Gaussian 09 GINC-KIMIK2020 CBGUSER 000224570 EM64L-G09RevD.01 2-Dec-2017 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 247.6122999999999 0 1 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14101.inp" -scrdir="/scratch/" chk=000224570.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 000224570 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 16 16 17 17 18 11 15 29 6 6 8 9 7 11 12 10 10 19 13 20 14 21 22 16 17 23 15 24 15 25 18 26 18 27 28 1.7275 1.3684 0.9907 1.2154 1.4856 1.4033 1.4124 1.4722 1.4041 1.4032 1.494 1.3343 1.097 1.3948 1.0945 1.3881 1.0965 1.0929 1.3945 1.3981 1.091 1.4042 1.0849 1.4077 1.0881 1.3989 1.0899 1.3991 1.09 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 8 7 7 11 3 3 4 5 5 10 4 4 13 4 4 14 6 6 7 1 1 5 5 5 17 8 8 15 9 9 15 2 2 13 11 11 18 12 12 18 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 8 9 9 11 12 12 4 10 10 10 19 19 13 20 20 14 21 21 7 22 22 5 16 16 17 23 23 15 24 24 15 25 25 13 14 14 18 26 26 18 27 27 17 28 28 112.5157 122.6118 117.6813 119.7034 119.9068 121.8031 118.287 121.9164 120.0791 117.9978 123.1293 114.6788 122.1872 120.6408 120.3433 119.0159 120.8502 118.7616 120.3882 123.2852 113.7184 122.9566 118.7464 119.105 122.146 120.2194 119.5192 120.2605 118.304 120.5195 121.1765 118.1174 122.0816 119.8009 122.4265 115.1914 122.3822 118.6848 120.554 120.7612 120.4465 119.6919 119.8615 120.2154 119.72 120.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 29 29 8 8 9 9 6 6 9 9 6 6 8 8 11 11 12 12 7 7 12 12 7 7 11 11 3 3 4 4 5 5 19 19 4 4 20 20 4 4 21 21 1 1 5 5 5 5 23 23 8 8 24 24 9 9 25 25 11 11 26 26 12 12 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 3 10 3 10 13 20 13 20 14 21 14 21 10 19 10 19 1 16 1 16 17 23 17 23 7 22 7 22 6 22 6 22 15 24 15 24 15 25 15 25 18 26 18 26 18 27 18 27 2 14 2 14 2 13 2 13 17 28 17 28 16 28 16 28 -0.0091 179.9452 172.0239 -7.0289 -7.2932 173.654 -179.7323 0.2042 -0.4286 179.5079 179.8879 -0.0739 0.5502 -179.4116 -123.3677 55.8568 57.2836 -123.4919 1.343 -179.251 -179.2857 0.1203 179.0483 -0.6116 -0.3105 -179.9704 117.2547 -60.5104 -63.6744 118.5605 -178.9561 -1.3948 1.8765 179.4379 0.0789 -179.9763 -179.8585 0.0864 -0.3117 179.817 179.6495 -0.2219 179.5467 -0.4695 0.1427 -179.8735 0.2401 -179.785 179.8974 -0.1277 -179.8858 0.1631 0.1697 -179.7813 179.9989 -0.0467 -0.1267 179.8277 -0.2177 179.8222 179.7986 -0.1615 0.0299 179.9898 -179.945 0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7831 LenP2D= 25414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.08D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00426 0.01583 0.01742 0.01799 0.01986 0.02012 0.02024 0.02054 0.02060 0.02065 0.02091 0.02098 0.02101 0.02103 0.02104 0.02109 0.02110 0.02117 0.02121 0.02138 0.02148 0.02249 0.02693 0.03241 0.04427 0.14972 0.15809 0.15936 0.15995 0.15999 0.16000 0.16002 0.16011 0.16046 0.16087 0.16342 0.17967 0.21948 0.22042 0.22236 0.22450 0.22799 0.23056 0.24301 0.24594 0.24901 0.25084 0.25629 0.26942 0.27717 0.32640 0.33503 0.34082 0.34309 0.34420 0.34607 0.34755 0.34802 0.34838 0.34978 0.35054 0.35380 0.36777 0.40072 0.41301 0.41733 0.42269 0.43162 0.44572 0.45161 0.45276 0.45698 0.45954 0.46140 0.46891 0.49238 0.50223 0.53638 0.61342 0.88424 RFO step: Lambda=-1.48292006D-07. 1 2 3 0.00206821 0.00000251 0.00000000 0.00000099 0.00000009 0.00000009 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 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 D61 D62 D63 D64 D65 D66 3.46513 2.64649 1.87047 2.41440 2.83041 2.68585 2.69247 2.78144 2.69113 2.69950 2.81414 2.58892 2.07152 2.66255 2.06749 2.64992 2.06868 2.07476 2.65807 2.65745 2.06872 2.67746 2.07424 2.67854 2.06677 2.66874 2.06652 2.67523 2.06884 2.06889 1.94142 2.15258 2.05935 2.06956 2.12061 2.13619 2.02634 2.10081 2.05696 2.12535 2.19699 2.01636 2.06970 2.10779 2.09667 2.07786 2.11563 2.06149 2.10605 2.19118 1.97053 2.11513 2.09738 2.03804 2.14767 2.12724 2.07189 2.08386 2.08682 2.09451 2.10183 2.08272 2.12504 2.07543 2.14359 2.03606 2.10351 2.07899 2.09419 2.11000 2.09615 2.09151 2.09548 2.08996 2.08786 2.10536 0.00835 -3.14150 2.67719 -0.47758 -0.40109 2.72732 -3.09063 0.00579 -0.01270 3.08372 3.10777 -0.02926 0.02641 -3.11062 -2.92947 0.23019 0.22300 -2.90053 0.01836 -3.13893 -3.13346 -0.00756 3.13907 0.01932 0.00781 -3.11194 2.62214 -0.39924 -0.50659 2.75521 -3.03646 -0.02437 0.08657 3.09866 -0.00907 3.12491 -3.10598 0.02801 -0.01787 3.12717 3.11905 -0.01910 3.12979 -0.01097 0.00339 -3.13737 -0.00401 -3.13581 3.11560 -0.01620 -3.13218 0.01797 0.01705 -3.11598 -3.13816 -0.00462 0.00009 3.13363 0.00089 3.13752 -3.14154 -0.00491 -0.00056 -3.13714 3.13121 -0.00537 0.00005 -0.00014 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00005 0.00002 0.00009 -0.00009 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00001 0.00003 -0.00007 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00024 -0.00006 -0.00002 0.00010 -0.00018 -0.00002 0.00004 -0.00017 -0.00001 0.00010 0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00002 -0.00004 