Gaussian 09 GINC-KIMIK2028 CBGUSER 000183988 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:9,5,11,12,8,7,10,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s5;s2s7;s8;s10s11;s1s3s4;s5;s5;s4;s7;s8;s9;s9;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17533.inp" -scrdir="/scratch/" chk=000183988.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183988 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 5 6 6 7 7 8 8 9 9 9 10 11 11 12 6 13 10 24 13 5 13 16 9 14 15 7 8 10 17 11 18 19 20 21 12 12 22 23 1.3937 1.4078 1.3694 0.9919 1.2067 1.4884 1.3926 1.0227 1.5244 1.1148 1.1173 1.3934 1.4049 1.4033 1.0901 1.3975 1.0854 1.0985 1.0962 1.0979 1.4053 1.3955 1.0916 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 13 4 4 4 9 9 14 1 1 7 6 6 10 6 6 11 5 5 5 19 19 20 2 2 7 8 8 12 10 10 11 1 1 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 24 13 16 16 9 14 15 14 15 15 7 8 8 10 17 17 11 18 18 19 20 21 20 21 21 7 12 12 12 22 22 11 23 23 3 4 4 123.3485 112.1835 118.4125 116.2515 117.7907 112.4847 106.7838 108.8823 110.9378 110.5294 107.0001 124.8967 112.0306 123.0725 116.482 121.5672 121.9495 118.2041 120.1646 121.6313 111.8169 112.5082 110.8884 107.3608 106.8335 107.1321 121.7867 115.5173 122.696 121.1872 119.3286 119.4843 118.3583 119.7712 121.8705 125.0279 105.9196 128.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 13 13 6 6 24 24 13 13 13 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 1 1 8 8 1 1 7 7 6 6 17 17 6 6 18 18 2 2 7 7 8 8 22 22 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 13 13 10 10 5 5 5 5 5 5 13 13 13 13 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 8 3 4 7 12 9 14 15 9 14 15 1 3 1 3 19 20 21 19 20 21 19 20 21 10 17 10 17 11 18 11 18 2 12 2 12 12 22 12 22 11 23 11 23 10 23 10 23 -0.0484 179.8056 10.1574 -166.7146 -0.1683 179.8025 89.0802 -148.9954 -33.7871 -59.9964 61.928 177.1364 -159.1491 24.1455 -10.5472 172.7474 -62.1507 58.7661 178.7288 178.3127 -60.7705 59.1922 59.787 -179.2962 -59.3335 179.7852 -0.6296 -0.0533 179.5319 -179.8032 0.1216 0.0539 179.9787 179.9702 0.0015 0.3867 -179.5819 -0.0014 179.9762 -179.9251 0.0525 -179.9233 0.0499 0.0472 -179.9797 -0.0467 179.9807 179.9757 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 4581 LenP2D= 15599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.88D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00443 0.00552 0.00659 0.01714 0.01806 0.02032 0.02045 0.02057 0.02066 0.02079 0.02087 0.02091 0.02126 0.02136 0.02158 0.04129 0.05396 0.05551 0.05683 0.06875 0.09596 0.12667 0.15645 0.15987 0.16000 0.16000 0.16002 0.16037 0.16051 0.16084 0.16711 0.21733 0.22015 0.22182 0.23545 0.23786 0.24792 0.25100 0.25488 0.27018 0.29782 0.31993 0.32115 0.33851 0.33983 0.34183 0.34655 0.34719 0.35110 0.35299 0.36034 0.38879 0.41430 0.42097 0.43868 0.45011 0.45084 0.45816 0.46145 0.46823 0.49230 0.51647 0.52957 0.61868 0.91928 RFO step: Lambda=-1.35104633D-08. 1 2 3 0.00174870 0.00000187 0.00000000 0.00000118 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D49 2.68981 2.69265 2.65642 1.87005 2.37350 2.78088 2.59473 1.92931 2.91598 2.09209 2.08425 2.67064 2.67040 2.67607 2.06582 2.66753 2.06566 2.08570 2.08957 2.08865 2.66923 2.66595 2.06945 2.06583 2.17091 1.93284 2.13600 2.09776 2.04815 1.96848 1.90208 1.86116 1.92407 1.92623 1.87871 2.17841 1.98203 2.12274 2.05862 2.09758 2.12698 2.07405 2.08338 2.12576 1.93185 1.94622 1.92108 1.89018 1.89082 1.88202 2.11867 2.03884 2.12568 2.11450 2.08361 2.08507 2.07078 2.08348 2.12892 2.20458 1.86941 2.20920 0.02187 -3.12325 0.01225 -3.12627 0.00106 -3.14057 1.92470 -2.21569 -0.19232 -1.16122 0.98158 3.00495 -3.11006 0.03461 -0.02264 3.12203 -1.05369 1.05179 3.13975 3.09903 -1.07867 1.00928 1.02595 3.13143 -1.06380 3.13866 -0.00598 0.00087 3.13941 -3.13848 0.00259 -0.00029 3.14078 3.14070 -0.00085 0.00221 -3.13934 -0.00033 