Gaussian 09 GINC-KIMIK2132 CBGUSER 000055847 EM64L-G09RevD.01 24-May-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 170.10119999999995 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9628.inp" -scrdir="/scratch/" chk=000055847.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 000055847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 5 11 13 24 13 6 13 20 7 8 9 10 9 14 10 15 16 17 12 18 19 21 22 23 1.361 1.4268 1.3622 0.981 1.2232 1.3951 1.3897 1.0171 1.395 1.395 1.3948 1.3949 1.3948 1.0859 1.3949 1.0867 1.0871 1.0815 1.5139 1.0973 1.0955 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 6 6 13 1 1 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 12 12 18 11 11 11 21 21 22 2 2 3 1 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 11 11 11 12 12 12 12 12 12 13 13 13 11 24 13 20 20 7 8 8 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 12 18 19 18 19 19 21 22 23 22 23 23 3 4 4 117.0705 111.7973 128.3656 115.9196 115.7147 120.0104 119.9983 119.9912 120.0177 119.9794 120.0029 120.0111 122.3165 117.6498 119.9938 120.2559 119.7503 119.9945 120.7545 119.25 120.0066 124.0702 115.9232 109.0066 111.8448 109.1796 107.428 109.7705 109.5812 110.9895 110.6129 110.6311 108.7923 108.8305 106.8674 121.3506 110.2262 128.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 24 24 13 13 20 20 6 6 20 20 1 1 8 8 1 1 7 7 4 4 10 10 4 4 9 9 5 5 14 14 5 5 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 11 11 11 13 13 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 7 8 12 18 19 3 4 9 10 9 10 2 3 2 3 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 21 22 23 21 22 23 21 22 23 -30.0021 150.0999 -150.6038 -31.9596 89.4888 -0.0294 -179.9666 -179.9504 0.1243 -0.0343 -179.9595 179.8769 -0.0547 -0.0394 -179.971 -179.8901 -1.6624 0.008 178.2357 179.8995 -0.0927 0.0014 -179.9908 -179.9252 0.4339 0.0 -179.6408 179.9347 -0.0622 0.0094 -179.9875 -0.0087 179.6375 -178.3178 1.3284 -0.0101 179.987 179.9821 -0.0208 -179.3994 -58.5397 59.6805 59.227 -179.9133 -61.6932 -59.858 61.0017 179.2218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4538 LenP2D= 15557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.63D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00541 0.01747 0.01792 0.01829 0.01953 0.02035 0.02150 0.02155 0.02156 0.02157 0.02158 0.02173 0.02190 0.02196 0.02293 0.05323 0.05613 0.05751 0.05794 0.06722 0.10995 0.13523 0.14371 0.15396 0.15992 0.16000 0.16006 0.16019 0.16034 0.16089 0.16168 0.21415 0.22084 0.22729 0.22921 0.23140 0.24193 0.24878 0.25598 0.28370 0.30689 0.33668 0.34008 0.34097 0.34237 0.34460 0.34608 0.35159 0.35220 0.35579 0.35779 0.36978 0.42203 0.43180 0.44841 0.45784 0.46015 0.46494 0.46844 0.48634 0.50038 0.50401 0.51430 0.57409 0.91161 RFO step: Lambda=-4.43709819D-07. 1 2 3 0.00144345 0.00000176 0.00000000 0.00000161 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65344 2.78886 2.67943 1.87232 2.37436 2.69536 2.60088 1.93133 2.67783 2.67793 2.67520 2.68647 2.66687 2.06643 2.65564 2.06788 2.07412 2.06360 2.88414 2.09750 2.09751 2.08856 2.08498 2.08485 2.05349 1.88549 2.22846 2.04599 2.00874 2.17789 2.01904 2.08626 2.05522 2.14438 2.08359 2.08629 2.11967 2.07723 2.11125 2.06769 2.10424 2.11079 2.09346 2.07894 2.08819 2.09055 2.10444 1.86442 1.90979 1.91031 1.94179 1.94158 1.89559 1.92198 1.93070 1.93162 1.89396 1.89439 1.89020 2.14488 1.88894 2.24936 -0.00599 3.13496 -3.13194 -1.02802 1.04729 0.00060 3.14155 3.13913 -0.00252 -0.00186 3.13968 -3.14063 0.00027 0.00037 3.14127 3.13974 -0.00149 -0.00118 3.14077 -3.13985 0.00105 0.00114 -3.14115 -3.14087 0.00042 0.00078 -3.14113 3.14082 -0.00004 -0.00083 3.14150 0.00023 -3.14105 3.14147 0.00019 -0.00012 3.14072 -3.14101 -0.00016 -3.13464 -1.04114 1.05392 1.06522 -3.12447 -1.02941 -1.05080 1.04270 3.13776 0.00011 -0.00007 -0.00014 0.00001 0.00030 -0.00003 -0.00005 0.00000 0.00003 -0.00001 