0.00007 -0.00006 -0.00006 0.00001 0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00010 0.00003 -0.00013 -0.00010 -0.00015 0.00025 -0.00002 -0.00013 0.00014 0.00004 -0.00003 -0.00002 0.00007 -0.00015 0.00008 -0.00007 -0.00004 0.00002 -0.00005 -0.00011 0.00016 0.00001 0.00005 -0.00006 -0.00007 0.00003 0.00004 -0.00011 0.00001 0.00010 -0.00003 -0.00008 0.00011 -0.00008 0.00010 -0.00002 0.00007 0.00001 -0.00008 -0.00002 0.00005 -0.00003 0.00004 -0.00005 0.00122 0.00142 0.00099 0.00120 -0.00030 -0.00040 -0.00007 -0.00016 0.00023 0.00018 0.00001 -0.00004 -0.00108 -0.00037 -0.00119 -0.00048 -0.00020 -0.00004 -0.00010 0.00006 0.00009 0.00000 -0.00002 -0.00010 -0.00147 -0.00068 -0.00167 -0.00089 0.00109 0.00025 0.00036 -0.00048 0.00003 0.00014 0.00012 0.00023 0.00010 0.00011 0.00014 0.00015 0.00010 0.00002 -0.00006 -0.00014 -0.00002 -0.00014 0.00006 -0.00005 -0.00002 0.00008 -0.00013 -0.00003 -0.00005 -0.00014 -0.00006 -0.00015 0.00002 0.00007 0.00010 0.00015 0.00002 -0.00003 0.00014 0.00008 0.00000 -0.00019 -0.00006 -0.00007 0.00002 -0.00002 0.00004 0.00008 0.00011 -0.00004 0.00020 -0.00014 0.00004 0.00003 0.00002 -0.00004 0.00002 0.00008 -0.00001 -0.00001 0.00004 0.00005 0.00000 0.00012 0.00000 0.00002 0.00003 0.00007 0.00003 -0.00001 0.00028 0.00000 0.00001 0.00000 0.00013 -0.00007 -0.00006 0.00017 -0.00005 -0.00012 -0.00009 -0.00008 0.00017 0.00006 -0.00002 -0.00003 -0.00003 -0.00003 0.00006 0.00014 -0.00020 0.00007 0.00016 -0.00021 0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00007 -0.00003 0.00005 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00001 -0.00006 0.00010 -0.00004 0.00001 0.00005 0.00076 0.00060 0.00058 0.00043 -0.00015 -0.00017 0.00003 0.00001 0.00011 0.00011 -0.00006 -0.00006 -0.00058 -0.00083 -0.00074 -0.00100 0.00017 0.00000 0.00033 0.00016 0.00000 -0.00018 -0.00016 -0.00033 -0.00064 -0.00075 -0.00049 -0.00060 -0.00031 -0.00021 -0.00005 0.00005 0.00000 -0.00004 0.00002 -0.00003 0.00006 0.00001 0.00006 0.00001 -0.00020 -0.00018 -0.00004 -0.00003 0.00005 -0.00002 0.00022 0.00016 0.00004 0.00000 0.00008 0.00004 -0.00007 -0.00003 -0.00002 0.00002 -0.00008 0.00006 -0.00010 0.00004 0.00008 -0.00006 0.00014 0.00000 0.00024 -0.00025 -0.00008 0.00003 -0.00015 -0.00004 0.00009 -0.00009 0.00010 0.00006 0.00026 -0.00014 0.00005 0.00002 0.00005 -0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00006 -0.00006 0.00009 -0.00004 0.00009 -0.00003 0.00001 0.00003 0.00000 0.00024 0.00005 0.00002 -0.00005 0.00023 -0.00004 -0.00019 0.00007 -0.00020 0.00013 -0.00011 -0.00021 0.00031 0.00010 -0.00005 -0.00005 0.00004 -0.00018 0.00014 0.00007 -0.00024 0.00010 0.00011 -0.00032 0.00021 0.00002 0.00006 -0.00007 -0.00010 0.00010 0.00001 -0.00005 0.00000 0.00006 0.00003 -0.00010 0.00006 -0.00009 0.00010 -0.00001 0.00013 -0.00003 -0.00009 -0.00008 0.00015 -0.00007 0.00006 0.00001 0.00197 0.00202 0.00157 0.00162 -0.00045 -0.00056 -0.00004 -0.00015 0.00034 0.00029 -0.00005 -0.00010 -0.00166 -0.00120 -0.00193 -0.00148 -0.00003 -0.00004 0.00023 0.00022 0.00008 -0.00017 -0.00018 -0.00044 -0.00211 -0.00144 -0.00216 -0.00149 0.00078 0.00004 0.00031 -0.00043 0.00003 0.00009 0.00014 0.00020 0.00016 0.00012 0.00020 0.00016 -0.00010 -0.00017 -0.00010 -0.00017 0.00002 -0.00015 0.00028 0.00011 0.00002 0.00008 -0.00004 0.00001 -0.00012 -0.00017 -0.00008 -0.00013 -0.00007 0.00013 0.00000 0.00019 0.00011 -0.00009 0.00028 0.00008 3.46537 2.64625 1.87039 2.41444 2.83026 2.68581 2.69255 2.78135 2.69124 2.69957 2.81440 2.58877 2.07157 2.66257 2.06754 2.64987 2.06872 2.07477 2.65805 2.65743 2.06876 2.67753 2.07418 2.67863 2.06673 2.66883 2.06650 2.67524 2.06888 2.06889 1.94166 2.15263 2.05937 2.06952 2.12084 2.13615 2.02615 2.10088 2.05675 2.12548 2.19689 2.01615 2.07001 2.10788 2.09662 2.07781 2.11568 2.06131 2.10619 2.19126 1.97029 2.11523 2.09749 2.03772 2.14788 2.12726 2.07195 2.08378 2.08672 2.09461 2.10183 2.08266 2.12504 2.07548 2.14362 2.03596 2.10358 2.07890 2.09430 2.10999 2.09628 2.09148 2.09538 2.08988 2.08801 2.10529 0.00840 -3.14149 2.67916 -0.47556 -0.39952 2.72894 -3.09108 0.00523 -0.01274 3.08357 3.10811 -0.02897 0.02636 -3.11071 -2.93112 0.22899 0.22107 -2.90200 0.01833 -3.13897 -3.13323 -0.00734 3.13916 0.01915 0.00763 -3.11238 2.62003 -0.40068 -0.50875 2.75373 -3.03568 -0.02433 0.08688 3.09823 -0.00904 3.12501 -3.10584 0.02821 -0.01771 3.12728 3.11925 -0.01894 3.12968 -0.01114 0.00329 -3.13753 -0.00399 -3.13596 3.11588 -0.01609 -3.13216 0.01805 0.01700 -3.11597 -3.13827 -0.00478 0.00002 3.13351 0.00082 3.13764 -3.14155 -0.00472 -0.00046 -3.13724 3.13149 -0.