3.14116 -3.14139 0.00010 -3.14130 0.00039 0.00025 -3.14125 0.00035 -3.14134 -3.14114 0.00036 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00006 0.00005 -0.00002 0.00010 -0.00003 -0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00105 0.00087 -0.00020 -0.00022 0.00179 0.00181 0.00177 0.00117 0.00119 0.00114 0.00001 -0.00017 0.00061 0.00044 0.00002 0.00000 0.00000 -0.00006 -0.00009 -0.00009 0.00001 -0.00002 -0.00002 -0.00014 -0.00043 -0.00004 -0.00033 0.00014 0.00012 0.00005 0.00002 -0.00002 0.00000 0.00027 0.00030 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00005 0.00001 -0.00006 -0.00003 0.00006 -0.00004 -0.00003 0.00005 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00137 -0.00106 0.00052 0.00046 -0.00030 -0.00017 0.00077 0.00074 0.00075 0.00076 0.00074 0.00075 0.00017 0.00011 0.00018 0.00011 -0.00016 -0.00016 -0.00018 -0.00019 -0.00019 -0.00021 -0.00020 -0.00020 -0.00022 0.00027 0.00054 -0.00005 0.00021 -0.00032 -0.00026 -0.00003 0.00003 0.00021 0.00007 -0.00006 -0.00020 0.00009 0.00002 0.00004 -0.00004 -0.00014 -0.00013 -0.00001 0.00001 -0.00008 -0.00009 0.00000 -0.00002 0.00001 -0.00007 -0.00003 0.00000 -0.00002 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00009 -0.00005 -0.00001 -0.00006 0.00015 -0.00007 -0.00006 0.00009 -0.00006 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00006 0.00004 -0.00002 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00135 -0.00114 0.00157 0.00133 -0.00050 -0.00039 0.00256 0.00255 0.00252 0.00193 0.00193 0.00190 0.00018 -0.00006 0.00079 0.00055 -0.00014 -0.00016 -0.00018 -0.00026 -0.00027 -0.00030 -0.00020 -0.00021 -0.00024 0.00013 0.00011 -0.00009 -0.00011 -0.00018 -0.00014 0.00002 0.00005 0.00019 0.00007 0.00021 0.00010 0.00007 0.00002 0.00004 -0.00002 -0.00010 -0.00012 0.00001 -0.00001 -0.00009 -0.00007 -0.00003 -0.00002 2.68982 2.69259 2.65638 1.87005 2.37349 2.78084 2.59477 1.92931 2.91593 2.09213 2.08424 2.67065 2.67040 2.67608 2.06582 2.66754 2.06566 2.08571 2.08959 2.08864 2.66925 2.66595 2.06945 2.06583 2.17090 1.93288 2.13609 2.09771 2.04814 1.96843 1.90223 1.86110 1.92401 1.92632 1.87864 2.17839 1.98204 2.12275 2.05863 2.09760 2.12695 2.07404 2.08337 2.12577 1.93191 1.94625 1.92106 1.89012 1.89083 1.88199 2.11868 2.03885 2.12565 2.11450 2.08362 2.08507 2.07080 2.08346 2.12893 2.20457 1.86941 2.20920 0.02052 -3.12440 0.01383 -3.12494 0.00056 -3.14096 1.92726 -2.21313 -0.18980 -1.15929 0.98351 3.00684 -3.10987 0.03455 -0.02185 3.12257 -1.05383 1.05163 3.13957 3.09877 -1.07895 1.00899 1.02575 3.13122 -1.06403 3.13879 -0.00587 0.00078 3.13930 -3.13866 0.00244 -0.00028 3.14083 3.14089 -0.00077 0.00242 -3.13924 -0.00026 3.14118 -3.14135 0.00009 -3.14140 0.00027 0.00027 -3.14125 0.00026 -3.14141 -3.14118 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.005858 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.439893e-08 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 5 6 6 7 7 8 8 9 9 9 10 11 11 12 6 13 10 24 13 5 13 16 9 14 15 7 8 10 17 11 18 19 20 21 12 12 22 23 1.4234 1.4249 1.4057 0.9896 1.256 1.4716 1.3731 1.0209 1.5431 1.1071 1.1029 1.4132 1.4131 1.4161 1.0932 1.4116 1.0931 1.1037 1.1058 1.1053 1.4125 1.4108 1.0951 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 10 5 5 13 4 4 4 9 9 14 1 1 7 6 6 10 6 6 11 5 5 5 19 19 20 2 2 7 8 8 12 10 10 11 1 1 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 24 13 16 16 9 14 15 14 15 15 7 8 8 10 17 17 11 18 18 19 20 21 20 21 21 7 12 12 12 22 22 11 23 23 3 4 4 124.3837 110.7435 122.3838 120.193 117.3502 112.7858 108.981 106.6369 110.241 110.3647 107.642 124.8138 113.5618 121.6241 117.9502 120.1824 121.8671 118.8341 119.369 121.7969 110.6868 111.5101 110.0699 108.2996 108.336 107.8317 121.3909 116.8167 121.7924 121.1522 119.3822 119.4656 118.647 119.3749 121.9781 126.3131 107.109 126.5776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 