0.00009 -0.00003 -0.00008 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00005 0.00003 0.00003 0.00003 -0.00003 -0.00001 0.00009 -0.00003 -0.00008 0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00007 0.00010 0.00009 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00012 -0.00051 -0.00030 0.00000 0.00011 -0.00012 0.00006 0.00000 0.00011 -0.00003 0.00011 -0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00008 0.00015 0.00001 0.00001 0.00002 0.00001 0.00018 -0.00036 0.00023 0.00013 0.00007 -0.00006 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00009 0.00009 0.00000 0.00011 -0.00011 -0.00001 0.00001 -0.00001 0.00004 -0.00016 0.00012 0.00000 0.00027 0.00012 -0.00011 0.00001 -0.00027 -0.00021 0.00013 -0.00011 0.00006 0.00005 0.00008 0.00021 0.00010 -0.00029 -0.00034 -0.00005 -0.00138 -0.00137 -0.00146 -0.00019 0.00037 0.00015 0.00011 0.00014 0.00010 -0.00034 0.00027 -0.00033 0.00027 0.00007 -0.00029 -0.00023 -0.00058 -0.00002 -0.00010 0.00025 0.00017 0.00010 0.00021 0.00014 0.00024 -0.00008 -0.00004 -0.00012 -0.00008 0.00004 -0.00007 0.00038 0.00028 -0.00008 -0.00011 0.00001 -0.00003 -0.00094 -0.00091 -0.00080 -0.00120 -0.00117 -0.00106 -0.00078 -0.00076 -0.00064 0.00025 -0.00014 -0.00029 0.00003 0.00031 0.00000 -0.00010 -0.00002 0.00001 -0.00004 0.00017 -0.00002 -0.00017 0.00003 -0.00005 -0.00001 0.00001 0.00003 0.00018 0.00007 0.00005 0.00008 -0.00010 -0.00005 0.00040 -0.00021 -0.00006 -0.00009 0.00015 -0.00019 0.00010 0.00009 -0.00030 0.00025 0.00005 -0.00014 -0.00028 0.00042 0.00009 -0.00011 0.00003 0.00007 -0.00015 0.00007 -0.00015 -0.00042 0.00058 0.00062 -0.00001 0.00034 -0.00006 -0.00039 -0.00048 0.00025 -0.00008 -0.00033 0.00003 -0.00007 0.00020 -0.00015 0.00026 -0.00011 0.00083 0.00049 -0.00016 0.00013 -0.00025 0.00004 0.00005 0.00044 0.00054 0.00035 0.00044 -0.00005 -0.00004 0.00004 0.00005 0.00017 0.00037 0.00053 0.00073 -0.00019 0.00010 -0.00052 -0.00023 -0.00009 -0.00018 -0.00018 -0.00028 0.00011 -0.00018 0.00021 -0.00008 -0.00019 -0.00009 -0.00038 -0.00029 0.00015 0.00043 -0.00015 0.00013 -0.00222 -0.00208 -0.00209 -0.00256 -0.00242 -0.00243 -0.00165 -0.00150 -0.00152 0.00012 -0.00065 -0.00059 0.00003 0.00042 -0.00012 -0.00004 -0.00001 0.00011 -0.00006 0.00028 -0.00008 -0.00024 0.00004 -0.00006 0.00000 0.00004 0.00008 0.00023 0.00015 0.00020 0.00009 -0.00009 -0.00003 0.00041 -0.00003 -0.00042 0.00014 0.00028 -0.00011 0.00004 0.00008 -0.00027 0.00024 0.00003 -0.00013 -0.00037 0.00051 0.00008 -0.00001 -0.00008 0.00006 -0.00013 0.00007 -0.00011 -0.00058 0.00070 0.00062 0.00026 0.00047 -0.00017 -0.00038 -0.00074 0.00004 0.00005 -0.00043 0.00009 -0.00001 0.00027 0.00005 0.00035 -0.00040 0.00050 0.00043 -0.00154 -0.00124 -0.00171 -0.00015 0.00042 0.00058 0.00065 0.00048 0.00055 -0.00039 0.00023 -0.00029 0.00032 0.00024 0.00008 0.00031 0.00015 -0.00021 0.00000 -0.00027 -0.00006 0.00001 0.00002 -0.00005 -0.00004 0.00002 -0.00022 0.00009 -0.00016 -0.00015 -0.00016 0.00000 -0.00001 0.00007 0.00031 -0.00014 0.00011 -0.00316 -0.00299 -0.00289 -0.00376 -0.00359 -0.00349 -0.00243 -0.00226 -0.00216 2.65356 2.78822 2.67884 1.87235 2.37478 2.69524 2.60085 1.93132 2.67794 2.67787 2.67548 2.68639 2.66663 2.06647 2.65558 2.06788 2.07416 2.06368 2.88437 2.09765 2.09771 2.08865 2.08489 2.08482 2.05390 1.88546 2.22803 2.04614 2.00902 2.17778 2.01908 2.08633 2.05495 2.14462 2.08362 2.08615 2.11929 2.07774 2.11134 2.06768 2.10417 2.11085 2.09332 2.07901 2.08808 2.08996 2.10514 1.86504 1.91005 1.91077 1.94162 1.94120 1.89484 1.92202 1.93075 1.93119 1.89405 1.89438 1.89047 2.14494 1.88929 2.24896 -0.00550 3.13539 -3.13348 -1.02926 1.04558 0.00045 -3.14121 3.13971 -0.00187 -0.00138 3.14022 -3.14102 0.00050 0.00007 -3.14159 3.13998 -0.00140 -0.00088 3.14092 -3.14006 0.00105 0.00087 -3.14121 -3.14085 0.00044 0.00073 -3.14116 3.14084 -0.00026 -0.00074 3.14135 0.00008 -3.14121 