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000024 0.007855 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.031777e-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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 16 16 17 17 18 11 15 29 6 6 8 9 7 11 12 10 10 19 13 20 14 21 22 16 17 23 15 24 15 25 18 26 18 27 28 1.8337 1.4005 0.9898 1.2776 1.4978 1.4213 1.4248 1.4719 1.4241 1.4285 1.4892 1.37 1.0962 1.409 1.0941 1.4023 1.0947 1.0979 1.4066 1.4063 1.0947 1.4169 1.0976 1.4174 1.0937 1.4122 1.0936 1.4157 1.0948 1.0948 -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 = 0.0001|-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 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 15 6 6 8 7 7 11 3 3 4 5 5 10 4 4 13 4 4 14 6 6 7 1 1 5 5 5 17 8 8 15 9 9 15 2 2 13 11 11 18 12 12 18 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 8 9 9 11 12 12 4 10 10 10 19 19 13 20 20 14 21 21 7 22 22 5 16 16 17 23 23 15 24 24 15 25 25 13 14 14 18 26 26 18 27 27 17 28 28 111.235 123.334 117.9922 118.5773 121.5022 122.3945 116.1006 120.3675 117.8549 121.7734 125.8785 115.5289 118.5849 120.7672 120.1303 119.0528 121.2168 118.1148 120.6679 125.5456 112.9032 121.1882 120.1709 116.7712 123.0522 121.8816 118.7105 119.3962 119.566 120.0066 120.426 119.3308 121.7557 118.9132 122.8184 116.6575 120.5225 119.1173 119.9885 120.8941 120.1008 119.8347 120.0621 119.7459 119.6253 120.6281 -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 = 0.0001|-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 = -0.0001|-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 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 29 29 8 8 9 9 6 6 9 9 6 6 8 8 11 11 12 12 7 7 12 12 7 7 11 11 3 3 4 4 5 5 19 19 4 4 20 20 4 4 21 21 1 1 5 5 5 5 23 23 8 8 24 24 9 9 25 25 11 11 26 26 12 12 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 3 10 3 10 13 20 13 20 14 21 14 21 10 19 10 19 1 16 1 16 17 23 17 23 7 22 7 22 6 22 6 22 15 24 15 24 15 25 15 25 18 26 18 26 18 27 18 27 2 14 2 14 2 13 2 13 17 28 17 28 16 28 16 0.4781 -179.9948 153.3915 -27.3636 -22.9809 156.264 -177.0802 0.3319 -0.7278 176.6843 178.0623 -1.6763 1.5133 -178.2253 -167.8461 13.1889 12.7771 -166.1879 1.0521 -179.8472 -179.5338 -0.4332 179.8557 1.107 0.4473 -178.3013 150.2374 -22.8748 -29.0257 157.8621 -173.9764 -1.396 4.96 177.5404 -0.5198 179.0443 -177.9594 1.6047 -1.0237 179.1734 178.7083 -1.0946 179.3235 -0.6287 0.1944 -179.7579 -0.2297 -179.6686 178.5106 -0.9283 -179.4609 1.0297 0.9768 -178.5325 -179.8031 -0.2645 0.0054 179.544 0.0509 179.7666 -179.9972 -0.2816 -0.0324 -179.7451 179.4052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.6122999999999 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749231 0.000000 6.046653 6.308147 0.000000 4.791931 4.142513 2.365043 0.000000 2.699784 7.951774 4.682451 4.586836 0.000000 4.908740 5.625815 1.215382 1.485630 3.861845 0.000000 2.978667 6.770477 3.385940 3.196145 1.472210 2.490119 0.000000 3.878286 3.676197 3.632772 1.403292 4.399815 2.534457 3.237890 0.000000 6.043922 3.613305 2.796631 1.412352 5.924998 2.480185 4.488405 2.434772 0.000000 3.969128 6.517322 2.351476 2.554041 2.468818 1.494031 1.334330 2.950446 3.829786 0.000000 1.727523 8.028219 5.832541 5.252394 1.404072 4.858706 2.489998 4.695657 6.606207 3.555957 0.000000 3.996586 9.214634 5.121140 5.579446 1.403190 4.566897 2.512706 5.599071 6.873845 3.143160 2.409907 0.000000 4.520310 2.429946 4.792798 2.430978 5.608297 3.808625 4.524791 1.394765 2.814117 4.343957 5.678647 6.880697 0.000000 6.492875 2.343854 4.183303 2.435599 6.880234 3.769185 5.496504 2.819656 1.388082 4.986851 7.352183 7.960209 2.463809 0.000000 5.815334 1.368358 4.984417 2.775892 6.720475 4.260540 5.484446 2.402968 2.397915 5.166027 6.928824 7.938446 1.404161 1.407662 0.000000 2.696782 9.305158 7.085798 6.623644 2.449439 6.166939 3.785643 6.030489 7.989870 4.785803 1.394524 2.811561 6.959236 8.727944 8.250969 0.000000 4.499862 10.350833 6.504241 6.883416 2.428640 5.932884 3.789137 6.757840 8.211077 4.477245 2.772381 1.398070 7.973299 9.247009 9.118278 2.425758 0.000000 3.991873 10.392928 7.366210 7.331332 2.813308 6.615680 4.285132 6.941993 8.700966 5.152090 2.402959 2.427874 8.009048 9.587355 9.257179 1.398866 1.399127 0.000000 2.879059 6.328828 3.651243 3.122781 2.172437 2.757545 1.097009 3.122496 4.261877 2.131509 2.834007 3.294708 4.239108 5.142868 5.106977 4.165638 4.483671 4.832547 0.000000 2.968376 4.572107 3.977612 2.172315 3.577611 2.773906 2.669557 1.094495 3.430625 2.593165 3.731696 4.819436 2.150399 3.914145 3.395077 5.021439 5.874546 5.960071 2.751918 0.000000 6.847380 4.501833 2.462559 2.165026 6.366033 2.653868 4.907871 3.420172 1.096494 4.135750 7.216734 7.151201 3.910333 2.160769 3.402450 8.589215 8.531195 9.169249 4.728370 4.326294 0.000000 4.517448 7.222705 2.745365 3.301428 2.751797 2.177202 2.135783 3.659833 4.529718 1.092919 3.858106 3.060945 5.032737 5.700747 5.881873 4.898716 4.286540 5.066455 3.118020 3.204286 4.761314 0.000000 4.859819 9.410608 4.604134 5.519937 2.160486 4.297725 2.733326 5.804098 6.715784 3.016318 3.401369 1.090973 7.156294 7.917561 8.083976 3.902531 2.163810 3.416847 3.550030 5.170754 6.829692 2.822314 0.000000 4.304834 2.709014 5.751483 3.415859 5.862554 4.689940 4.990316 2.158492 3.898945 4.978059 5.672822 7.191933 1.084852 3.446438 2.173875 6.843849 8.151923 8.003323 4.710946 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97443 1.00957 1.08726 0.92419 1.79292 1.79872 