6 6 24 24 13 13 13 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 1 1 8 8 1 1 7 7 6 6 17 17 6 6 18 18 2 2 7 7 8 8 22 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 13 13 10 10 5 5 5 5 5 5 13 13 13 13 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 8 3 4 7 12 9 14 15 9 14 15 1 3 1 3 19 20 21 19 20 21 19 20 21 10 17 10 17 11 18 11 18 2 12 2 12 12 22 12 22 11 23 11 23 10 23 10 1.2529 -178.9493 0.702 -179.1223 0.0608 -179.9416 110.277 -126.9496 -11.0193 -66.5329 56.2404 172.1707 -178.1931 1.9832 -1.2972 178.879 -60.3722 60.2629 179.8942 177.5613 -61.8035 57.8277 58.7826 179.4178 -60.951 179.8319 -0.3426 0.0496 179.8751 -179.8219 0.1482 -0.0169 179.9532 179.949 -0.0484 0.1265 -179.8709 -0.0189 179.9753 -179.9883 0.006 -179.983 0.0223 0.0145 -179.9802 0.02 -179.9854 -179.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,5,11,12,8,7,10,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s5;s2s7;s8;s10s11;s1s3s4;s5;s5;s4;s7;s8;s9;s9;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883802 0.000000 2.321202 4.818077 0.000000 2.235331 6.652659 2.347079 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7.339387 2.431777 2.835113 1.411598 8.142415 2.428177 0.000000 4.241456 2.400564 5.327627 6.434858 7.734857 2.823078 2.471472 2.458300 8.586180 1.412497 1.410762 0.000000 1.424891 5.390267 1.256002 1.373070 2.493043 2.519342 3.035052 3.729207 3.518170 4.444798 4.938871 5.245212 0.000000 4.278359 8.480190 3.726836 2.109733 1.107086 5.610712 6.209527 6.591670 2.188320 7.613488 7.922573 8.385162 3.238778 0.000000 3.912603 7.340566 2.448993 2.076390 1.102938 5.032274 5.274804 6.257578 2.186789 6.672369 7.461302 7.656860 2.533780 1.783882 0.000000 2.306774 7.189638 3.221764 1.020948 2.172335 3.725495 4.735510 4.411759 2.910806 6.056474 5.811265 6.526315 2.053227 2.519422 3.006136 0.000000 2.784477 2.738958 2.168649 4.122585 5.024557 2.178476 1.093185 3.453342 5.967140 2.198874 3.928224 3.467862 2.751603 5.775960 4.611430 4.712397 0.000000 2.542687 5.316258 4.843721 4.526437 5.997280 2.169536 3.447564 1.093101 6.713380 3.911247 2.193979 3.456615 3.966317 6.463765 6.406732 4.106274 4.340753 0.000000 4.450101 8.176654 3.704948 2.790379 2.191458 5.602022 6.059309 6.609483 1.103703 7.395278 7.845115 8.205121 3.447246 3.106758 2.529045 3.269066 5.593292 6.587112 0.000000 4.753501 9.203103 4.649142 2.803021 2.203407 6.106263 6.874792 6.899450 1.105754 8.239291 8.258797 8.867664 3.983767 2.561928 3.113606 2.802617 6.579465 6.610681 1.790877 0.000000 5.571208 9.458928 4.646119 3.456435 2.184769 6.845751 7.311783 7.881572 1.105267 8.705863 9.181159 9.563204 4.427740 2.514574 2.534347 3.909180 6.759290 7.792013 1.790894 1.786842 0.000000 4.542421 4.568196 6.387605 6.758745 8.202752 3.424113 3.930214 2.169965 8.960205 3.421775 1.095103 2.170117 5.877696 8.740461 8.409090 6.514226 5.023313 2.524983 8.684518 8.976305 10.023984 0.000000 5.334607 2.600483 6.332557 7.524458 8.811644 3.916015 3.451302 3.458002 9.655772 2.169115 2.195182 1.093188 6.319318 9.464131 8.699097 7.617240 4.359415 4.376203 9.243395 9.945839 10.625492 2.528528 0.000000 4.963548 0.989588 4.425395 6.487830 7.337407 3.909572 2.509880 4.690283 8.233927 1.985123 4.409562 3.241493 5.116575 8.079536 6.807362 7.049281 2.365262 5.764895 7.756660 8.888179 8.968165 5.369968 3.572380 0.000000 1.9945515 0.3433004 0.3005773 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 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= 4549 LenP2D= 15417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.13D-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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.897967371629 -628.873054862104 0.024912509525 -629.095688921232 -0.222634059128 -629.074726193943 0.020962727290 -629.171594352256 -0.096868158314 -629.197406645792 -0.025812293536 -629.197950036199 -0.000543390407 -629.198066261527 -0.000116225329 -629.198072546117 -0.000006284590 -629.198096455416 -0.000023909298 -629.198096360805 0.000000094611 -629.198096649029 -0.000000288225 -629.198096690221 -0.000000041191 -629.198096699125 -0.000000008904 -629.198096699844 -0.000000000719 -629.198096699880 -0.000000000036 -629.198096699880 0.000000000000 -629.198096700 17 6.267943081493e+02 -2.993758698057e+03 9.763146520184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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. 