Gaussian 09 GINC-KIMIK2133 CBGUSER 000094374 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.19119999999992 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1/rA:23SSOO1O1O1O1CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1s3;s2s3;s1;s2;s10;s11;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19904.inp" -scrdir="/scratch/" chk=000094374.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 8 8 9 9 10 10 11 11 12 12 13 13 4 5 8 10 6 7 9 11 8 9 14 15 16 17 12 18 13 19 20 21 22 23 1.4507 1.4506 1.7818 1.7296 1.4507 1.4508 1.781 1.7295 1.4238 1.4227 1.095 1.0949 1.0951 1.0953 1.3344 1.0833 1.3343 1.0832 1.0848 1.0847 1.0848 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 8 1 1 1 3 3 14 2 2 2 3 3 16 1 1 12 2 2 13 10 10 20 11 11 22 1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 8 10 8 10 10 7 9 11 9 11 11 9 3 14 15 14 15 15 3 16 17 16 17 17 12 18 18 13 19 19 20 21 21 22 23 23 120.7291 107.4319 108.9982 107.4295 109.0133 101.5211 120.5259 107.4098 109.2172 107.2689 108.9156 101.8784 111.5926 111.6669 107.5034 107.5526 109.8653 109.7293 110.4811 112.6254 107.3542 107.2779 109.7817 109.5319 110.2174 117.6173 120.7338 121.6489 117.6197 120.7043 121.676 120.057 122.3883 117.5546 120.0586 122.3935 117.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 10 10 10 4 4 5 5 8 8 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 9 9 9 8 8 8 1 1 18 18 2 2 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 9 9 9 12 12 12 12 13 13 13 13 3 14 15 3 14 15 3 14 15 12 18 12 18 12 18 3 16 17 3 16 17 3 16 17 13 19 13 19 13 19 1 14 15 2 16 17 20 21 20 21 22 23 22 23 -65.1166 174.3073 55.324 66.1778 -54.3984 -173.3817 -179.4615 59.9623 -59.021 66.8297 -113.1767 -66.8195 113.1741 -179.9963 -0.0027 -67.2796 53.6769 172.1259 63.634 -175.4094 -56.9605 177.9831 -61.0603 57.3886 66.6048 -113.3548 -66.8717 113.1688 -179.9974 0.0431 -179.1607 -59.9747 61.681 -179.6949 60.7466 -60.4025 179.9967 -0.0128 0.0032 179.9936 -179.9785 0.0199 -0.0193 179.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 4865 LenP2D= 15428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.80D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00612 0.00694 0.01302 0.01304 0.01387 0.02072 0.02074 0.02956 0.02957 0.02957 0.02957 0.05884 0.06144 0.06151 0.06857 0.08024 0.08641 0.08755 0.09913 0.10001 0.10004 0.11240 0.11387 0.13017 0.13146 0.13230 0.15975 0.16000 0.16000 0.16000 0.16107 0.16644 0.16939 0.19566 0.22000 0.22213 0.22229 0.22961 0.24849 0.25002 0.25208 0.27640 0.30932 0.32558 0.34216 0.34234 0.34244 0.34802 0.35422 0.35435 0.35440 0.35591 0.35607 0.35808 0.41500 0.41988 0.51206 0.58486 0.66611 0.95610 0.95620 0.95671 RFO step: Lambda=-1.94587229D-06. 1 2 3 0.00189374 0.00000125 0.00000000 0.00000417 0.00000411 0.00000411 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.07808 3.07835 3.75934 3.61307 3.07823 3.07812 3.75926 3.61309 2.70592 2.70604 2.09302 2.09271 2.09283 2.09287 2.54045 2.07107 2.54045 2.07106 2.07220 2.07098 2.07221 2.07098 2.11471 1.90152 1.90017 1.89856 1.90038 1.70395 2.11463 1.90043 1.90038 1.89965 1.90027 1.70395 1.97236 1.83982 1.82072 1.82277 1.98606 1.98451 1.98653 1.83971 1.82245 1.82115 1.98476 1.98569 1.98666 2.08053 1.98783 2.21483 2.08052 1.98777 2.21490 2.10714 2.13034 2.04570 2.10712 2.13037 2.04569 -1.16509 3.02107 0.93115 1.17364 -0.92339 -3.01331 -3.13763 1.04853 -1.04140 1.16703 -1.97431 -1.17208 1.96976 3.14066 -0.00068 -1.17080 0.92551 3.01563 1.16782 -3.01905 -0.92893 3.13993 -1.04694 1.04317 1.17053 -1.97082 -1.16855 1.97328 -3.14016 0.00167 -3.09160 -1.10716 1.20544 -3.11690 1.18047 -1.13220 3.14137 -0.00029 -0.00051 3.14102 -3.14136 0.00030 -0.00004 -3.14156 0.00012 0.00016 -0.00011 -0.00004 0.00005 0.00021 -0.00013 -0.00005 0.00005 0.00003 -0.00003 -0.00005 -0.00004 -0.00003 -0.00009 0.00001 -0.00009 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00003 -0.00005 -0.00006 0.00010 0.00002 -0.00003 0.00003 -0.00007 -0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00004 0.00000 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00006 