3.14147 0.00018 -0.00005 3.14104 -3.14115 -0.00005 -3.13780 -1.04413 1.05103 1.06146 -3.12806 -1.03290 -1.05323 1.04044 3.13560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000046 0.005843 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.648274e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 5 11 13 24 13 6 13 20 7 8 9 10 9 14 10 15 16 17 12 18 19 21 22 23 1.4041 1.4758 1.4179 0.9908 1.2565 1.4263 1.3763 1.022 1.417 1.4171 1.4157 1.4216 1.4112 1.0935 1.4053 1.0943 1.0976 1.092 1.5262 1.1099 1.11 1.1052 1.1033 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0001|-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 A38 5 13 6 6 13 1 1 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 12 12 18 11 11 11 21 21 22 2 2 3 1 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 11 11 11 12 12 12 12 12 12 13 13 13 11 24 13 20 20 7 8 8 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 12 18 19 18 19 19 21 22 23 22 23 23 3 4 4 117.6564 108.0306 127.6811 117.2268 115.0921 124.7838 115.6824 119.5338 117.7553 122.8637 119.3809 119.5354 121.4479 119.0167 120.9659 118.4697 120.5644 120.9392 119.9462 119.1146 119.6447 119.7795 120.5758 106.8232 109.4229 109.4526 111.2566 111.2444 108.6091 110.1215 110.6208 110.6736 108.5158 108.5406 108.3005 122.8927 108.2283 128.879 -DE/DX = 0.0001|-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|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 11 11 5 5 5 24 24 13 13 20 20 6 6 20 20 1 1 8 8 1 1 7 7 4 4 10 10 4 4 9 9 5 5 14 14 5 5 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 5 5 11 11 11 13 13 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 7 8 12 18 19 3 4 9 10 9 10 2 3 2 3 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 21 22 23 21 22 23 21 22 -0.3433 179.6198 -179.447 -58.9013 60.0055 0.0345 -180.0022 179.8587 -0.1443 -0.1068 179.8902 -179.9451 0.0154 0.0211 -180.0185 179.894 -0.0852 -0.0678 179.9531 -179.9 0.0603 0.0651 -179.9746 -179.9584 0.0238 0.0446 -179.9733 179.9555 -0.0021 -0.0476 179.9949 0.0134 -179.9689 179.9931 0.0108 -0.007 179.9502 -179.9665 -0.0093 -179.6014 -59.6528 60.3853 61.0325 -179.0189 -58.9808 -60.2062 59.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.731538 0.000000 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 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|24 H 1S|2S 1.13219 0.85949 0.93613 0.88670 0.99817 1.21627 1.26776 0.15317 0.36343 0.43180 1.13222 0.85955 0.94472 0.86361 0.99181 1.20768 1.29389 0.20113 0.42415 0.52499 1.13244 0.85927 0.97019 0.83634 1.29673 1.04731 1.07124 0.44068 0.20577 0.39661 1.15904 0.83123 0.81981 0.72326 0.97339 0.98915 1.19197 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0.4772 10.8937 -2.6248 -8.2689 -0.0332 -2.0587 0.4772 -67.3544 8.9091 2.5993 4.9063 19.0195 -13.6564 -9.4092 -2.5192 2.8131 1.3782 -3344.0478 -423.9852 -127.8755 103.3077 22.3774 -34.5498 -1.5778 17.7808 -0.5929 -827.8676 -712.7706 -104.3791 6.5003 4.2543 3.3539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.873741 0.000000 6.660401 2.350332 0.000000 5.664514 2.263969 2.375676 0.000000 1.404139 6.483083 5.398017 4.262864 0.000000 4.238424 3.657012 3.040577 1.426323 2.837680 0.000000 2.499965 5.998117 5.442501 3.739596 1.417044 2.459668 0.000000 2.388404 5.800527 4.319042 3.769580 1.417100 2.443809 2.448655 0.000000 3.762928 4.655815 4.432282 2.432923 2.443618 1.415652 1.411245 2.811278 0.000000 3.695728 4.413892 2.965517 2.501202 2.456092 1.421618 2.838820 1.405307 2.449451 0.000000 1.475803 8.800982 7.860121 6.540578 2.464412 5.154566 2.901110 3.739835 4.311502 4.918914 0.000000 2.410627 10.195189 9.069997 7.950062 3.730410 6.538365 4.398909 4.789293 5.801891 6.104709 1.526222 0.000000 6.610859 1.417891 1.256455 1.376328 5.247655 2.515673 4.965774 4.442221 3.748573 3.040865 7.643231 8.977975 0.000000 2.797281 6.812808 6.468418 4.596850 2.195598 