1.35666331e+00 -3.87749175e-01 1.21095589e-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 0.010728058 -0.008939326 -0.000125299 -0.011856585 0.027424199 -0.003218050 -0.005961195 0.068999662 0.002889249 0.005245453 0.017871322 0.011223472 0.000103159 0.000854067 -0.017593353 0.002589360 -0.011659439 0.002704351 -0.003697213 0.007205448 -0.001286751 -0.002079203 -0.000533478 0.000317098 0.002755692 0.002387929 0.007464161 -0.001239399 -0.009693440 0.000941105 -0.005262353 -0.011202929 0.001631845 -0.002472093 0.001239329 -0.000056050 0.021672865 -0.069532865 -0.010275179 -0.002016718 0.002984694 0.004263003 -0.001576941 -0.009633093 0.001184700 -0.004689630 0.000005608 -0.001678407 -0.000082909 0.000624224 0.000314485 0.003801072 -0.003129555 0.000278649 -0.004267700 0.001714590 0.001320534 0.001010895 -0.006683696 -0.000236862 0.004643476 0.002835633 -0.000734526 -0.001544960 -0.002230918 0.000299188 -0.004281412 0.001344024 0.000032408 -0.001521719 -0.002251988 0.000340229 0.069532865 0.013415518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.208433312641 -629.208504089906 -0.000070777265 -629.208560231438 -0.000056141532 -629.208559435784 0.000000795654 -629.208560629334 -0.000001193550 -629.208560638150 -0.000000008816 -629.208560672306 -0.000000034156 -629.208560676314 -0.000000004008 -629.208560676362 -0.000000000048 -629.208560676378 -0.000000000016 -629.208560676381 -0.000000000003 -629.208560676 11 6.262380946483e+02 -2.969299050314e+03 9.644498288384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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 -18.815399 -18.789874 -18.754673 -14.038379 -10.057004 -9.975272 -9.968958 -9.946219 -9.910611 -9.904547 -9.902406 -9.900124 -9.899535 -1.017447 -0.967762 -0.943403 -0.862850 -0.776493 -0.707987 -0.677378 -0.675243 -0.609674 -0.573154 -0.555782 -0.539946 -0.505259 -0.483974 -0.449021 -0.439087 -0.421042 -0.409658 -0.406011 -0.392255 -0.382529 -0.370232 -0.353945 -0.341716 -0.340581 -0.335690 -0.322178 -0.318246 -0.316048 -0.299283 -0.270890 -0.235691 -0.232509 -0.213791 -0.192808 -0.040277 -0.027555 -0.003763 0.037835 0.049054 0.063444 0.092617 0.097132 0.102777 0.106569 0.141243 0.145806 0.150218 0.153624 0.160671 0.162577 0.164606 0.178838 0.190123 0.193233 0.218331 0.227856 0.232749 0.239833 0.256691 0.265650 0.277767 0.283281 0.294017 0.301087 0.315220 0.319501 0.336237 0.337695 0.337849 0.361378 0.367259 0.369574 0.387600 0.397958 0.398913 0.406010 0.415564 0.419229 0.431463 0.447163 0.475623 0.481541 0.514422 0.527090 0.536903 0.572854 0.581335 0.602741 0.624012 0.626883 0.654540 0.665155 0.691333 0.695589 0.716796 0.743153 0.776278 0.808351 0.838111 0.845538 0.871836 0.874275 0.883576 0.919588 0.949915 0.958029 0.976507 1.006981 1.022908 1.037182 1.058073 1.068547 1.079508 1.091941 1.121576 1.152992 1.187996 1.240037 1.304746 1.349957 1.409369 1.448614 1.668232 1.700708 1.744470 22.263106 22.361308 22.508981 22.532226 22.551508 22.611193 22.646928 22.676033 22.768838 31.469225 41.507417 41.523483 41.535490 29.115433 29.116964 29.117489 22.045720 15.959997 15.957727 15.957174 15.959526 15.956360 15.953300 15.954655 15.954850 15.957365 2.445649 2.580007 2.749933 2.043793 1.605064 1.579557 1.675425 1.747057 1.689988 1.564484 1.627864 1.644828 1.578217 1.727039 1.270923 1.371634 