0.00006 0.00018 0.00015 0.00016 0.00015 0.00011 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00147 -0.00150 0.00142 0.00026 -0.00137 -0.00159 0.00150 0.00024 -0.00003 0.00007 0.00033 0.00043 0.00037 0.00040 0.00033 0.00002 0.00033 0.00001 0.00006 0.00022 0.00007 0.00021 0.00016 -0.00062 0.00007 -0.00006 0.00008 0.00043 0.00029 -0.00091 -0.00003 0.00013 0.00009 0.00046 0.00093 0.00065 0.00152 0.00103 -0.00090 -0.00048 -0.00125 0.00065 0.00089 0.00169 -0.00054 -0.00083 -0.00129 -0.00015 0.00097 -0.00083 -0.00019 0.00094 -0.00075 0.00091 -0.00091 0.00000 0.00088 -0.00088 0.00001 -0.00082 -0.00083 -0.00057 -0.00116 -0.00117 -0.00091 -0.00091 -0.00092 -0.00065 0.00077 0.00077 0.00044 0.00044 0.00030 0.00030 -0.00091 -0.00080 -0.00108 -0.00115 -0.00104 -0.00132 -0.00081 -0.00070 -0.00099 -0.00038 -0.00036 -0.00082 -0.00080 -0.00118 -0.00117 -0.01202 -0.01024 -0.01341 -0.00866 -0.00985 -0.00664 0.00019 -0.00003 0.00019 -0.00003 0.00029 -0.00015 0.00028 -0.00017 0.00010 0.00011 0.00110 0.00095 -0.00004 0.00020 0.00107 0.00095 0.00006 -0.00006 -0.00003 -0.00014 -0.00006 -0.00010 0.00015 0.00015 0.00014 0.00015 -0.00002 -0.00006 -0.00003 -0.00005 -0.00107 0.00099 0.00010 0.00057 0.00014 -0.00064 -0.00123 0.00148 0.00033 0.00021 0.00003 -0.00071 -0.00054 -0.00104 -0.00111 -0.00075 0.00122 0.00084 0.00028 -0.00101 -0.00036 -0.00152 0.00087 0.00122 0.00024 0.00010 0.00059 -0.00069 0.00013 0.00062 -0.00074 -0.00087 0.00096 -0.00010 -0.00084 0.00094 -0.00010 0.00076 0.00037 0.00088 0.00059 0.00020 0.00071 0.00063 0.00024 0.00076 -0.00127 -0.00127 -0.00004 -0.00004 -0.00043 -0.00043 0.00235 0.00271 0.00214 0.00207 0.00243 0.00186 0.00186 0.00222 0.00165 -0.00006 -0.00021 0.00129 0.00114 0.00136 0.00121 0.01218 0.01083 0.01329 0.00834 0.00896 0.00651 -0.00023 0.00007 -0.00023 0.00007 -0.00045 0.00013 -0.00029 0.00029 -0.00137 -0.00139 0.00252 0.00120 -0.00140 -0.00139 0.00257 0.00119 0.00002 0.00001 0.00030 0.00029 0.00031 0.00030 0.00047 0.00017 0.00047 0.00016 0.00004 0.00016 0.00004 0.00016 -0.00091 0.00037 0.00017 0.00050 0.00022 -0.00020 -0.00094 0.00058 0.00030 0.00034 0.00012 -0.00025 0.00039 -0.00038 0.00042 0.00028 0.00033 0.00037 -0.00096 -0.00036 0.00053 0.00018 0.00034 0.00041 -0.00104 -0.00005 0.00157 -0.00152 -0.00006 0.00156 -0.00149 0.00004 0.00005 -0.00009 0.00003 0.00006 -0.00009 -0.00006 -0.00046 0.00031 -0.00057 -0.00097 -0.00020 -0.00027 -0.00067 0.00010 -0.00050 -0.00050 0.00040 0.00040 -0.00013 -0.00013 0.00144 0.00191 0.00106 0.00092 0.00139 0.00054 0.00105 0.00152 0.00066 -0.00044 -0.00057 0.00047 0.00034 0.00017 0.00005 0.00016 0.00059 -0.00013 -0.00031 -0.00090 -0.00012 -0.00004 0.00004 -0.00004 0.00004 -0.00016 -0.00002 -0.00001 0.00012 3.07670 3.07696 3.76186 3.61428 3.07683 3.07673 3.76183 3.61428 2.70595 2.70605 2.09332 2.09300 2.09314 2.09317 2.54093 2.07124 2.54092 2.07122 2.07224 2.07114 2.07224 2.07114 2.11380 1.90189 1.90034 1.89906 1.90060 1.70375 2.11369 1.90100 1.90069 1.89999 1.90039 1.70370 1.97275 1.83944 1.82114 1.82305 1.98639 1.98488 1.98557 1.83935 1.82298 1.82133 1.98510 1.98610 1.98562 2.08048 1.98939 2.21331 2.08046 1.98933 2.21340 2.10718 2.13039 2.04561 2.10716 2.13042 2.04560 -1.16515 3.02061 0.93146 1.17307 -0.92436 -3.01351 -3.13791 1.04785 -1.04130 1.16653 -1.97481 -1.17168 1.97016 3.14053 -0.00081 -1.16936 0.92742 3.01668 1.16875 -3.01766 -0.92840 3.14098 -1.04543 1.04383 1.17010 -1.97139 -1.16808 1.97362 -3.13999 0.00172 -3.09144 -1.10657 1.20532 -3.11722 1.17957 -1.13231 3.14133 -0.00025 -0.00055 3.14106 -3.14152 0.00028 -0.00005 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000058 0.006339 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.573117e-06 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 1 1 1 1 2 2 2 2 3 3 8 8 9 9 10 10 11 11 12 12 13 13 4 5 8 10 6 7 9 11 8 9 14 15 16 17 12 18 13 19 20 21 22 23 1.6288 1.629 1.9894 1.912 1.6289 1.6289 1.9893 1.912 1.4319 1.432 1.1076 1.1074 1.1075 1.1075 1.3443 1.096 1.3443 1.096 1.0966 1.0959 1.0966 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 