1.79740 0.22750 0.22740 0.22764 0.80462 0.87509 0.85646 0.73323 0.85809 0.84687 1.13226 0.85947 0.94772 0.88834 1.16646 1.07436 1.23156 0.39474 0.27139 0.44732 1.13245 0.85921 0.97384 0.84383 1.32031 1.06069 1.02182 0.42043 0.22753 0.31962 1.17431 0.81388 0.75217 0.43341 0.90340 0.89937 0.83110 -0.06765 -0.19009 0.16459 1.17432 0.81388 0.75650 0.36804 0.92115 0.86600 0.83526 -0.08101 -0.16830 0.02076 1.17452 0.81372 0.79188 0.33781 0.93309 0.83608 0.74684 0.07509 0.10735 0.14701 1.17437 0.81396 0.75476 0.50339 0.89732 0.77428 0.95199 0.05111 0.23315 0.11472 1.17438 0.81390 0.75673 0.55381 0.94206 0.90207 0.77234 0.12914 0.06080 0.17516 1.17439 0.81399 0.75558 0.54647 0.90582 0.93067 0.77645 0.05157 0.19720 0.18765 1.17438 0.81392 0.75720 0.51418 0.90171 0.77738 0.94530 0.09802 0.21811 0.09436 1.17436 0.81379 0.74542 0.69408 0.86982 0.89083 0.84025 0.06177 0.11834 0.17110 1.17438 0.81399 0.75468 0.54038 0.91167 0.89006 0.82127 0.04084 0.22521 0.21800 1.17427 0.81411 0.74373 0.52606 0.89921 0.91682 0.84449 0.05661 0.20486 0.26207 1.17431 0.81408 0.74886 0.54852 0.94451 0.88321 0.81825 0.16287 0.07448 0.19660 1.17447 0.81397 0.78336 0.29478 0.84156 0.90436 0.79113 -0.00136 -0.04874 0.13791 1.17435 0.81405 0.75339 0.50477 0.89779 0.89501 0.83823 -0.02176 0.18214 0.19387 1.17438 0.81413 0.75531 0.50829 0.92670 0.87118 0.82528 0.08577 0.08340 0.19069 1.17439 0.81414 0.75634 0.52178 0.93336 0.86955 0.81648 0.13438 0.06449 0.13744 0.51197 0.20928 0.51195 0.22982 0.50988 0.21152 0.51178 0.22628 0.51559 0.22118 0.51760 0.24731 0.51272 0.22437 0.51402 0.23011 0.51759 0.24579 0.51748 0.24441 0.48179 0.15777 -1.7989 3.6751 1.4429 4.3387 -96.2682 -108.6788 -113.0838 7.0901 7.9117 0.9146 9.7421 -2.6685 -7.0736 7.0901 7.9117 0.9146 -91.5295 -19.8375 24.0263 24.4744 10.4193 2.7246 -2.4246 -7.2002 40.6774 1.4921 -6478.4991 -1150.0444 -719.3023 105.7147 -46.5586 297.6898 -335.1210 -95.0828 -347.8348 -1106.7548 -1271.2619 -325.9079 29.8277 33.1537 130.9396 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 0 247.6122999999999 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.147412 0.000000 6.557337 6.413339 0.000000 5.228494 4.234327 2.410523 0.000000 2.831102 8.011757 4.852481 4.601199 0.000000 5.356446 5.728890 1.277647 1.497789 3.919740 0.000000 3.132325 6.721615 3.607501 3.135772 1.471872 2.542962 0.000000 4.531310 3.743626 3.676955 1.421293 4.511119 2.569644 3.191848 0.000000 6.335250 3.686277 2.855544 1.424791 5.882132 2.505321 4.413365 2.446924 0.000000 4.469286 6.695132 2.372342 2.609598 2.531178 1.489180 1.369996 3.118385 3.848129 0.000000 1.833668 8.285808 6.112711 5.453087 1.424086 5.067057 2.526848 5.072493 6.703016 3.802052 0.000000 4.131741 9.245275 5.181673 5.525447 1.428514 4.526548 2.541647 5.629768 6.786493 3.052504 2.420469 0.000000 5.129779 2.473785 4.837300 2.460498 5.708884 3.853509 4.464059 1.408960 2.823922 4.515294 6.046486 6.920976 0.000000 6.776139 2.398247 4.242153 2.463211 6.842398 3.808698 5.403579 2.832034 1.402279 5.045523 7.466241 7.888558 2.460990 0.000000 6.237477 1.400464 5.059598 2.835179 6.763258 4.331048 5.418648 2.441861 2.433670 5.310478 7.174226 7.942584 1.416853 1.417422 0.000000 2.768457 9.632906 7.336682 6.840566 2.488278 6.363413 3.832439 6.448909 8.098996 5.010008 1.406592 2.821646 7.397647 8.871985 8.554366 0.000000 4.631765 10.474918 6.567816 6.894265 2.477952 5.931969 3.833935 6.895605 8.164966 4.454627 2.799077 1.406260 8.131303 9.230361 9.211323 2.445899 0.000000 4.094692 10.653133 7.530956 7.466411 2.870771 6.728212 4.342554 7.250632 8.748561 5.272021 2.430252 2.445107 8.343428 9.672116 9.486495 1.412238 1.415669 0.000000 2.617375 5.902324 3.961455 2.830480 2.181460 2.773013 1.096202 2.659417 4.006128 2.125004 2.709547 3.477462 3.739929 4.789797 4.673732 4.110730 4.651331 4.907669 0.000000 3.912405 4.630970 4.014647 2.185903 3.828136 2.810165 2.704417 1.094068 3.443554 2.836252 4.326599 4.943159 2.163170 3.925464 3.428625 5.647042 6.131755 6.433353 2.330155 0.000000 7.053362 4.570984 2.527277 2.167576 6.285447 2.667851 4.844310 3.430205 1.094697 4.095003 7.234684 7.028463 3.918234 2.175019 3.433501 8.598877 8.420447 9.126022 4.590974 4.338120 0.000000 5.214685 7.673928 2.551661 3.513930 2.812722 2.166951 2.154100 4.088490 4.668873 1.097916 4.211354 2.788753 5.496388 5.939636 6.280556 5.220576 4.138437 5.188698 3.111563 3.731597 4.753752 0.000000 5.006004 9.335147 4.553895 5.350506 2.177506 4.135191 2.757557 5.683972 6.547901 2.747165 3.416604 1.094719 7.052572 7.763165 7.977814 3.916128 2.165006 3.433181 3.817013 5.099453 6.651528 2.136951 0.000000 5.040162 2.741509 5.797452 3.453294 6.018232 4.742252 4.947875 2.176424 3.921402 5.185549 6.144404 7.281261 1.097640 3.456492 2.188028 7.414649 8.386525 8.449166 4.193028 2.489336 5.015571 6.147817 7.535146 0.000000 7.745180 2.591288 4.921937 3.463245 7.839580 4.690297 6.398914 3.925443 2.185603 5.998582 8.467469 8.860635 3.442314 1.093688 2.168928 9.870235 10.209841 10.668554 5.781626 5.018742 2.536338 6.851966 8.694801 4.347105 