1.455243 1.511445 1.654144 1.552053 1.486211 1.302607 1.336129 1.334856 1.389430 2.264061 1.429253 1.297633 1.682893 2.214980 1.716474 2.433059 1.886976 1.579692 1.683889 1.662059 1.650610 2.286820 1.467656 2.394235 1.476358 1.155055 1.173896 1.942327 1.850384 1.204640 1.336069 1.428470 1.075064 1.482475 1.282383 1.465896 2.289572 1.628667 1.704971 1.222368 1.393747 1.082805 1.300102 1.371310 1.327872 1.265745 1.904455 1.565217 1.572081 1.612824 1.353086 1.837875 1.430234 1.903367 2.022119 1.763499 1.521102 1.746935 1.829692 2.175395 1.846048 2.374471 2.310941 1.982790 1.577819 1.479994 2.845656 2.569599 2.164492 2.474325 2.262550 2.170899 2.487187 1.987806 2.899002 2.279073 2.292094 2.652264 2.966808 2.490301 2.657887 2.421028 2.714082 2.958816 2.886217 3.064988 2.772897 2.952969 2.881715 2.986477 2.930938 2.909628 2.626785 2.739506 2.549487 2.835882 2.512883 2.642103 2.799562 2.829969 2.590448 2.930409 2.628327 2.926889 3.116547 3.563663 2.953442 5.059045 5.143041 5.226983 57.408708 57.394603 57.408882 57.405465 57.404122 57.379546 57.395014 57.398292 57.382413 80.073687 105.845512 105.848777 105.842755 6.262380946483D+02 PT1290.200S 2017-10-14T17:05:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.319868 -0.429534 -0.235122 -0.359077 -0.364832 0.422212 -0.536137 -0.456216 -0.658689 0.345231 -0.147106 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-0.91266 -0.46851 -0.88299 0.62811 0.35402 0.88264 -0.64200 -0.53106 -0.02914 0.36268 -0.11039 -0.57921 -0.09087 -0.25336 0.11188 0.00617 0.29813 0.01201 -0.33769 -0.08998 -0.05528 -0.01903 0.16207 -0.21145 0.07618 0.25652 -0.01251 -0.01071 -0.00394 0.05710 -0.01591 0.00131 -0.05589 0.02139 0.00660 -0.00188 -0.00841 -0.00321 -0.00543 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 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 1.13229 0.85942 0.94219 0.89008 0.99909 1.17485 1.27372 0.21224 0.37029 0.48348 1.13231 0.85944 0.94865 0.89977 1.16486 0.97607 1.31283 0.40563 0.20998 0.52999 1.13251 0.85921 0.97242 0.85246 1.27753 1.03021 1.08091 0.43111 0.23358 0.41102 1.15911 0.83124 0.82243 0.69703 0.94691 0.98375 1.19416 0.08359 0.16677 0.48296 1.17431 0.81433 0.73290 0.62108 0.80830 0.91373 0.91238 0.07369 0.17758 0.11716 1.17448 0.81402 0.77742 0.29949 0.72593 0.96743 0.82761 -0.07795 -0.12401 0.19910 1.17425 0.81413 0.73970 0.56181 0.90536 0.93188 0.82518 0.04302 0.23085 0.27844 1.17432 0.81415 0.74618 0.55295 0.91578 0.91638 0.80453 0.08769 0.17052 0.25717 1.17426 0.81440 0.72754 0.67283 0.90928 0.92116 0.87553 0.19390 0.21241 0.14357 1.17448 0.81399 0.77640 0.32088 0.91016 0.80985 0.80099 -0.06830 -0.07149 0.19942 1.17442 0.81418 0.75717 0.50799 0.91736 0.93259 0.75217 -0.02199 0.07580 0.24635 1.17433 0.81416 0.74843 0.54331 0.94023 0.89460 0.79952 0.16360 0.04638 0.25077 1.17454 0.81436 0.80058 0.13742 0.83589 0.83669 0.78928 0.08065 0.08833 0.15791 0.51427 0.26515 0.50881 0.23725 0.48991 0.18469 0.50164 0.19657 0.51216 0.23568 0.50885 0.25601 0.51026 0.28239 0.50862 0.27068 0.51576 0.25444 0.51098 0.23636 0.48359 0.15832 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 -0.337634 -0.439510 -0.280962 -0.367948 -0.345459 0.416478 -0.504620 -0.439675 -0.644862 0.333613 -0.156036 -0.375344 0.284348 0.220585 0.253941 0.325403 0.301790 0.252160 0.235139 0.207353 0.220699 0.229797 0.252655 0.358090 0.00000 1.41842795e+00 -5.71003818e-01 6.99975837e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6053 -1.4513 0.1779 3.8905 -65.4909 -70.0564 -79.8227 -0.7925 0.0123 -0.7277 6.2991 1.7336 -8.0327 -0.7925 0.0123 -0.7277 86.5078 -11.2467 -5.7078 -16.6737 -30.0038 0.3369 6.4000 -0.5827 -1.9922 3.5560 -3649.0902 -558.6906 -164.3007 30.8004 -124.1313 -160.4799 0.9118 -105.2893 17.2831 -711.3521 -703.2509 -144.9971 1.6925 -29.9561 -44.6188 0 -629.2085607 3.305E-9 1.341E-5 4.6832219,1.2888977,-5.9721196,-0.5891897,0.0091583,-0.5409996 