3.440516 1.093509 3.450513 2.164367 3.932110 2.602171 4.118041 5.895021 0.000000 2.565280 6.540838 4.767214 4.670952 2.164264 3.441582 3.431111 1.094277 3.905391 2.176301 4.037755 4.777476 5.136520 4.346620 0.000000 4.660676 4.620559 4.936847 2.646141 3.434209 2.181744 2.168776 3.908842 1.097576 3.446195 4.963005 6.487019 4.021080 2.475702 5.002914 0.000000 4.562590 4.171619 2.250046 2.749376 3.446885 2.180721 3.930827 2.174538 3.438909 1.092010 5.880043 6.962669 2.755479 5.024081 2.517235 4.348974 0.000000 2.121182 8.722183 7.956861 6.476268 2.744264 5.153264 2.836228 4.065348 4.182825 5.100964 1.109947 2.188529 7.639431 2.350905 4.500534 4.703081 6.102455 0.000000 2.121566 8.739866 7.973505 6.492318 2.752592 5.167953 2.847453 4.074707 4.196788 5.113582 1.109956 2.188381 7.656333 2.359096 4.507203 4.717151 6.115143 1.802850 0.000000 6.186056 2.292286 3.221122 1.022017 4.790446 2.100660 3.984690 4.544073 2.576244 3.395021 6.878556 8.351610 2.032690 4.656276 5.520758 2.342068 3.758026 6.719458 6.735394 0.000000 3.383770 10.969721 9.991771 8.707974 4.599059 7.325119 5.029799 5.769909 6.438407 7.032669 2.170583 1.105219 9.811298 4.528644 5.842213 6.989962 7.941772 2.537304 2.531803 9.014082 0.000000 2.659406 10.422381 9.168179 8.211632 3.999375 6.797201 4.822849 4.887077 6.184097 6.235487 2.175492 1.103324 9.165154 4.666663 4.728662 6.934168 7.015227 3.105136 2.535426 8.677986 1.792575 0.000000 2.666236 10.413166 9.161527 8.204133 3.999642 6.791465 4.818960 4.887699 6.177813 6.232789 2.176108 1.103256 9.157434 4.662491 4.732727 6.926224 7.012855 2.531549 3.105495 8.669523 1.792799 1.788556 0.000000 8.575727 0.990791 2.409551 3.115152 7.208685 4.435346 6.845672 6.388524 5.544372 4.983329 9.586558 10.938223 1.965132 7.708593 7.018068 5.582531 4.541293 9.543900 9.561963 3.270834 11.756745 11.123240 11.114012 0.000000 3.2554130 0.2874875 0.2650621 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4508 LenP2D= 15378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.43D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.902466126762 -628.886414927289 0.016051199473 -629.093132080293 -0.206717153005 -629.076843179470 0.016288900823 -629.177115060565 -0.100271881096 -629.196645389446 -0.019530328880 -629.197030994170 -0.000385604725 -629.197104290566 -0.000073296396 -629.197109767169 -0.000005476603 -629.197039832355 0.000069934815 -629.197039599491 0.000000232864 -629.197040027273 -0.000000427782 -629.197040048695 -0.000000021422 -629.197040058862 -0.000000010168 -629.197040059865 -0.000000001002 -629.197040059926 -0.000000000061 -629.197040059938 -0.000000000012 -629.197040060 17 6.271413254060e+02 -2.980572478853e+03 9.694888350536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43751007e-01 1.27228457e+00 -3.43166151e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014690079 -0.032083651 0.004226960 -0.021829237 0.035332576 -0.002072856 0.006103308 -0.053964888 0.000914436 -0.025171640 0.010591737 -0.002238175 -0.006897066 0.008822796 0.000471427 -0.008591116 -0.010635150 -0.000971685 -0.007604313 0.016026380 0.000032459 0.000426155 -0.007409343 0.001779958 0.001060537 0.009037061 0.000173045 0.012630203 -0.020688365 0.002382776 0.020618956 0.010539839 -0.007289017 0.002864804 -0.008856863 0.003909887 0.022898343 0.027065587 0.001690051 0.005407766 0.002008226 0.000193442 0.003609951 -0.004076073 0.000126701 -0.003060340 0.006345884 -0.000190532 -0.010543621 0.000756234 -0.001017494 -0.007687275 0.005154805 -0.003000490 0.001493518 0.009105880 0.004223160 -0.004926971 0.003404435 -0.000400492 0.004573288 0.004959388 -0.002452603 0.003865409 -0.001953457 0.004769675 -0.001576986 -0.003011054 -0.005145151 -0.002353751 -0.006471982 -0.000115480 0.053964888 0.012158906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.213817203351 -629.213876934997 -0.000059731646 -629.213876060794 0.000000874203 -629.213875229551 0.000000831244 -629.213875187542 0.000000042009 -629.213875327140 -0.000000139598 -629.213875357669 -0.000000030529 -629.213875364184 -0.000000006516 -629.213875364333 -0.000000000149 -629.213875364381 -0.000000000048 -629.213875364380 0.000000000002 -629.213875364 11 6.262574461274e+02 -2.951066950965e+03 9.552863992553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806350 -18.788537 -18.755635 -14.051701 -10.057229 -9.962722 -9.957874 -9.956240 -9.916554 -9.912435 -9.904918 -9.904474 -9.894835 -1.017354 -0.964507 -0.933632 -0.877805 -0.776172 -0.709583 -0.683557 -0.672345 -0.602817 -0.575100 -0.562788 -0.525137 -0.512639 -0.486331 -0.466461 -0.430758 -0.419688 -0.412498 -0.407425 -0.399196 -0.381266 -0.365540 -0.354307 -0.353615 -0.347656 -0.340441 -0.329671 -0.318144 -0.300552 -0.280356 -0.269738 -0.247399 -0.234639 -0.230823 -0.180508 -0.042685 -0.039340 0.008380 0.036767 0.051936 0.062707 0.083497 0.088393 0.106886 0.109143 0.121325 0.145124 0.153548 0.159343 0.160715 0.166137 0.174067 0.182076 0.183472 0.197963 0.214608 0.226953 0.250818 0.260414 0.266178 0.268080 0.273499 0.279550 0.292300 0.297488 0.306896 0.307184 0.317631 0.332015 0.335917 0.356897 0.377698 0.381657 0.385662 0.394486 0.400469 0.410054 0.429712 0.432601 0.436599 0.457550 0.475307 0.492484 0.500861 0.520254 0.548476 0.568485 0.592973 0.610195 0.622584 0.636850 0.643340 0.653161 0.687208 0.730969 0.749554 0.784529 0.793259 0.815177 0.834257 0.838208 0.863813 0.890918 0.908703 0.926884 0.945945 0.949697 0.963056 1.017533 1.031018 1.047003 1.065232 1.067215 1.076508 1.090005 1.143109 1.170793 1.226528 1.274348 1.309823 1.337740 1.388755 1.464341 1.590856 1.688511 1.802420 22.266350 22.369229 22.497787 22.537144 22.573071 22.622703 22.625485 22.705299 22.772653 31.481691 41.454908 41.526283 41.567363 29.116815 29.116114 29.117636 22.044659 15.959596 15.956983 15.959618 15.957110 15.954816 15.954935 15.954617 15.954511 15.956368 2.433405 2.523629 2.810708 2.054722 1.593385 1.594073 1.605885 1.731815 1.740832 1.583846 1.548845 1.645542 1.632043 1.367990 1.790260 1.031490 1.583148 1.446956 1.965328 1.575544 1.250847 1.443746 1.161538 1.556703 2.257806 1.356832 1.255748 1.488832 1.418678 2.068841 2.325508 1.851905 2.467960 1.154274 1.806282 1.418384 1.963855 2.185807 1.650193 1.783726 1.611790 1.224018 1.218817 1.835001 1.242856 2.591990 1.473604 1.201886 1.393218 1.219363 1.577498 1.452453 1.105893 1.614777 1.736205 1.415206 1.616117 1.165242 1.822222 1.214278 1.280328 1.701764 1.917423 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2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 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|24 H 1S|2S 1.13234 0.85934 0.94516 0.90922 0.96943 1.14759 1.31009 0.17355 0.34660 0.47141 1.13234 0.85944 0.95007 0.89013 0.98047 1.17185 1.29826 0.22359 0.42407 0.53753 1.13252 0.85920 0.97395 0.85304 1.28613 1.02201 1.07496 0.44670 0.21876 0.40664 1.15907 0.83122 0.82087 0.72947 0.96622 0.98991 1.18499 0.11296 0.16908 0.47520 1.17445 0.81406 0.77533 0.29858 0.77602 0.94400 0.81559 -0.05714 -0.08559 0.20081 1.17436 0.81415 0.76232 0.30530 0.80193 0.94689 0.83122 -0.08947 -0.23304 0.20486 1.17431 0.81416 0.74646 0.52105 0.92285 0.91272 0.80209 0.05197 0.10182 0.28234 1.17435 0.81409 0.74917 0.56345 0.91364 0.93465 0.77738 0.03695 0.15416 0.24749 1.17433 0.81409 0.74461 0.56607 0.91333 0.91910 0.79441 0.13446 0.12228 0.26202 1.17435 0.81410 0.75098 0.54964 0.93872 0.92083 0.76610 0.07579 0.10034 0.23921 1.17442 0.81422 0.74752 0.60797 0.79919 0.81924 0.96162 0.03931 0.10430 0.17627 1.17422 0.81433 0.72530 0.69046 0.86939 0.91248 0.93723 0.13440 0.18902 0.23772 1.17451 0.81437 0.80097 0.14236 0.82277 0.85623 0.78968 0.13633 0.10625 0.16312 0.51644 0.23746 0.51131 0.23780 0.51530 0.26542 0.50644 0.19399 0.51472 0.27899 0.51472 0.27892 