4 4 4 5 5 8 6 6 6 7 7 9 8 1 1 1 3 3 14 2 2 2 3 3 16 1 1 12 2 2 13 10 10 20 11 11 22 1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 8 10 8 10 10 7 9 11 9 11 11 9 3 14 15 14 15 15 3 16 17 16 17 17 12 18 18 13 19 19 20 21 21 22 23 23 121.1641 108.9491 108.8717 108.7793 108.8839 97.6293 121.1596 108.8864 108.8838 108.842 108.8772 97.6293 113.008 105.4138 104.3198 104.4372 113.7927 113.7043 113.8199 105.4075 104.4189 104.3444 113.7183 113.7714 113.8271 119.2054 113.8941 126.9006 119.2049 113.8909 126.9042 120.7304 122.0595 117.2101 120.7294 122.0611 117.2096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 4 4 4 5 5 5 10 10 10 4 4 5 5 8 8 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 9 9 9 8 8 8 1 1 18 18 2 2 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 9 9 9 12 12 12 12 13 13 13 3 14 15 3 14 15 3 14 15 12 18 12 18 12 18 3 16 17 3 16 17 3 16 17 13 19 13 19 13 19 1 14 15 2 16 17 20 21 20 21 22 23 22 -66.7547 173.0945 53.3508 67.2445 -52.9063 -172.6501 -179.7731 60.0761 -59.6677 66.8659 -113.1197 -67.1552 112.8591 179.9467 -0.039 -67.082 53.028 172.7826 66.9114 -172.9787 -53.224 179.9046 -59.9855 59.7692 67.0666 -112.9198 -66.953 113.0606 -179.9179 0.0957 -177.1359 -63.4357 69.0669 -178.5855 67.636 -64.87 179.9872 -0.0166 -0.0292 179.967 -179.9868 0.0173 -0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.19119999999992 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1/rA:23SSOO1O1O1O1CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1s3;s2s3;s1;s2;s10;s11;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319908 0.000000 2.659904 2.673150 0.000000 1.450706 5.551631 3.105482 0.000000 1.450609 5.558976 3.115318 2.521792 0.000000 5.575129 1.450747 3.141248 5.979876 5.430107 0.000000 5.537712 1.450817 3.104862 5.383314 5.950807 2.519459 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7.307779 3.590870 3.591686 5.095873 2.793610 8.001012 1.095957 9.319877 2.185823 5.215520 5.270502 2.664816 2.661887 7.605382 0.000000 3.856413 9.061065 6.319427 4.464306 4.466460 9.338185 9.338105 5.050496 7.436954 2.125164 10.373271 1.096563 11.658530 5.002800 4.999669 7.644514 7.648443 2.563593 10.073713 0.000000 2.953229 8.333009 5.688414 3.307511 3.312657 8.450158 8.485773 4.708953 7.005784 2.138307 9.882457 1.095916 11.084189 4.892855 4.891669 7.342372 7.373287 3.152202 9.779148 1.871493 0.000000 9.060613 3.856410 6.319393 9.357881 9.316850 4.465830 4.465025 7.437207 5.050460 10.373276 2.125152 11.658325 1.096564 7.631018 7.663131 5.003370 4.999234 10.074207 2.563629 12.480278 12.006460 0.000000 8.332984 2.953251 5.688349 8.469535 8.465831 3.311237 3.309030 7.006251 4.708935 9.882953 2.138321 11.084547 1.095915 7.356672 7.360720 4.894233 4.890416 9.780078 3.152228 12.007039 11.271064 1.871488 0.000000 1.7422030 0.2121333 0.2098905 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 4786 LenP2D= 14872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.10D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1404.58999761598 -1404.19757153138 0.392426084605 -1405.16979811088 -0.972226579505 -1405.25738962376 -0.087591512873 -1405.37857247263 -0.121182848869 -1405.38208334881 -0.003510876188 -1405.38299041301 -0.000907064193 -1405.38308583524 -0.000095422237 -1405.38311392140 -0.000028086156 -1405.38311596004 -0.000002038638 -1405.38309060551 0.000025354532 -1405.38309074604 -0.000000140536 -1405.38309068026 0.000000065787 -1405.38309077786 -0.000000097601 -1405.38309078344 -0.000000005583 -1405.38309078408 -0.000000000640 -1405.38309078415 -0.000000000070 -1405.38309078420 -0.000000000045 -1405.38309078418 0.000000000021 -1405.38309078 19 1.403933550024e+03 -5.491954877800e+03 1.596205567985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21065326e-04 4.35121227e+00 -1.44249580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023733261 0.097066007 -0.002978323 0.024908458 0.095072599 -0.002618131 -0.000441142 -0.028645402 0.001013980 0.007832476 -0.089140600 0.165175924 0.009291329 -0.099851371 -0.159068224 -0.011344081 -0.099213259 -0.159180412 -0.006915891 -0.089535908 0.165197090 -0.047953699 0.041914781 -0.001602449 0.047782745 0.044420990 -0.001942689 0.035194010 0.043628060 -0.001329018 -0.034507472 0.044152785 -0.001190553 0.012695774 0.002117291 0.000004275 -0.012671221 0.002008115 0.000083094 0.003849161 0.007328991 -0.007769010 0.003856871 0.008017835 0.007187147 -0.003863234 0.007191660 -0.007972544 -0.003942092 0.008142124 0.007067558 -0.005629592 0.006716234 -0.000245250 0.005576956 0.006802124 -0.000299843 0.006321189 0.003256969 -0.000072363 0.002498137 -0.007346537 0.000251629 -0.006289599 0.003320078 0.000062619 -0.002515822 -0.007423568 0.000225494 0.165197090 0.050738085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1405.53608255463 -1405.53650209573 -0.000419541102 -1405.53636481825 0.000137277478 -1405.53651049364 -0.000145675386 -1405.53651659598 -0.000006102337 -1405.53651818447 -0.000001588499 -1405.53674676738 -0.000228582903 -1405.53674689278 -0.000000125407 -1405.53674686474 0.000000028048 -1405.53674689839 -0.000000033656 -1405.53674690607 -0.000000007681 -1405.53674690695 -0.000000000879 -1405.53674690720 -0.000000000250 -1405.53674690722 -0.000000000019 -1405.53674690724 -0.000000000017 -1405.53674690722 0.000000000019 -1405.53674691 16 1.400805170544e+03 -5.353018631119e+03 1.529659588511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296953 -88.296925 -18.835500 -18.767235 -18.767223 -18.767194 -18.767186 -10.021498 -10.021492 -9.973173 -9.973158 -9.955001 -9.954987 -7.889307 -7.889279 -5.908960 -5.908933 -5.907601 -5.907574 -5.906233 -5.906205 -1.021160 -0.971414 -0.968000 -0.879314 -0.879297 -0.761538 -0.757584 -0.735343 -0.686544 -0.635646 -0.607346 -0.553983 -0.550287 -0.509477 -0.497758 -0.494013 -0.479696 -0.446615 -0.441105 -0.437528 -0.435902 -0.415341 -0.397499 -0.392205 -0.386765 -0.386014 -0.347104 -0.302171 -0.301770 -0.272226 -0.251189 -0.249485 -0.243198 -0.240075 -0.240065 -0.236840 -0.234611 -0.234065 -0.103025 -0.093339 -0.093302 -0.084280 -0.054741 -0.042365 -0.042187 -0.013613 0.029129 0.030951 0.031786 0.038450 0.049474 0.096401 0.097456 0.100364 0.102977 0.128130 0.139655 0.143643 0.168331 0.172904 0.192420 0.228472 0.229264 0.229639 0.257652 0.258933 0.262559 0.263751 0.280268 0.284393 0.287674 0.302364 0.341308 0.358537 0.360146 0.377909 0.408363 0.421251 0.425284 0.465081 0.495598 0.499177 0.516291 0.516900 0.531152 0.569728 0.602065 0.624838 0.629050 0.670612 0.678529 0.689579 0.695512 0.703272 0.748271 0.749228 0.750063 0.752799 0.781684 0.786282 0.802228 0.833409 0.843451 0.867214 0.874746 0.883055 0.894560 0.920296 0.989693 1.000144 1.019562 1.055122 1.064697 1.072477 1.142990 1.144146 1.149836 1.239089 1.265307 1.314674 1.328388 1.457432 1.483346 1.661692 5.044874 5.074911 5.076695 5.077420 5.142651 5.168654 7.281071 7.329777 22.304014 22.311971 22.429507 22.465676 22.624315 22.627344 41.391535 41.397357 41.425701 41.427406 41.466706 191.507537 191.562314 121.098069 121.098070 29.117056 29.119410 29.119403 29.119423 29.119435 15.956868 15.957576 15.955441 15.955442 15.956418 15.956466 18.405324 18.405320 17.468196 17.468227 17.472909 17.472909 17.475627 17.475631 2.499052 2.601960 2.649772 2.860229 2.860364 1.846282 1.772679 1.692619 2.093648 2.319742 1.934206 1.733254 1.835926 1.596301 1.376369 1.146983 1.399927 1.263875 2.069716 1.401025 1.751694 1.957058 2.586389 2.434016 1.393302 1.391691 2.302286 1.217251 1.198302 2.190282 2.186132 2.205125 2.096930 2.316447 2.312944 2.112655 2.307305 2.315629 2.954154 1.452817 1.447958 3.165272 2.773532 2.463418 2.634249 2.754163 2.344403 2.778604 2.751071 1.514738 1.210929 1.350471 1.329430 1.509640 1.249749 1.685687 1.626415 1.779262 0.799757 0.881879 1.274890 1.643305 1.446030 1.440780 1.376514 1.340152 1.391699 1.420119 1.732114 1.681476 1.426021 1.719298 1.602679 1.998619 1.637330 1.545859 1.381609 1.806059 2.230276 2.543537 2.695976 2.905283 2.877305 2.911246 2.817638 2.587755 2.487961 2.487679 2.474483 2.694254 2.634998 2.616918 2.550275 2.586997 