C01 [X(C9H11N1O3)] 1.4184279 -0.5710038 0.0699976 @ 0.000015160 0.000022418 0.000059300 0.000014250 -0.000011799 -0.000013711 -0.000000719 -0.000001548 -0.000001391 0.000027032 0.000009267 0.000005179 -0.000006308 -0.000009915 0.000001140 0.000000941 -0.000014289 -0.000039100 0.000008862 -0.000004165 0.000022230 -0.000003844 0.000000878 -0.000006614 0.000000328 0.000000113 -0.000014641 -0.000016370 0.000034289 0.000006108 -0.000003401 0.000002225 0.000008864 0.000004688 -0.000013347 0.000002715 -0.000033641 -0.000015123 -0.000031049 0.000004361 0.000000642 -0.000002028 -0.000003048 -0.000006565 -0.000003063 -0.000002864 -0.000002303 0.000000011 -0.000000387 0.000004297 -0.000012125 0.000001566 -0.000000597 0.000004059 -0.000000310 0.000002025 0.000004495 -0.000000732 -0.000003497 0.000006064 0.000000276 -0.000001205 -0.000005506 -0.000001829 0.000001254 0.000006600 -0.000001903 0.000004646 0.000001565 -0.000002108 0.000002299 0.000000898 170.10119999999995 AuxInfo=1/0/N:9,5,11,12,8,7,10,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s5;s2s7;s8;s10s11;s1s3s4;s5;s5;s4;s7;s8;s9;s9;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000183988 EM64L-G09RevD.01 14-Oct-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:9,5,11,12,8,7,10,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s5;s2s7;s8;s10s11;s1s3s4;s5;s5;s4;s7;s8;s9;s9;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5879.inp" -scrdir="/scratch/" chk=000183988-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183988 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| 0.000082 0.000025 0.101630 0.035188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.485334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.4025484188 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:9,5,11,12,8,7,10,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s5;s2s7;s8;s10s11;s1s3s4;s5;s5;s4;s7;s8;s9;s9;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969670 0.000000 2.393226 4.903744 0.000000 2.250954 6.753758 2.349097 0.000000 3.666141 7.753432 2.919355 1.471579 0.000000 1.423385 3.727540 2.976999 3.621560 4.968231 0.000000 2.513993 2.460726 2.882305 4.363534 5.496558 1.413244 0.000000 2.372971 4.223186 4.361548 4.593668 6.033275 1.413114 2.467480 0.000000 4.556386 8.646246 3.923691 2.511069 1.543068 5.849878 6.416321 6.830035 0.000000 3.768825 1.405715 4.252804 5.756176 6.912467 2.424601 1.416115 2.818344 7.804863 0.000000 3.680912 3.691590 5.352494 5.930173 7.339388 2.431777 2.835113 1.411598 8.142415 2.428177 0.000000 4.241455 2.400565 5.327627 6.434858 7.734857 2.823077 2.471471 2.458299 8.586179 1.412497 1.410761 0.000000 1.424891 5.390267 1.256003 1.373070 2.493044 2.519343 3.035052 3.729208 3.518170 4.444798 4.938871 5.245212 0.000000 4.278359 8.480190 3.726835 2.109732 1.107086 5.610712 6.209527 6.591670 2.188320 7.613488 7.922573 8.385161 3.238778 0.000000 3.912603 7.340565 2.448993 2.076391 1.102938 5.032275 5.274804 6.257578 2.186788 6.672369 7.461302 7.656860 2.533780 1.783882 0.000000 2.306774 7.189638 3.221764 1.020948 2.172335 3.725496 4.735510 4.411760 2.910805 6.056475 5.811266 6.526315 2.053227 2.519421 3.006136 0.000000 2.784477 2.738958 2.168649 4.122585 5.024557 2.178477 1.093186 3.453342 5.967139 2.198875 3.928225 3.467863 2.751603 5.775960 4.611430 4.712397 0.000000 2.542687 5.316259 4.843721 4.526437 5.997280 2.169536 3.447563 1.093102 6.713380 3.911247 2.193979 3.456615 3.966317 6.463765 6.406732 4.106274 4.340753 0.000000 4.450101 8.176653 3.704947 2.790379 2.191458 5.602022 6.059309 6.609482 1.103703 7.395278 7.845115 8.205120 3.447246 3.106757 2.529045 3.269065 5.593292 6.587112 0.000000 4.753501 9.203103 4.649142 2.803021 2.203407 6.106264 6.874793 6.899451 1.105754 8.239292 8.258798 8.867664 3.983767 2.561927 3.113606 2.802616 6.579465 6.610681 1.790878 