0.49010 0.17599 0.50770 0.28584 0.50830 0.25879 0.50840 0.25888 0.47359 0.13580 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.264736 -0.467746 -0.273909 -0.438983 0.343870 0.481473 -0.329774 -0.365338 -0.444705 -0.330058 -0.244050 -0.684551 0.193400 0.246102 0.250888 0.219286 0.299570 0.206292 0.206363 0.333909 0.206464 0.232908 0.232719 0.390608 0.00000 6.16352492e-01 1.35986868e+00 -5.05383888e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5666 3.4564 -0.1285 3.7971 -60.1581 -74.3032 -79.6541 -0.1392 -1.0022 -0.2949 11.2137 -2.9314 -8.2823 -0.1392 -1.0022 -0.2949 -31.9869 11.0591 16.2708 8.2498 24.6208 4.2456 -5.0373 -1.7952 4.3509 -1.3103 -3557.1261 -437.0885 -104.3761 101.4888 59.3339 -17.3519 1.7779 97.3092 2.6291 -886.9658 -754.2981 -103.6042 -3.6612 34.7592 5.5444 0 -629.2138754 6.695E-9 8.826E-5 8.3371319,-2.1794548,-6.157677,-0.1034667,-0.7450785,-0.2192614 C01 [X(C9H11N1O3)] 0.6163525 1.3598687 -0.0505384 @ 0.000115759 0.000112608 -0.000021554 0.000114676 -0.000058296 0.000017696 0.000020027 -0.000291953 0.000037889 -0.000010823 0.000027728 0.000018649 -0.000129807 -0.000058788 0.000016448 -0.000103918 -0.000159858 0.000018660 -0.000112908 0.000102209 0.000002492 -0.000017948 0.000067956 -0.000007056 0.000139258 0.000025383 0.000003197 0.000097633 -0.000065682 -0.000021165 -0.000119486 -0.000259390 -0.000018868 0.000089412 -0.000031282 0.000047391 -0.000089615 0.000423239 -0.000079195 0.000053621 -0.000025870 -0.000014305 0.000001383 0.000002263 0.000000676 -0.000012583 0.000006730 -0.000000970 -0.000079628 0.000041122 0.000012551 0.000014021 0.000062126 0.000007095 0.000023112 0.000039198 0.000008212 0.000016774 0.000007381 -0.000007975 0.000029259 0.000003465 -0.000024739 -0.000006013 0.000035879 -0.000002436 -0.000030882 0.000006913 0.000001621 -0.000001324 -0.000013086 0.000005685 170.10119999999995 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000055847 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27031.inp" -scrdir="/scratch/" chk=000055847-Freq.chk nprocshared=8 mem=31GB #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 000055847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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| 0.000421 0.000088 0.024651 0.009061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.3092043669 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.873741 0.000000 6.660401 2.350333 0.000000 5.664514 2.263970 2.375677 0.000000 1.404139 6.483084 5.398018 4.262864 0.000000 4.238424 3.657013 3.040577 1.426323 2.837680 0.000000 2.499966 5.998118 5.442502 3.739596 1.417045 2.459668 0.000000 2.388404 5.800527 4.319042 3.769580 1.417100 2.443809 2.448655 0.000000 3.762928 4.655815 4.432283 2.432923 2.443618 1.415652 1.411245 2.811277 0.000000 3.695728 4.413893 2.965517 2.501203 2.456092 1.421619 2.838821 1.405306 2.449451 0.000000 1.475802 8.800982 7.860121 6.540578 2.464412 5.154566 2.901110 3.739834 4.311501 4.918913 0.000000 2.410627 10.195189 9.069997 7.950062 3.730410 6.538365 4.398908 4.789293 5.801890 6.104709 1.526221 0.000000 6.610859 1.417892 1.256456 1.376328 5.247656 2.515673 4.965774 4.442221 3.748573 3.040865 7.643230 8.977974 0.000000 2.797281 6.812808 6.468418 4.596849 2.195597 3.440516 1.093508 3.450512 2.164366 3.932109 2.602171 4.118041 5.895021 0.000000 2.565280 6.540839 4.767215 4.670952 2.164263 3.441582 3.431111 1.094278 3.905391 2.176300 4.037754 4.777476 5.136520 4.346620 0.000000 4.660677 4.620559 4.936848 2.646141 3.434210 2.181743 2.168777 3.908842 1.097577 3.446195 4.963005 6.487019 4.021079 2.475703 5.002914 0.000000 4.562590 4.171620 2.250047 2.749377 3.446886 2.180722 3.930828 2.174538 3.438909 1.092010 5.880042 6.962669 2.755479 5.024080 2.517235 4.348975 0.000000 2.121182 8.722184 7.956861 6.476269 2.744264 5.153265 2.836228 4.065348 4.182825 5.100965 1.109947 2.188528 