0.084478 -0.401757 -0.232346 0.235368 -0.600551 -0.028839 0.054205 0.297311 -0.513681 -0.310841 -0.596495 0.279022 0.286074 0.248075 0.258299 0.254421 0.239907 0.387708 0.256716 0.260846 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 Cl Cl Cl F F F F O O C C C C C C C C 0.081668 0.043659 -0.056169 -0.095032 -0.123160 -0.139929 -0.084478 -0.014050 -0.232346 0.235368 -0.035455 -0.028839 0.054205 0.297311 -0.007307 0.183487 -0.078933 0.00000 8.12800974e-01 -2.59541103e-01 -1.67232255e+00 1.47107627e+02 1.27225764e+00 1.11677329e+02 4.42022805e+00 -1.23122973e+01 1.06141504e+02 -13.6892 -4.9872 -0.0020 -0.0007 0.0007 4.7671 15.4795 34.8986 39.3626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2571 34.8490 39.2791 44.2135 69.3844 72.0949 88.6726 119.7754 130.8517 146.8195 186.2666 199.5932 222.3891 244.2839 267.6940 274.6931 295.4623 297.8707 330.0164 342.2117 372.7429 379.1079 390.4771 398.3329 451.3493 469.5327 530.1234 561.9121 621.0106 656.3067 687.5883 693.4773 737.9799 768.7982 812.9181 843.0102 866.9613 882.9964 956.3171 989.0476 1000.0631 1019.9881 1030.8179 1042.7462 1070.7888 1080.9428 1098.7624 1117.1783 1131.7353 1141.0682 1239.2476 1246.0831 1263.7160 1286.9328 1307.8095 1332.5112 1369.0097 1417.9577 1423.3686 1434.4638 1457.5533 1475.3479 1611.0826 2954.1732 2995.6350 2998.4003 3025.5421 3044.9022 3084.6022 3090.9416 3126.9120 3137.0459 15.0079 7.6625 2.4167 15.4300 3.6867 11.2577 9.7004 13.0353 2.3698 11.7418 11.7503 10.8982 5.9947 7.3148 15.2656 7.5489 6.8805 9.7344 8.6265 8.7729 22.0303 18.9327 9.9048 4.9263 2.3541 8.2936 9.1086 9.9137 5.0449 3.5934 5.1706 1.2221 1.6298 2.6935 1.8299 6.8328 2.8094 3.4430 6.7983 3.5561 3.9797 3.8454 5.9330 2.2829 2.6013 4.4675 1.9183 3.4178 5.1770 2.1185 1.3312 1.2493 1.2760 1.0954 1.3021 1.5788 1.7676 1.2709 1.1033 1.1492 1.0938 1.0880 6.0769 1.0609 1.0695 1.0918 1.0612 1.0564 1.1036 1.0949 1.1109 1.0690 0.0021 0.0055 0.0022 0.0178 0.0105 0.0345 0.0449 0.1102 0.0239 0.1491 0.2402 0.2558 0.1747 0.2572 0.6445 0.3356 0.3539 0.5089 0.5536 0.6053 1.8034 1.6032 0.8898 0.4605 0.2826 1.0773 1.5082 1.8443 1.1463 0.9119 1.4403 0.3463 0.5230 0.9380 0.7125 2.8610 1.2441 1.5816 3.6632 2.0495 2.3451 2.3571 3.7144 1.4625 1.7573 3.0756 1.3645 2.5133 3.9067 1.6252 1.2045 1.1429 1.2006 1.0689 1.3122 1.6516 1.9518 1.5056 1.3170 1.3932 1.3692 1.3953 9.2933 5.4551 5.6549 5.7834 5.7234 5.7705 6.1867 6.1632 6.3997 6.1982 0.8009 0.6614 2.6229 1.1234 2.3787 1.0016 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