2.582493 2.833186 2.737042 2.898097 2.556479 2.960989 2.582165 2.857664 2.754472 2.918525 3.037715 3.023668 3.032631 2.981891 2.986858 2.650833 2.863261 2.591122 2.789216 2.747312 2.666638 2.646088 2.900367 2.800513 2.855541 4.888075 4.836965 4.921782 4.891782 5.243568 13.885269 13.884123 13.888314 13.874857 13.798685 13.799731 29.692867 29.707694 57.391372 57.391446 57.387989 57.398165 57.404196 57.404376 105.860008 105.859355 105.857020 105.856275 105.846332 495.262084 495.322457 1.400805170544D+03 PT922.300S 2017-06-21T08:48:17.000+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 S S O O O O O C C C C C C H H H H H H H H H H 1.089214 1.087045 -0.191597 -0.563415 -0.563990 -0.564236 -0.563626 -0.427917 -0.425680 -0.252448 -0.252814 -0.456167 -0.454952 0.241204 0.241523 0.241958 0.238729 0.266073 0.266307 0.247436 0.274814 0.247483 0.275056 0.00000 -18.76719 -18.76719 -10.02150 -10.02149 -9.97317 -9.97316 -9.95500 -9.95499 -7.88931 -7.88928 -5.90896 -5.90893 -5.90760 -5.90757 -5.90623 -5.90621 -1.02116 -0.97141 -0.96800 -0.87931 -0.87930 -0.76154 -0.75758 -0.73534 -0.68654 -0.63565 -0.60735 -0.55398 -0.55029 -0.50948 -0.49776 -0.49401 -0.47970 -0.44662 -0.44111 -0.43753 -0.43590 -0.41534 -0.39750 -0.39221 -0.38677 -0.38601 -0.34710 -0.30217 -0.30177 -0.27223 -0.25119 -0.24949 -0.24320 -0.24008 -0.24006 -0.23684 -0.23461 -0.23407 -0.10303 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0.02780 0.02252 0.02141 -0.01882 0.00306 -0.00058 0.00229 -0.00128 0.00007 -0.00001 -0.00089 -0.00071 0.00275 0.00498 0.00403 0.00021 0.00000 0.00014 0.00015 -0.00001 0.00015 -0.00001 -0.00005 0.00025 0.00007 0.00002 0.00193 0.00026 0.00256 0.00043 0.00000 0.00000 0.00060 0.00000 0.00066 -0.00008 -0.00553 -0.00988 -0.00838 -0.00002 0.00000 0.01044 0.01394 -0.01611 -0.01782 -0.01470 0.00563 0.02651 -0.02728 0.01317 -0.01950 -0.00107 0.01892 0.00510 0.05040 0.02912 0.05692 -0.00770 -0.00036 -0.00087 -0.09493 0.09065 0.00128 -0.00001 0.00003 -0.00030 0.01750 -0.00989 0.00937 0.00044 0.00008 0.01172 0.00010 0.00051 0.05549 0.00006 0.00057 -0.08400 -0.08859 -0.04383 -0.07303 -0.07749 -0.20067 -0.01016 -0.02427 0.20739 0.10367 -0.60966 -0.43595 0.51677 0.29194 -0.05617 -0.00455 0.00547 -0.88209 0.98518 0.35445 -0.11082 0.11348 -0.01806 0.04945 0.38596 -0.02478 -0.42095 0.88371 0.76051 -0.08012 -0.02080 0.01292 0.84869 0.20706 -1.60645 -1.76304 1.26830 -0.67587 -0.51499 0.05828 0.00942 -0.72360 0.70239 0.00651 -0.93869 0.99159 -0.24982 0.06080 -0.05092 -0.00142 0.33627 0.51651 -0.24117 0.03162 -0.34845 0.09944 0.18902 0.00144 -0.02451 -0.07590 0.37984 0.00512 -0.66669 -0.19266 -0.33067 0.33501 0.61749 -0.74201 0.01933 -0.39788 -0.40827 0.41256 0.00916 -1.67701 -1.71999 0.91677 -1.93749 1.86553 0.01676 -0.01174 -0.00690 0.08937 -0.24238 -0.00181 -0.00155 -0.03693 -0.03774 0.04889 -0.04016 -0.16207 -0.16460 -0.04999 0.04327 -0.00906 0.00218 -0.04276 0.03968 -0.00007 -0.00015 -0.00477 -0.00800 -0.01520 -0.03218 -0.03275 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74105 1.22736 0.97766 1.00578 1.14163 0.60727 1.79795 1.79658 1.79668 0.20970 0.20947 0.20777 0.70611 0.69154 0.70996 0.54762 0.43603 0.26310 0.74105 1.22736 0.97766 1.00578 1.14163 0.60725 1.79795 1.79658 1.79668 0.20970 0.20946 0.20777 0.70611 0.69163 0.70988 0.54769 0.43518 0.26386 1.13234 0.85940 0.94576 0.89399 0.92263 1.11849 1.38783 0.10666 0.36850 0.45487 1.13291 0.85888 0.98189 1.02306 1.22674 1.13681 0.88413 0.51117 0.44559 0.32379 1.13290 0.85888 0.98173 1.02301 1.22678 1.13496 0.88623 0.51139 0.44488 0.32555 1.13291 0.85888 0.98188 1.02305 1.22678 1.11011 0.91078 0.51110 0.43070 0.33882 1.13290 0.85888 0.98174 1.02302 1.22673 1.15927 0.86198 0.51146 0.45862 0.31162 1.17448 0.81412 0.74355 0.73098 0.73268 0.82700 0.99286 0.07024 0.11429 0.18830 1.17448 0.81412 0.74354 0.73104 0.73269 0.82771 0.99213 0.07037 0.11436 0.18809 1.17455 0.81416 0.76933 0.51436 0.87573 0.87083 0.81108 0.01088 0.10080 0.27412 1.17455 0.81416 0.76933 0.51435 0.87587 0.87040 0.81136 0.01091 0.10159 0.27330 1.17448 0.81427 0.76562 