7.639431 2.350906 4.500533 4.703082 6.102455 0.000000 2.121566 8.739867 7.973505 6.492318 2.752592 5.167953 2.847453 4.074707 4.196788 5.113582 1.109956 2.188381 7.656333 2.359096 4.507203 4.717152 6.115144 1.802850 0.000000 6.186057 2.292285 3.221122 1.022016 4.790446 2.100660 3.984690 4.544073 2.576244 3.395022 6.878556 8.351609 2.032689 4.656276 5.520757 2.342068 3.758026 6.719459 6.735394 0.000000 3.383770 10.969722 9.991771 8.707974 4.599059 7.325119 5.029800 5.769910 6.438407 7.032669 2.170583 1.105219 9.811299 4.528645 5.842213 6.989963 7.941773 2.537305 2.531803 9.014083 0.000000 2.659406 10.422382 9.168179 8.211632 3.999375 6.797201 4.822849 4.887077 6.184097 6.235487 2.175492 1.103324 9.165153 4.666662 4.728662 6.934168 7.015227 3.105135 2.535426 8.677986 1.792574 0.000000 2.666236 10.413167 9.161527 8.204133 3.999642 6.791465 4.818960 4.887699 6.177813 6.232789 2.176108 1.103257 9.157434 4.662491 4.732727 6.926224 7.012855 2.531549 3.105496 8.669523 1.792799 1.788556 0.000000 8.575727 0.990791 2.409551 3.115153 7.208685 4.435346 6.845672 6.388524 5.544372 4.983329 9.586558 10.938223 1.965132 7.708592 7.018069 5.582531 4.541293 9.543901 9.561963 3.270834 11.756746 11.123240 11.114012 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,11,9,10,7,8,6,5,13,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s7;s8;s9;s10;s11;s11;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.2554123 0.2874875 0.2650621 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= 5050 NPrTT= 25957 LenC2= 4508 LenP2D= 15378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.43D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 147 147 147 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.930963805244 -628.872600115175 0.058363690069 -629.097664134198 -0.225064019023 -629.094523795130 0.003140339067 -629.173037319560 -0.078513524430 -629.213371626455 -0.040334306895 -629.213755119194 -0.000383492739 -629.213867260845 -0.000112141650 -629.213882178005 -0.000014917160 -629.213884457194 -0.000002279189 -629.213862327000 0.000022130194 -629.213862290621 0.000000036379 -629.213862410809 -0.000000120188 -629.213862429831 -0.000000019022 -629.213862436361 -0.000000006530 -629.213862436477 -0.000000000115 -629.213862436508 -0.000000000031 -629.213862436525 -0.000000000017 -629.213862437 18 6.262575002221e+02 -2.951066991486e+03 9.552864244609e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408924. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 3.77D+02 1.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.11D+02 2.55D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 4.55D-01 9.80D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 3.27D-04 2.71D-03. 51 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 4.18D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 2.17D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 6.06D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.490 -2.944 111.259 -0.107 -0.003 56.502 317.899 -4.046 244.508 -0.347 -0.049 84.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.500S 2017-05-24T22:48:20.000+02:00 -18.80635 -18.78853 -18.75563 -14.05170 -10.05723 -9.96272 -9.95787 -9.95624 -9.91655 -9.91243 -9.90492 -9.90447 -9.89484 -1.01735 -0.96451 -0.93363 -0.87780 -0.77617 -0.70958 -0.68356 -0.67234 -0.60282 -0.57510 -0.56279 -0.52514 -0.51264 -0.48633 -0.46646 -0.43076 -0.41969 -0.41250 -0.40742 -0.39920 -0.38127 -0.36554 -0.35431 -0.35362 -0.34766 -0.34044 -0.32967 -0.31814 -0.30055 -0.28036 -0.26974 -0.24740 -0.23464 -0.23082 -0.18051 -0.04268 -0.03934 0.00838 0.03677 0.05194 0.06271 0.08350 0.08839 0.10689 0.10914 0.12132 0.14512 0.15355 0.15934 0.16071 0.16614 0.17407 0.18208 0.18347 0.19796 0.21460 0.22695 0.25081 0.26041 0.26618 0.26808 0.27350 0.27954 0.29230 0.29749 0.30689 0.30718 0.31763 0.33201 0.33592 0.35690 0.37770 0.38167 