0.000000 2.863518 9.978677 8.271557 7.561912 3.469181 7.237409 4.697268 7.035824 8.786937 5.949640 2.170720 3.915094 7.836042 9.439190 9.004502 1.093558 3.443809 2.185453 4.787128 6.236099 9.354241 6.246236 5.009583 7.730801 10.426722 0.000000 5.726490 11.401668 7.041279 7.661480 3.463589 6.566097 4.709937 7.766414 8.907930 5.116001 3.893821 2.169786 9.050670 10.045120 10.105177 3.438860 1.094784 2.180696 5.608426 7.016821 9.073447 4.594896 2.488305 9.345210 11.006125 4.352458 0.000000 4.941034 11.687473 8.586565 8.560035 3.965570 7.811977 5.437319 8.318207 9.842151 6.348610 3.422438 3.440263 9.383642 10.756253 10.544535 2.172927 2.186768 1.094810 5.982045 7.477909 10.213858 6.207990 4.340405 9.440131 11.751948 2.514962 2.521866 0.000000 6.975884 0.989809 7.007275 4.713747 8.100544 6.201583 6.907255 3.938018 4.414854 7.012453 8.237098 9.381797 2.541069 3.244819 1.986243 9.533564 10.545258 10.617740 6.054731 4.653414 5.380315 8.004000 9.562589 2.385580 3.565561 9.795195 11.506038 11.619234 0.000000 0.6935075 0.1823128 0.1477076 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7765 LenP2D= 25131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1187.31099973231 -1187.31649320988 -0.005493477568 -1187.49707712458 -0.180583914694 -1186.13608783750 1.360989287074 -1187.50328173738 -1.367193899882 -1187.62634814054 -0.123066403152 -1187.63012844218 -0.003780301648 -1187.63111111563 -0.000982673446 -1187.63129691370 -0.000185798073 -1187.63132743331 -0.000030519604 -1187.63135187763 -0.000024444323 -1187.63135115755 0.000000720082 -1187.63135219240 -0.000001034849 -1187.63135222764 -0.000000035243 -1187.63135227622 -0.000000048574 -1187.63135227950 -0.000000003284 -1187.63135227959 -0.000000000094 -1187.63135227960 -0.000000000005 -1187.63135227960 -0.000000000004 -1187.63135228 19 1.183727487709e+03 -5.330333090662e+03 1.688197703895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07752137e-01 1.44589982e+00 5.67696366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032388435 0.023501874 0.025170755 0.019191717 0.014566913 0.012544423 0.014663250 -0.069569198 -0.039159404 -0.004045227 -0.006676907 -0.002383272 0.004770452 -0.004657815 -0.000438543 -0.011159509 0.058341451 0.032817985 -0.013469435 0.004159087 0.016704586 -0.010934948 0.008442263 0.000749879 0.004220505 -0.010705623 -0.003777729 0.012862398 -0.004792470 -0.017603615 -0.023011162 -0.013414300 -0.012186909 -0.001410254 -0.004703617 -0.006299147 -0.000105907 -0.002192772 -0.001400970 -0.000087452 -0.002526935 -0.001550334 0.000435400 -0.001350531 -0.000261314 -0.003611482 0.006114214 0.003610211 -0.008326136 -0.005570412 -0.007257704 -0.010248877 0.003698013 0.000026757 0.006023362 0.000813488 -0.000733218 0.000565280 -0.001007188 -0.000296568 -0.001609158 0.000842735 -0.000023690 -0.005979673 0.000585171 -0.001729120 0.001565937 -0.002475779 -0.000408526 -0.000415207 0.007590372 0.003105123 0.003375000 -0.000150103 0.001090943 0.000013797 0.002556410 0.001548684 -0.002725126 -0.001592134 -0.001703177 -0.003320555 0.001538917 0.000337909 0.000384573 -0.001365125 -0.000494015 0.069569198 0.014009076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.65276056819 -1187.65304566225 -0.000285094064 -1187.65304445381 0.000001208443 -1187.65304668321 -0.000002229397 -1187.65311607630 -0.000069393096 -1187.65311474211 0.000001334191 -1187.65311625575 -0.000001513642 -1187.65311632126 -0.000000065509 -1187.65311636542 -0.000000044154 -1187.65311636832 -0.000000002905 -1187.65311636838 -0.000000000061 -1187.65311636837 0.000000000012 -1187.65311637 12 1.182718495484e+03 -5.269722861478e+03 1.658408531913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716798 -18.808832 -18.746392 -9.986111 -9.985827 -9.983652 -9.949073 -9.934674 -9.933960 -9.933650 -9.932076 -9.929161 -9.925599 -9.923425 -9.922374 -9.920970 -9.917487 -9.915530 -9.195810 -7.021415 -7.007927 -7.007583 -0.987237 -0.938250 -0.827016 -0.790163 -0.774661 -0.747249 -0.704142 -0.692785 -0.687635 -0.678709 -0.609354 -0.584541 -0.569384 -0.562338 -0.540566 -0.506035 -0.503454 -0.480796 -0.455388 -0.435491 -0.431244 -0.421367 -0.409404 -0.405991 -0.398200 -0.391338 -0.376386 -0.372241 -0.368362 -0.359138 -0.354956 -0.338718 -0.336517 -0.329420 -0.322707 -0.306139 -0.304124 -0.299522 -0.284617 -0.279742 -0.241895 -0.240572 -0.224203 -0.213081 -0.198661 -0.113368 -0.068893 -0.059734 -0.051120 -0.030262 -0.023158 0.019705 0.022744 0.080867 0.086470 0.091569 0.101936 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5.921195 8.830708 22.233699 22.356997 22.473365 22.503083 22.540996 22.553178 22.559558 22.590353 22.633185 22.649159 22.679635 22.693050 22.726567 22.757886 22.765373 41.501629 41.550642 217.736865 137.016855 29.116778 29.117425 15.955776 15.957324 15.955474 15.954438 15.954505 15.953598 15.956007 15.954388 15.955518 15.954364 15.954592 15.953562 15.953673 15.954519 15.954396 21.398145 20.479365 20.497444 20.497345 2.586592 2.594522 1.851233 1.564595 2.317552 1.577357 1.704895 