0.58098 0.93021 0.97021 0.69749 0.07550 0.20803 0.21114 1.17448 0.81427 0.76562 0.58098 0.93021 0.96892 0.69878 0.07546 0.20807 0.21113 0.50534 0.24947 0.50518 0.24632 0.50515 0.24672 0.50537 0.24910 0.50619 0.24756 0.50619 0.24754 0.50603 0.24938 0.50449 0.22805 0.50603 0.24937 0.50449 0.22805 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 S S O O O O O C C C C C C H H H H H H H H H H 0.926735 0.926753 -0.190465 -0.524962 -0.526301 -0.524994 -0.526230 -0.388495 -0.388528 -0.215842 -0.215831 -0.427927 -0.427925 0.245192 0.248507 0.248133 0.245538 0.246253 0.246267 0.244593 0.267463 0.244599 0.267466 0.00000 1.16292185e-03 4.53422175e+00 -1.74807390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0030 11.5248 -0.4443 11.5334 -54.4837 -91.7433 -109.5792 0.0250 0.8307 -0.5769 30.7851 -6.4746 -24.3105 0.0250 0.8307 -0.5769 0.0322 29.1934 -3.5677 0.0744 83.0327 -4.5764 -0.1073 20.7973 0.0256 1.6632 -3989.5060 -489.5746 -415.7766 0.8524 13.6219 0.9828 0.1326 18.8552 3.4103 -998.5813 -1239.3108 -164.5055 -8.2087 3.4888 0.6679 0 -1405.5367469 4.382E-9 7.464E-5 22.8879374,-4.8136734,-18.074264,0.0185755,0.6176187,-0.4289186 C01 [X(C6H10O5S2)] 0.0011629 4.5342217 -0.1748074 @ -0.000063082 0.000274059 0.000025972 0.000076026 0.000276452 -0.000192042 -0.000011979 -0.000077650 0.000073039 0.000026291 -0.000110312 0.000071926 -0.000012489 -0.000087757 -0.000129461 -0.000024302 -0.000087823 0.000000324 0.000007650 -0.000106346 0.000177102 0.000113355 0.000013467 0.000017316 -0.000110665 -0.000011725 -0.000074364 -0.000017375 -0.000075110 0.000001287 0.000027436 -0.000072190 0.000015750 -0.000066851 -0.000014037 0.000006631 0.000063672 -0.000010377 0.000016879 -0.000010169 0.000046007 0.000057864 0.000021525 -0.000076773 -0.000012250 -0.000005953 -0.000040048 0.000022993 -0.000011394 0.000011812 -0.000048937 0.000052880 0.000027298 -0.000004935 -0.000054596 0.000025317 -0.000020674 -0.000020232 0.000018453 0.000000535 0.000003419 0.000029876 0.000003857 0.000019933 0.000017504 -0.000003782 -0.000003101 0.000029904 -0.000005029 216.19119999999992 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1/rA:23SSOO1O1O1O1CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1s3;s2s3;s1;s2;s10;s11;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000094374 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H10O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.19119999999992 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1/rA:23SSOO1O1O1O1CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1s3;s2s3;s1;s2;s10;s11;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24243.inp" -scrdir="/scratch/" chk=000094374-Freq.chk nprocshared=4 mem=3GB #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 000094374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000278 0.000074 0.105483 0.036091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.435779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.0170935095 166 376 166 59 59 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 23 23 23 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 0 216.19119999999992 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1/rA:23SSOO1O1O1O1CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1s3;s2s3;s1;s2;s10;s11;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387008 0.000000 2.742653 2.742554 0.000000 1.628848 5.628495 3.317191 0.000000 1.628994 5.629741 3.318802 2.837776 0.000000 5.613555 1.628931 3.319179 6.051006 5.375003 0.000000 5.645071 1.628871 3.316468 5.406687 6.130099 2.837679 0.000000 1.989355 4.101258 1.431913 2.952144 2.949176 4.655848 4.633485 0.000000 4.100818 1.989316 1.431974 4.664116 4.624111 2.951037 2.950186 2.388265 0.000000 1.911956 6.939199 4.196746 2.885022 2.885354 7.270017 7.268357 2.936504 5.324182 0.000000 6.938788 1.911965 4.196726 7.287231 7.249749 2.885310 2.885145 5.324434 2.936479 8.260114 0.000000 2.823332 8.131499 5.405433 3.450943 3.453723 8.366235 8.378516 4.232336 6.609530 1.344350 9.537712 0.000000 8.131203 2.823332 5.405384 