0.000000 5.571209 9.458928 4.646119 3.456435 2.184769 6.845752 7.311784 7.881572 1.105267 8.705863 9.181159 9.563203 4.427740 2.514574 2.534347 3.909179 6.759290 7.792013 1.790894 1.786843 0.000000 4.542421 4.568196 6.387606 6.758745 8.202753 3.424112 3.930214 2.169965 8.960205 3.421775 1.095103 2.170116 5.877696 8.740461 8.409090 6.514227 5.023314 2.524983 8.684518 8.976305 10.023984 0.000000 5.334606 2.600484 6.332557 7.524457 8.811645 3.916014 3.451302 3.458001 9.655772 2.169115 2.195181 1.093188 6.319317 9.464130 8.699097 7.617239 4.359416 4.376203 9.243394 9.945838 10.625491 2.528527 0.000000 4.963548 0.989588 4.425395 6.487830 7.337408 3.909572 2.509881 4.690283 8.233926 1.985124 4.409562 3.241494 5.116575 8.079536 6.807362 7.049281 2.365262 5.764895 7.756660 8.888179 8.968165 5.369968 3.572381 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:9,5,11,12,8,7,10,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s5;s2s7;s8;s10s11;s1s3s4;s5;s5;s4;s7;s8;s9;s9;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9945511 0.3433004 0.3005773 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= 4549 LenP2D= 15417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.13D-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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.910855232099 -628.815942943803 0.094912288296 -629.083228530325 -0.267285586522 -629.073307012988 0.009921517337 -629.167091596209 -0.093784583221 -629.207460720591 -0.040369124383 -629.208316028956 -0.000855308364 -629.208499500826 -0.000183471870 -629.208516347941 -0.000016847116 -629.208519019831 -0.000002671889 -629.208585168240 -0.000066148409 -629.208585240516 -0.000000072276 -629.208585352135 -0.000000111618 -629.208585434441 -0.000000082306 -629.208585443901 -0.000000009460 -629.208585444120 -0.000000000219 -629.208585444152 -0.000000000032 -629.208585444158 -0.000000000006 -629.208585444 18 6.262379891856e+02 -2.969298777667e+03 9.644496546180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408938. 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= 2.79D+02 1.03D+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= 7.76D+01 2.09D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 3.67D-01 7.26D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.88D-04 1.85D-03. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.53D-08 2.41D-05. 7 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 2.95D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 5.48D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.91D-15 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.261 -1.097 121.169 -4.694 -0.403 58.734 273.043 -16.700 261.076 -14.140 0.891 85.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.300S 2017-10-14T17:09:11.000+02:00 -18.81540 -18.78988 -18.75468 -14.03839 -10.05701 -9.97527 -9.96896 -9.94622 -9.91061 -9.90455 -9.90241 -9.90012 -9.89953 -1.01745 -0.96776 -0.94341 -0.86285 -0.77650 -0.70799 -0.67738 -0.67524 -0.60968 -0.57315 -0.55578 -0.53995 -0.50526 -0.48398 -0.44902 -0.43909 -0.42104 -0.40966 -0.40601 -0.39225 -0.38253 -0.37023 -0.35395 -0.34172 -0.34058 -0.33569 -0.32218 -0.31825 -0.31605 -0.29929 -0.27089 -0.23570 -0.23251 -0.21379 -0.19281 -0.04028 -0.02755 -0.00376 0.03783 0.04905 0.06344 0.09261 0.09714 0.10277 0.10657 0.14124 0.14581 0.15022 0.15364 0.16067 0.16258 0.16460 0.17883 0.19013 0.19323 0.21832 0.22784 0.23272 0.23982 0.25670 0.26566 0.27774 0.28327 0.29403 0.30108 0.31522 0.31952 0.33623 0.33768 0.33786 0.36137 0.36724 0.36959 0.38757 0.39797 0.39891 0.40599 0.41557 0.41921 0.43145 0.44713 0.47559 0.48154 0.51442 0.52707 0.53688 0.57285 0.58133 0.60273 0.62400 0.62688 0.65453 0.66512 0.69133 0.69559 0.71678 0.74316 0.77625 0.80831 0.83811 0.84553 0.87184 0.87426 0.88357 0.91958 0.94992 0.95802 0.97651 1.00697 1.02289 1.03717 1.05806 1.06854 1.07952 