1.636767 1.867193 1.858718 1.660999 1.585758 1.542098 1.608643 1.618409 1.262482 1.636428 1.217153 1.337449 1.547197 1.545045 1.377456 1.427348 1.317983 1.587435 1.200256 1.365830 1.255387 1.236024 1.783881 1.744439 1.481119 1.613599 2.025729 1.520478 1.643788 1.793367 1.428944 1.685098 2.083872 1.145621 1.492938 1.524236 1.723784 2.334063 1.674302 1.588997 1.526957 1.398977 2.677259 1.609481 1.554491 1.707676 1.459117 1.675021 1.381348 1.749550 1.332830 1.220058 1.241060 1.469188 1.554988 1.504808 1.379581 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57.404987 57.404097 57.407343 57.398993 57.398018 57.394504 57.392474 57.397797 57.394680 57.380200 57.382477 105.845865 105.844355 561.965488 1.182718495484D+03 PT2525.800S Sat Dec 2 06:28:20 2017 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.009245 -0.413630 -0.179731 0.285510 0.493409 0.036603 -0.269044 -0.280391 -0.339789 -0.294557 -0.379770 -0.390470 -0.442252 -0.365678 0.308557 -0.231838 -0.235128 -0.222355 0.278752 0.258229 0.278596 0.261941 0.263235 0.235086 0.262909 0.255877 0.236623 0.238108 0.360441 0.00000 -9.98365 -9.94907 -9.93467 -9.93396 -9.93365 -9.93208 -9.92916 -9.92560 -9.92342 -9.92237 -9.92097 -9.91749 -9.91553 -9.19581 -7.02141 -7.00793 -7.00758 -0.98724 -0.93825 -0.82702 -0.79016 -0.77466 -0.74725 -0.70414 -0.69278 -0.68764 -0.67871 -0.60935 -0.58454 -0.56938 -0.56234 -0.54057 -0.50603 -0.50345 -0.48080 -0.45539 -0.43549 -0.43124 -0.42137 -0.40940 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71680 -18.80883 -18.74639 -9.98611 -9.98583 -9.98365 -9.94907 -9.93467 -9.93396 -9.93365 -9.93208 -9.92916 -9.92560 -9.92342 -9.92237 -9.92097 -9.91749 -9.91553 -9.19581 -7.02141 -7.00793 -7.00758 -0.98724 -0.93825 -0.82702 -0.79016 -0.77466 -0.74725 -0.70414 -0.69278 -0.68764 -0.67871 -0.60935 -0.58454 -0.56938 -0.56234 -0.54057 -0.50603 -0.50345 -0.48080 -0.45539 -0.43549 -0.43124 -0.42137 -0.40940 -0.40599 -0.39820 -0.39134 -0.37639 -0.37224 -0.36836 -0.35914 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0.81396 0.75463 0.56330 0.90665 0.91698 0.78020 0.16083 0.06436 0.20835 1.17441 0.81400 0.75617 0.55626 0.87545 0.95234 0.77268 0.06513 0.19540 0.17723 1.17441 0.81393 0.75251 0.57958 0.90225 0.79599 0.90369 0.08758 0.18675 0.10517 1.17451 0.81379 0.74315 0.74344 0.87158 0.84092 0.81053 0.08890 0.14242 0.09895 1.17439 0.81400 0.75377 0.56278 0.91615 0.84053 0.85186 0.05843 0.20840 0.19682 1.17432 0.81415 0.74357 0.53746 0.88414 0.92118 0.83262 0.07032 0.17640 0.24619 1.17434 0.81410 0.74869 0.55652 0.92122 0.89208 0.81743 0.16461 0.05334 0.21055 1.17450 0.81401 0.77955 0.32315 0.81087 0.92182 0.78247 0.02462 -0.06972 0.14862 1.17438 0.81407 0.75443 0.52186 0.89412 0.84885 0.87445 -0.02884 0.20099 0.17669 1.17440 0.81412 0.75464 0.52896 0.92393 0.82818 0.85739 0.06509 0.14881 0.14746 1.17443 0.81415 0.75793 0.53373 0.93840 0.81841 0.84164 0.14158 0.12554 0.07874 0.51093 0.21266 0.51526 0.21703 0.51030 0.21354 0.51186 0.24934 0.51563 0.24365 0.51267 0.26143 0.51049 0.23210 0.51118 0.22961 0.51457 0.24834 0.51424 0.24563 0.48330 0.15759 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.061227 -0.421527 -0.238049 0.304251 0.570927 0.094648 -0.276053 -0.343668 -0.339077 -0.301866 -0.328207 -0.377125 -0.400347 -0.352891 0.290093 -0.231003 -0.242987 -0.224544 0.276406 0.267712 0.276154 0.238808 0.240716 0.225892 0.257413 0.259214 0.237096 0.240129 0.359109 0.00000 -1.11853944e+00 1.46875652e+00 4.56042465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8430 3.7332 1.1591 4.8336 -92.4093 -109.2988 -116.7390 9.3708 9.0527 -0.6784 13.7397 -3.1497 -10.5900 9.3708 9.0527 -0.6784 -119.9878 -26.9845 11.0428 41.4311 18.1272 1.8595 -15.5167 -7.6424 34.0192 -10.1091 -6609.9306 -1101.1075 -958.5946 198.0051 -33.4899 356.9953 -386.0649 -44.9706 -388.9639 -1147.2650 -1358.5179 -365.6591 4.8380 53.6820 142.1029 0 -1187.6531164 9.108E-9 4.52E-5 10.2151658,-2.3417615,-7.8734043,6.9669682,6.7304753,-0.5043441 C01 [X(C15H11Cl1O2)] -1.1185394 1.4687565 0.4560425 @ 0.000010320 0.000038657 0.000042946 -0.000128253 -0.000014471 -0.000063070 -0.000011463 -0.000000795 0.000012540 -0.000048125 0.000016958 -0.000043277 0.000096467 -0.000037607 0.000013570 0.000094936 -0.000028966 -0.000003627 0.000045391 -0.000050358 -0.000109305 0.000020973 -0.000061030 0.000015459 0.000057146 0.000022216 0.000024320 -0.000143104 0.000100347 0.000091543 -0.000074133 -0.000044212 -0.000062038 -0.000017442 0.000001060 -0.000003161 -0.000030630 0.000069702 -0.000002134 0.000016958 -0.000050414 -0.000005892 0.000105887 0.000075733 0.000079526 0.000053288 0.000050099 0.000060034 0.000031785 -0.000001153 0.000013346 -0.000052775 -0.000002474 -0.000000602 -0.000024718 0.000013103 0.000033145 -0.000005878 0.000014101 -0.000012596 -0.000011463 -0.000011449 -0.000011333 0.000011537 -0.000012528 -0.000021206 0.000003060 -0.000006936 -0.000019400 0.000004935 -0.000017089 0.000002576 -0.000006786 0.000003790 -0.000006919 -0.000006054 -0.000012370 -0.000001514 -0.000009695 -0.000000072 -0.000009915 -0.000004064 -0.000010678 -0.000015792 0.000021901 -0.000043165 0.000002773 247.6122999999999 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000224570 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.6122999999999 0 1 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29122.inp" -scrdir="/scratch/" chk=000224570-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 000224570 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000177 0.000054 0.055269 0.016742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.9427164642 210 488 210 67 67 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 29 29 29 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 0 247.6122999999999 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.147412 0.000000 6.557337 6.413339 0.000000 5.228494 4.234326 2.410523 0.000000 2.831102 8.011757 4.852481 4.601199 0.000000 5.356446 5.728889 1.277648 1.497789 3.919740 0.000000 3.132325 6.721615 3.607501 3.135773 1.471872 2.542963 0.000000 4.531310 3.743625 3.676955 1.421292 4.511119 2.569644 3.191848 0.000000 6.335249 3.686277 2.855544 1.424791 5.882131 2.505320 4.413364 2.446923 0.000000 4.469286 6.695132 2.372343 2.609598 2.531177 1.489181 1.369996 3.118385 3.848129 0.000000 1.833668 8.285809 6.112712 5.453088 1.424086 5.067058 2.526848 5.072494 6.703016 3.802052 0.000000 4.131740 9.245275 5.181674 5.525448 1.428514 4.526548 2.541646 5.629768 6.786492 3.052504 2.420469 0.000000 5.129779 2.473785 4.837300 2.460498 5.708883 3.853509 4.464059 1.408960 2.823922 4.515294 6.046486 6.920976 0.000000 6.776139 2.398247 4.242153 2.463211 6.842398 3.808698 5.403579 2.832034 1.402279 5.045523 7.466242 7.888558 2.460990 0.000000 6.237478 1.400463 5.059598 2.835180 6.763258 4.331048 5.418648 2.441861 2.433669 5.310479 7.174227 7.942584 1.416854 1.417422 0.000000 2.768457 9.632906 7.336683 6.840567 2.488279 6.363414 3.832439 6.448910 8.098996 5.010008 1.406592 2.821646 7.397648 8.871985 8.554367 0.000000 4.631765 10.474919 6.567817 6.894266 2.477953 5.931969 3.833935 6.895606 8.164966 4.454626 2.799077 1.406260 8.131303 9.230361 9.211323 2.445899 0.000000 4.094692 10.653133 7.530957 7.466411 2.870772 6.728212 4.342554 7.250632 8.748561 5.272021 2.430251 2.445107 8.343429 9.672117 9.486495 1.412238 1.415670 0.000000 2.617374 5.902324 3.961456 2.830481 2.181459 2.773014 1.096202 2.659417 4.006128 2.125005 2.709547 3.477462 3.739929 4.789797 4.673732 4.110729 4.651332 4.907669 0.000000 3.912405 4.630970 4.014647 2.185902 3.828136 2.810165 2.704417 1.094068 3.443553 2.836252 4.326599 4.943159 2.163170 3.925464 3.428625 5.647042 6.131755 6.433353 2.330155 0.000000 7.053361 4.570983 2.527277 2.167576 6.285447 2.667851 4.844310 3.430204 1.094697 4.095003 7.234684 7.028463 3.918234 2.175019 3.433500 8.598877 8.420447 9.126022 4.590974 4.338119 0.000000 5.214685 7.673928 2.551661 3.513930 2.812722 2.166951 2.154100 4.088490 4.668872 1.097915 4.211354 2.788753 5.496387 5.939636 6.280555 5.220576 4.138438 5.188698 3.111563 3.731597 4.753752 0.000000 5.006004 9.335146 4.553895 5.350506 2.177505 4.135191 2.757557 5.683972 6.547900 2.747164 3.416604 1.094719 7.052571 7.763165 7.977814 3.916128 2.165006 3.433181 3.817012 5.099453 6.651527 2.136951 0.000000 5.040162 2.741509 5.797453 3.453294 6.018232 4.742252 4.947876 2.176424 3.921402 5.185549 6.144405 7.281262 1.097640 3.456492 2.188028 7.414650 8.386526 8.449167 4.193028 2.489337 5.015571 6.147817 7.535146 0.000000 7.745180 2.591287 4.921937 3.463244 7.839580 4.690296 6.398914 3.925443 2.185603 5.998583 8.467470 8.860635 3.442315 1.093688 2.168928 9.870235 10.209841 10.668554 5.781626 5.018742 2.536338 6.851965 8.694800 4.347106 0.000000 2.863517 9.978677 8.271558 7.561912 3.469182 7.237409 4.697267 7.035824 8.786936 5.949640 2.170720 3.915094 7.836042 9.439189 9.004502 1.093558 3.443809 2.185453 4.787127 6.236099 9.354240 6.246236 5.009583 7.730801 10.426722 0.000000 5.726489 11.401668 7.041280 7.661480 3.463589 6.566097 4.709937 7.766414 8.907930 5.116001 3.893820 2.169786 9.050670 10.045121 10.105177 3.438860 1.094784 2.180696 5.608426 7.016821 9.073447 4.594896 2.488305 9.345211 11.006125 4.352459 0.000000 4.941034 11.687473 8.586566 8.560036 3.965570 7.811977 5.437319 8.318208 9.842151 6.348609 3.422438 3.440263 9.383643 10.756253 10.544536 2.172927 2.186768 1.094810 5.982045 7.477909 10.213858 6.207990 4.340405 9.440132 11.751948 2.514962 2.521866 0.000000 6.975884 0.989810 7.007275 4.713747 8.100543 6.201583 6.907255 3.938018 4.414854 7.012454 8.237098 9.381797 2.541069 3.244819 1.986243 9.533564 10.545259 10.617740 6.054731 4.653414 5.380315 8.004000 9.562589 2.385579 3.565561 9.795194 11.506039 11.619234 0.000000 C15H11ClO2 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 0 247.6122999999999 AuxInfo=1/0/N:17,18,12,16,8,9,7,13,14,10,5,4,15,11,6,1,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:29ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s6s7;s1s5;s5;s8;s9;s2s13s14;s11;s12;s16s17;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6935076 