8.385271 8.358295 3.452937 3.451804 6.609860 4.232305 9.537890 1.344349 10.794412 0.000000 2.504837 4.551695 2.134654 3.821548 3.050434 4.906241 5.378302 1.107580 2.741465 3.008288 5.569379 4.300822 6.876214 0.000000 2.506476 4.552038 2.133473 3.059362 3.820069 5.398992 4.846886 1.107414 2.783613 3.005896 5.600624 4.298586 6.897724 1.855752 0.000000 4.536302 2.506210 2.133746 5.394120 4.820749 3.055273 3.820949 2.772693 1.107480 5.583117 3.008840 6.879358 4.301718 2.670136 3.307732 0.000000 4.565843 2.505117 2.134395 4.930270 5.381403 3.820655 3.054499 2.752091 1.107502 5.585746 3.005485 6.893196 4.297817 3.213456 2.695111 1.855817 0.000000 2.560118 6.893483 4.202996 3.592017 3.590531 7.354477 7.325816 2.793683 5.095867 1.095962 8.001448 2.185795 9.320515 2.665475 2.661148 5.253975 5.231560 0.000000 6.892726 2.560081 4.202970 7.370410 7.307779 3.590871 3.591687 5.095874 2.793610 8.001012 1.095956 9.319877 2.185824 5.215520 5.270503 2.664816 2.661887 7.605382 0.000000 3.856413 9.061065 6.319427 4.464306 4.466459 9.338185 9.338105 5.050496 7.436953 2.125164 10.373271 1.096563 11.658530 5.002800 4.999669 7.644514 7.648443 2.563594 10.073713 0.000000 2.953229 8.333008 5.688414 3.307511 3.312657 8.450159 8.485773 4.708953 7.005784 2.138308 9.882457 1.095916 11.084190 4.892855 4.891669 7.342373 7.373287 3.152202 9.779149 1.871493 0.000000 9.060613 3.856411 6.319394 9.357882 9.316850 4.465830 4.465025 7.437208 5.050461 10.373276 2.125153 11.658326 1.096564 7.631019 7.663132 5.003370 4.999234 10.074207 2.563629 12.480278 12.006461 0.000000 8.332984 2.953251 5.688349 8.469535 8.465832 3.311237 3.309030 7.006251 4.708935 9.882953 2.138321 11.084547 1.095914 7.356672 7.360720 4.894233 4.890416 9.780077 3.152228 12.007039 11.271064 1.871488 0.000000 C6H10O5S2 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 0 216.19119999999992 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1/rA:23SSOO1O1O1O1CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1s3;s2s3;s1;s2;s10;s11;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7422027 0.2121333 0.2098905 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= 5671 NPrTT= 27796 LenC2= 4786 LenP2D= 14872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.10D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1404.63896237444 -1403.07159788217 1.567364492265 -1404.61072941873 -1.539131536558 -1405.41670508571 -0.805975666979 -1405.48064119434 -0.063936108634 -1405.49683477616 -0.016193581819 -1405.53138155936 -0.034546783193 -1405.53599870390 -0.004617144539 -1405.53647637730 -0.000477673399 -1405.53649214829 -0.000015770991 -1405.53650071586 -0.000008567569 -1405.53650441317 -0.000003697310 -1405.53674777595 -0.000243362787 -1405.53674733323 0.000000442723 -1405.53674788329 -0.000000550061 -1405.53674793373 -0.000000050443 -1405.53674796134 -0.000000027602 -1405.53674796634 -0.000000005002 -1405.53674796649 -0.000000000153 -1405.53674796650 -0.000000000007 -1405.53674796651 -0.000000000017 -1405.53674796652 -0.000000000003 -1405.53674797 22 1.400805174440e+03 -5.353018577069e+03 1.529659561152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406280. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.77D-15 1.39D-09 XBig12= 3.78D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.77D-15 1.39D-09 XBig12= 3.52D+02 3.47D+00. 69 vectors produced by pass 2 Test12= 8.77D-15 1.39D-09 XBig12= 1.52D+00 2.46D-01. 69 vectors produced by pass 3 Test12= 8.77D-15 1.39D-09 XBig12= 7.05D-04 3.49D-03. 60 vectors produced by pass 4 Test12= 8.77D-15 1.39D-09 XBig12= 8.87D-08 4.41D-05. 10 vectors produced by pass 5 Test12= 8.77D-15 1.39D-09 XBig12= 6.97D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.39D-09 XBig12= 1.38D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.571 0.005 113.550 0.226 -0.015 101.357 328.181 0.025 262.963 -0.304 0.127 308.