0.38567 0.39449 0.40047 0.41008 0.42972 0.43261 0.43660 0.45755 0.47531 0.49250 0.50086 0.52026 0.54848 0.56849 0.59297 0.61020 0.62258 0.63685 0.64334 0.65316 0.68721 0.73097 0.74955 0.78453 0.79326 0.81517 0.83426 0.83821 0.86381 0.89092 0.90870 0.92688 0.94595 0.94969 0.96306 1.01753 1.03101 1.04700 1.06523 1.06722 1.07651 1.09000 1.14311 1.17079 1.22652 1.27435 1.30982 1.33774 1.38875 1.46434 1.59086 1.68851 1.80243 22.26635 22.36923 22.49779 22.53715 22.57307 22.62270 22.62549 22.70530 22.77265 31.48169 41.45491 41.52628 41.56737 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.264755 -0.467745 -0.273914 -0.438980 0.343951 0.481459 -0.329816 -0.365330 -0.444699 -0.330056 -0.244048 -0.684557 0.193402 0.246099 0.250888 0.219282 0.299558 0.206295 0.206354 0.333910 0.206466 0.232908 0.232721 0.390607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.264755 -0.077138 -0.273914 -0.105069 0.343951 0.481459 -0.083718 -0.114442 -0.225418 -0.030497 0.168601 -0.012462 0.193402 0.00000 6.04468244e-01 -1.36613784e+00 4.30862383e-03 1.98489539e+02 -2.94365094e+00 1.11259291e+02 -1.06517977e-01 -2.66171948e-03 5.65018326e+01 -5.8566 -5.1199 -0.0007 0.0004 0.0008 8.7824 37.5247 61.1751 89.0935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4062 61.1698 89.0878 105.7092 115.6977 173.1045 187.3709 247.3210 267.8621 323.4631 372.1418 386.3100 415.0305 440.4617 479.6654 523.1386 545.1526 618.5633 643.4256 649.3222 696.1643 719.2801 753.9887 797.2679 829.2610 838.8949 849.7380 902.7647 919.6323 950.8310 980.3302 1000.5348 1037.7957 1092.5012 1116.2815 1127.1473 1134.9977 1182.3725 1219.6077 1252.0559 1258.9044 1277.1325 1312.7116 1360.0885 1381.2920 1400.0688 1428.0246 1461.0398 1476.5979 1487.4540 1502.1936 1522.7535 1594.3520 1633.2213 1688.0528 2949.2750 2996.8481 3006.9396 3094.2527 3105.8206 3118.2931 3161.1524 3164.3920 3188.6629 3547.2215 3589.7931 4.5364 5.1681 5.8207 4.5413 1.8195 5.1118 5.7040 1.1791 4.6748 6.8260 5.8631 4.0743 3.0513 4.7121 1.1014 2.3287 4.9636 6.5161 1.3133 6.3911 5.2785 3.6889 4.6495 1.3483 1.1109 5.2137 1.4900 3.3005 1.3832 9.8581 1.3074 2.7429 2.8231 1.8658 2.1553 1.3171 1.4327 1.2809 2.2558 1.7304 1.1465 2.8578 1.3537 1.5169 3.6004 1.3047 3.8440 1.0401 1.0864 1.1383 1.9594 2.5246 5.2303 6.3610 7.6738 1.0551 1.0362 1.1075 1.0989 1.1013 1.0896 1.0901 1.0938 1.0958 1.0762 1.0652 0.0037 0.0114 0.0272 0.0299 0.0144 0.0902 0.1180 0.0425 0.1976 0.4208 0.4784 0.3582 0.3097 0.5386 0.1493 0.3755 0.8691 1.4690 0.3203 1.5876 1.5072 1.1245 1.5573 0.5050 0.4501 2.1618 0.6339 1.5848 0.6892 5.2511 0.7403 1.6178 1.7914 1.3121 1.5824 0.9859 1.0874 1.0551 1.9769 1.5982 1.0706 2.7463 1.3744 1.6533 4.0473 1.5068 4.6185 1.3081 1.3957 1.4839 2.6050 3.4491 7.8334 9.9969 12.8835 5.4074 5.4831 5.9001 6.1990 6.2592 6.2425 6.4181 6.4528 6.5645 7.9783 8.0877 0.6140 1.6590 0.2085 0.5793 3.2965 4.4037 0.2080 0.6709 1.8203 0.5787 6.7186 3.0084 0.2022 9.2421 221.0630 11.5121 51.1537 8.4784 15.2725 4.8162 47.8347 1.2776 0.0254 53.2511 0.0877 16.6661 70.3720 50.0624 3.0277 138.4756 1.5773 1.8556 76.1244 422.8866 2.5265 19.0963 4.5224 65.5587 243.9765 11.6745 0.0395 2.7334 1.8619 1.0199 85.9130 55.1246 8.6810 11.8781 45.4540 38.1105 26.2843 525.6698 50.6498 0.4860 389.1052 43.9461 26.8516 40.0783 29.6972 34.7049 21.5571 4.8886 11.3922 3.9391 33.8195 83.2211 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 0.31 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 -0.17 -0.16 0.04 0.11 0.15 -0.04 0.12 0.00 0.00 -0.07 0.00 0.00 0.47 0.15 -0.03 0.31 -0.15 0.03 0.31 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 0.36 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.30 0.00 0.00 -0.21 0.00 0.00 0.25 0.00 0.00 -0.23 0.06 0.15 0.21 -0.07 -0.15 0.21 0.00 0.00 -0.32 0.00 0.00 -0.05 -0.07 -0.16 -0.25 0.07 0.16 -0.25 0.00 0.00 -0.10 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