0.1823128 0.1477076 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= 9045 NPrTT= 46163 LenC2= 7765 LenP2D= 25131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1187.35528666989 -1186.58544313049 0.769843539410 -1187.30555346331 -0.720110332824 -1187.62005606443 -0.314502601124 -1187.63118704209 -0.011130977659 -1187.65174420587 -0.020557163782 -1187.65288936201 -0.001145156134 -1187.65301732238 -0.000127960368 -1187.65307630274 -0.000058980365 -1187.65309838501 -0.000022082269 -1187.65311549442 -0.000017109411 -1187.65311943551 -0.000003941093 -1187.65309860679 0.000020828724 -1187.65309864178 -0.000000034992 -1187.65309883389 -0.000000192105 -1187.65309900119 -0.000000167301 -1187.65309908795 -0.000000086764 -1187.65309909041 -0.000000002454 -1187.65309909047 -0.000000000068 -1187.65309909054 -0.000000000063 -1187.65309909 20 1.182718661201e+03 -5.269723132038e+03 1.658408655282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138748. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 8.31D+02 1.72D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 2.31D+02 2.26D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.13D+00 1.16D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 5.84D-04 1.92D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.10D-07 2.78D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.43D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.74D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.481 -8.674 204.249 -14.024 -6.296 83.917 543.001 5.409 502.932 -37.707 -18.197 141.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1761.300S Sat Dec 2 06:35:51 2017 -100.71679 -18.80883 -18.74640 -9.98611 -9.98583 -9.98365 -9.94906 -9.93467 -9.93396 -9.93364 -9.93207 -9.92915 -9.92560 -9.92343 -9.92237 -9.92097 -9.91749 -9.91553 -9.19581 -7.02141 -7.00792 -7.00758 -0.98724 -0.93825 -0.82701 -0.79016 -0.77466 -0.74725 -0.70414 -0.69279 -0.68764 -0.67871 -0.60935 -0.58454 -0.56938 -0.56234 -0.54056 -0.50603 -0.50345 -0.48078 -0.45539 -0.43549 -0.43124 -0.42137 -0.40940 -0.40599 -0.39820 -0.39134 -0.37639 -0.37224 -0.36836 -0.35914 -0.35496 -0.33872 -0.33652 -0.32942 -0.32271 -0.30614 -0.30412 -0.29953 -0.28462 -0.27975 -0.24189 -0.24057 -0.22420 -0.21308 -0.19866 -0.11337 -0.06889 -0.05973 -0.05111 -0.03026 -0.02316 0.01970 0.02275 0.08087 0.08647 0.09158 0.10194 0.10789 0.11610 0.12080 0.13342 0.14088 0.14617 0.14923 0.15838 0.16900 0.17796 0.18277 0.19533 0.20316 0.21033 0.21719 0.23055 0.24357 0.25056 0.25982 0.26306 0.27549 0.27823 0.28334 0.29555 0.30383 0.31185 0.31687 0.32223 0.32629 0.33204 0.33967 0.34552 0.35046 0.35183 0.35527 0.36472 0.36845 0.37507 0.38433 0.38624 0.38829 0.39355 0.39557 0.40278 0.41152 0.41632 0.42193 0.42600 0.44148 0.44557 0.46009 0.46400 0.47828 0.49129 0.50096 0.50526 0.51906 0.52923 0.53851 0.55271 0.57262 0.59385 0.59988 0.61424 0.62193 0.63571 0.65570 0.66282 0.67865 0.68272 0.69117 0.69983 0.71510 0.73043 0.75115 0.76898 0.78489 0.80576 0.81894 0.85571 0.86613 0.89183 0.90323 0.90888 0.91706 0.94619 0.94917 0.96561 0.97190 0.99328 1.02499 1.03429 1.04680 1.05877 1.08477 1.09896 1.12401 1.15569 1.18094 1.20331 1.22340 1.24082 1.33209 1.35335 1.40258 1.44022 1.46075 1.66706 1.70303 5.86857 5.90026 5.92121 8.83073 22.23370 22.35700 22.47336 22.50309 22.54100 22.55318 22.55956 22.59036 22.63319 22.64916 22.67964 22.69305 22.72657 22.75789 22.76537 41.50163 41.55063 217.73687 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.061191 -0.421549 -0.238037 0.304125 0.570955 0.094571 -0.276079 -0.343554 -0.339013 -0.301848 -0.328273 -0.377075 -0.400399 -0.352878 0.290229 -0.230998 -0.243035 -0.224546 0.276462 0.267692 0.276132 0.238801 0.240697 0.225869 0.257392 0.259206 0.237111 0.240127 0.359107 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 Cl O O C C C C C C C C C C C C C C C -0.061191 -0.062442 -0.238037 0.304125 0.570955 0.094571 0.000382 -0.075862 -0.062881 -0.063047 -0.328273 -0.136378 -0.174530 -0.095486 0.290229 0.028208 -0.005924 0.015581 0.00000 -1.20640979e+00 -1.34644165e+00 5.89909990e-01 3.03480528e+02 -8.67447713e+00 2.04248975e+02 -1.40244836e+01 -6.29623915e+00 8.39169527e+01 -5.0250 -0.0021 -0.0013 0.0010 0.6143 4.4853 15.7059 33.8655 49.9478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6374 33.8426 49.9440 88.6013 98.9862 129.1559 146.4266 173.8535 198.8173 238.4008 273.5824 304.0110 345.2983 376.8050 386.1630 389.0974 414.6636 418.2992 447.0887 495.3902 514.0984 539.4504 564.1387 613.0475 632.9757 659.5523 671.0502 708.1748 723.4466 750.9268 767.8693 811.4998 813.2658 841.5327 852.9183 867.7653 895.3781 949.2208 953.5508 982.3201 988.5238 1000.5866 1008.1600 1015.9803 1042.0904 1073.1096 1107.0457 1122.1506 1143.7367 1173.3549 1181.4567 1217.3814 1255.2699 1267.4911 1285.0786 1297.0362 1307.9521 1317.8237 1375.9875 1391.9642 1427.2406 1429.0993 1459.1970 1498.4072 1522.4892 1565.1884 1587.9608 1601.0932 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