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT730S 2017-06-21T08:53:25.000+02:00 -88.29695 -88.29693 -18.83550 -18.76723 -18.76722 -18.76719 -18.76719 -10.02150 -10.02149 -9.97317 -9.97316 -9.95500 -9.95499 -7.88931 -7.88928 -5.90896 -5.90893 -5.90760 -5.90758 -5.90623 -5.90621 -1.02116 -0.97141 -0.96800 -0.87931 -0.87930 -0.76154 -0.75758 -0.73534 -0.68654 -0.63565 -0.60735 -0.55398 -0.55029 -0.50948 -0.49776 -0.49401 -0.47970 -0.44662 -0.44111 -0.43753 -0.43590 -0.41534 -0.39750 -0.39221 -0.38677 -0.38601 -0.34710 -0.30217 -0.30177 -0.27223 -0.25119 -0.24948 -0.24320 -0.24008 -0.24007 -0.23684 -0.23461 -0.23407 -0.10303 -0.09334 -0.09330 -0.08428 -0.05474 -0.04237 -0.04219 -0.01361 0.02913 0.03095 0.03178 0.03845 0.04947 0.09640 0.09746 0.10036 0.10298 0.12813 0.13966 0.14364 0.16833 0.17290 0.19242 0.22847 0.22926 0.22964 0.25765 0.25893 0.26256 0.26375 0.28027 0.28439 0.28767 0.30236 0.34131 0.35854 0.36015 0.37791 0.40836 0.42125 0.42528 0.46508 0.49560 0.49917 0.51629 0.51690 0.53115 0.56973 0.60207 0.62484 0.62905 0.67061 0.67853 0.68958 0.69551 0.70327 0.74827 0.74923 0.75006 0.75280 0.78168 0.78628 0.80223 0.83341 0.84345 0.86721 0.87475 0.88306 0.89456 0.92030 0.98969 1.00014 1.01956 1.05512 1.06470 1.07248 1.14299 1.14415 1.14984 1.23909 1.26531 1.31467 1.32839 1.45743 1.48335 1.66169 5.04488 5.07491 5.07670 5.07742 5.14265 5.16865 7.28107 7.32978 22.30401 22.31197 22.42951 22.46568 22.62431 22.62734 41.39154 41.39736 41.42570 41.42741 41.46671 191.50754 191.56231 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 S S O O O O O C C C C C C H H H H H H H H H H 0.926743 0.926730 -0.190464 -0.524965 -0.526303 -0.524987 -0.526223 -0.388495 -0.388531 -0.215843 -0.215827 -0.427927 -0.427924 0.245195 0.248504 0.248138 0.245539 0.246252 0.246269 0.244594 0.267462 0.244596 0.267469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O O O O C C C C C C 0.926743 0.926730 -0.190464 -0.524965 -0.526303 -0.524987 -0.526223 0.105204 0.105145 0.030409 0.030442 0.084129 0.084140 0.00000 -1.60106079e-04 4.53757324e+00 -1.52986561e-03 2.18571409e+02 5.37902119e-03 1.13549661e+02 2.25949209e-01 -1.46599882e-02 1.01357351e+02 -118.3738 -117.6134 -39.3649 -26.6446 -0.0023 -0.0020 -0.0019 3.6112 4.5828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -118.3735 -117.6133 -39.3410 -26.6183 32.8694 43.7869 65.7494 94.3864 118.9097 192.3821 194.8305 198.9556 202.7733 219.2507 222.0424 248.5324 309.0358 324.6179 334.2627 417.8788 463.7888 522.4626 525.8266 546.2373 546.6819 556.6051 621.4270 806.7807 814.7022 850.3588 854.1146 894.6555 894.8901 922.6993 966.3917 969.7999 977.5374 977.7362 978.9432 980.5448 1084.0421 1165.5500 1187.8378 1206.3577 1211.2741 1239.3773 1256.3900 1394.9353 1395.0102 1399.6804 1439.2427 1612.1646 1612.3626 2963.8886 2972.8504 3064.8511 3066.8885 3097.5354 3097.5562 3152.7185 3152.7972 3207.2816 3207.3036 2.0484 2.0145 4.2052 6.9631 6.3397 5.7713 3.4669 5.4555 6.5383 3.8823 4.1685 6.0035 6.4351 3.2640 3.3439 5.4969 5.9853 8.1396 8.6593 4.0368 3.9946 9.7543 11.2678 1.9375 1.9343 5.3103 4.3359 14.1895 12.6108 1.7626 1.8168 1.0973 1.0985 7.0952 3.4387 2.7902 1.2657 1.3748 1.5474 1.3030 8.4434 1.0670 1.1443 1.2656 1.2717 1.1917 1.2218 1.1715 1.1712 1.0635 1.1051 4.4462 4.4479 1.0482 1.0488 1.1143 1.1160 1.0585 1.0585 1.1015 1.1015 1.1150 1.1150 0.0169 0.0164 0.0038 0.0029 0.0040 0.0065 0.0088 0.0286 0.0545 0.0847 0.0932 0.1400 0.1559 0.0924 0.0971 0.2000 0.3368 0.5054 0.5700 0.4153 0.5063 1.5688 1.8356 0.3406 0.3406 0.9693 0.9865 5.4416 4.9316 0.7509 0.7809 0.5175 0.5183 3.5590 1.8922 1.5461 0.7126 0.7743 0.8737 0.7381 5.8460 0.8541 0.9513 1.0852 1.0993 1.0785 1.1363 1.3430 1.3429 1.2276 1.3487 6.8086 6.8129 5.4251 5.4612 6.1669 6.1848 5.9837 5.9837 6.4507 6.4513 6.7580 6.7580 0.0465 0.0001 0.0071 3.2674 0.0356 1.0821 4.7665 4.2452 0.3327 0.0003 0.3513 48.9451 0.7421 0.0000 0.0057 0.2639 0.0092 0.1496 27.2812 9.4183 8.8042 3.7450 234.4541 0.1605 71.9406 4.0293 7.6224 2.1941 121.9443 21.3698 0.0090 0.0598 21.7828 2.5756 0.0585 18.2688 10.9784 0.7574 277.6048 1.1959 457.9843 0.0262 10.2385 33.6527 3.1835 2.2216 4.2543 28.2197 16.1484 11.0462 1.7724 6.1231 1.2892 85.4007 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