1.09192 1.12159 1.15298 1.18797 1.24003 1.30475 1.34996 1.40934 1.44860 1.66824 1.70071 1.74446 22.26310 22.36130 22.50898 22.53222 22.55150 22.61120 22.64693 22.67603 22.76883 31.46922 41.50742 41.52348 41.53549 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 -0.337634 -0.439510 -0.280930 -0.367854 -0.345408 0.416483 -0.504644 -0.439712 -0.644833 0.333631 -0.155996 -0.375356 0.284202 0.220563 0.253943 0.325395 0.301802 0.252167 0.235143 0.207341 0.220688 0.229779 0.252649 0.358092 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 -0.337634 -0.081418 -0.280930 -0.042459 0.129098 0.416483 -0.202842 -0.187545 0.018339 0.333631 0.073782 -0.122708 0.284202 0.00000 1.38618796e+00 -6.46607421e-01 -5.84873544e-02 1.72261046e+02 -1.09719326e+00 1.21169289e+02 -4.69357987e+00 -4.02914312e-01 5.87341053e+01 -7.9431 -1.1770 -0.0003 0.0001 0.0007 7.2354 17.1199 36.7379 45.8011 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 16.9914 36.7242 45.7726 97.5483 118.5635 205.9428 220.0035 236.0728 262.0401 300.1348 334.6276 374.0829 408.8571 432.2816 447.4493 515.4540 583.8585 591.9129 596.4241 671.0832 680.1748 685.6688 729.8640 783.4049 789.9408 871.8654 878.3378 883.0070 900.2554 964.9481 974.4859 983.2277 1071.8830 1076.3397 1108.6879 1128.4848 1146.8713 1151.2148 1166.8444 1195.8051 1270.1759 1287.3511 1308.2194 1358.5642 1390.1225 1397.4591 1439.5420 1467.9543 1471.4098 1481.4165 1482.9421 1495.0999 1602.0126 1621.0060 1682.3952 2984.4757 2998.1225 3069.3895 3087.3779 3099.5029 3144.2247 3170.0528 3173.2007 3183.4056 3566.7710 3580.0113 2.9097 4.9949 5.2729 4.5710 3.2939 1.6706 4.8753 4.8717 2.1359 4.8893 4.7887 1.1298 3.0311 3.5793 2.9314 7.5983 1.4747 5.6501 2.6908 5.7347 3.2169 4.2159 4.7607 1.4363 1.4513 1.4809 1.4217 2.5647 3.2248 1.3159 3.5779 5.3794 1.6155 2.5748 2.0482 2.3159 1.7659 1.3089 1.1865 2.2464 3.0333 1.2067 1.3685 1.2885 1.2189 8.5493 3.0195 1.1109 1.0613 1.5466 1.2277 2.0846 6.5439 6.7044 9.6367 1.0358 1.0663 1.0983 1.0976 1.1019 1.0877 1.0926 1.0927 1.0986 1.0772 1.0660 0.0005 0.0040 0.0065 0.0256 0.0273 0.0417 0.1390 0.1600 0.0864 0.2595 0.3159 0.0932 0.2985 0.3941 0.3458 1.1895 0.2962 1.1663 0.5639 1.5217 0.8769 1.1678 1.4942 0.5194 0.5336 0.6633 0.6462 1.1782 1.5398 0.7219 2.0019 3.0640 1.0936 1.7575 1.4833 1.7377 1.3685 1.0220 0.9518 1.8926 2.8833 1.1782 1.3799 1.4012 1.3878 9.8369 3.6867 1.4104 1.3538 1.9998 1.5908 2.7455 9.8950 10.3796 16.0707 5.4360 5.6469 6.0962 6.1644 6.2369 6.3357 6.4694 6.4827 6.5598 8.0738 8.0493 0.7485 2.4370 4.0486 0.5454 1.6646 4.3908 0.6797 1.2498 2.1822 1.1940 19.5774 143.2479 4.6899 11.4835 13.4095 2.4833 95.4598 2.5437 28.7433 5.3939 1.2963 57.6089 2.0777 48.0750 13.1568 48.6055 11.0763 13.8786 15.5854 1.7412 172.1835 7.7874 31.7064 32.7092 11.5255 500.9176 15.1688 109.5325 73.0440 289.2922 147.2087 27.7682 3.1009 3.0935 19.9192 8.8302 56.8407 125.1166 9.1563 218.4373 137.2179 58.0365 154.4033 31.7922 272.0476 27.5115 49.5058 9.1437 35.1102 35.5685 12.0414 12.2313 7.2700 7.7971 39.3954 34.2671 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 -0.04 -0.03 0.05 0.02 0.12 0.03 -0.05 -0.12 0.01 -0.07 -0.02 0.01 -0.07 -0.02 0.00 -0.02 -0.02 0.03 -0.01 0.04 -0.02 -0.01 -0.07 -0.15 0.22 0.14 0.03 0.01 0.06 -0.01 0.01 -0.05 0.01 0.02 0.02 0.01 -0.05 -0.06 0.12 -0.28 0.13 0.03 -0.10 -0.28 0.00 -0.07 0.04 0.04 -0.02 0.06 -0.03 -0.01 -0.11 -0.26 0.42 -0.02 -0.16 0.25 0.41 -0.14 0.20 0.13 -0.03 0.02 -0.08 0.01 0.04 0.03 0.07 0.01 0.14 0.00 0.00 -0.23 0.01 0.00 -0.07 0.04 -0.01 0.27 0.00 0.01 -0.20 0.01 0.01 0.00 0.01 0.00 -0.08 0.01 0.00 -0.14 0.02 0.00 0.08 -0.17 -0.01 0.12 0.02 0.00 -0.03 0.03 0.00 0.19 0.03 0.00 0.14 0.01 0.00 -0.02 0.13 0.02 0.08 0.03 0.01 -0.02 -0.01 0.01 -0.40 0.00 0.00 -0.24 0.03 0.00 0.12 -0.30 -0.01 0.05 -0.20 -0.01 0.15 -0.16 -0.01 0.27 0.04 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