Gaussian 09 GINC-KIMIK2070 CBGUSER 000235351 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11792.inp" -scrdir="/scratch/" chk=000235351.chk nprocshared=4 mem=3GB #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 000235351 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 6 12 7 13 8 14 12 12 15 25 7 8 9 10 11 16 11 17 18 19 20 21 22 23 24 26 27 28 1.3947 1.4118 1.3716 1.4511 1.3631 1.4524 1.2071 1.3966 1.4805 1.0207 1.4215 1.4055 1.3961 1.4174 1.4039 1.0832 1.3865 1.0878 1.0919 1.0937 1.0941 1.0975 1.0955 1.0957 1.0962 1.1023 1.1081 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 7 8 12 12 15 1 1 7 2 2 6 3 3 6 7 7 11 8 8 11 9 9 10 1 1 4 2 2 2 19 19 20 3 3 3 22 22 23 5 5 5 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 14 15 25 25 7 8 8 6 9 9 6 10 10 11 16 16 11 17 17 10 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 116.5851 117.445 118.8038 117.7712 117.9713 115.8897 117.8909 122.6177 119.3021 113.119 126.0047 120.87 128.1004 112.2219 119.6459 118.794 121.5132 119.6926 119.7922 118.4714 121.7342 121.5714 118.9278 119.5006 124.5403 106.2938 128.7467 110.22 110.2682 101.5955 112.07 111.1262 111.0904 110.3747 109.4438 101.63 111.7027 111.7446 111.4928 112.6948 110.4648 108.7911 107.8823 109.0908 107.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 7 7 7 14 14 8 8 8 15 15 25 25 12 12 12 25 25 25 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 6 7 7 16 16 8 8 17 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 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 9 9 9 9 10 10 10 10 6 6 12 12 7 7 13 13 13 8 8 14 14 14 12 12 12 12 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 4 5 6 9 19 20 21 6 10 22 23 24 1 4 1 4 26 27 28 26 27 28 2 9 2 9 3 10 3 10 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -84.7493 100.2921 -15.2528 171.6248 176.4848 -4.4332 63.6491 -60.6047 -178.4675 -9.4215 172.6619 58.4289 -64.8994 177.1089 -165.7158 21.5501 -18.7428 168.5231 89.3199 -31.4319 -149.5643 -58.3317 -179.0835 62.7841 5.587 -173.5478 -179.282 1.5832 -4.7908 172.99 -179.681 -1.9002 -179.5821 0.5654 -0.5657 179.5818 179.3519 -1.1829 1.2382 -179.2966 -0.1226 -179.9717 179.7327 -0.1165 -0.2138 179.6344 -179.6611 0.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6299 LenP2D= 21061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00559 0.00727 0.01018 0.01108 0.01583 0.01754 0.01856 0.01923 0.01972 0.01994 0.02061 0.02070 0.02089 0.02124 0.02167 0.02170 0.02384 0.06653 0.07111 0.07558 0.09949 0.10088 0.10604 0.10652 0.15276 0.15760 0.15971 0.15997 0.15999 0.16002 0.16003 0.16042 0.16055 0.16077 0.16112 0.16277 0.17247 0.21885 0.22077 0.23225 0.23947 0.24372 0.24907 0.24937 0.25040 0.25179 0.27092 0.27721 0.32830 0.33273 0.33434 0.33954 0.34087 0.34174 0.34226 0.34317 0.34362 0.34496 0.34606 0.35080 0.35723 0.37186 0.38154 0.38941 0.39238 0.40217 0.41449 0.44160 0.44324 0.45127 0.45608 0.46796 0.48225 0.51036 0.51429 0.64964 0.92084 RFO step: Lambda=-1.22655148D-07. 1 2 3 0.00136030 0.00000156 0.00000000 0.00000149 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.68596 2.71870 2.64837 2.76710 2.64222 2.79028 2.36392 2.59080 2.76727 1.92798 2.69185 2.67644 2.66845 2.68467 2.67514 2.06560 2.65343 2.06617 2.06963 2.09265 2.09151 2.07836 2.08363 2.08882 2.08095 2.08987 2.08161 2.08915 2.05026 2.04512 2.09158 2.13287 2.04177 2.10586 2.06492 2.11708 2.09759 1.99881 2.18226 2.10195 2.19569 2.00808 2.07877 2.07417 2.11318 2.09582 2.09814 2.05674 2.12816 2.11495 2.08339 2.08477 2.17172 1.87721 2.23289 1.94105 1.94027 1.83405 1.91515 1.91568 1.91617 1.93718 1.93609 1.82325 1.91890 1.92443 1.92221 1.94276 1.88500 1.94153 1.89340 1.90118 1.89888 -1.26639 1.96610 -0.37760 2.81636 3.09630 -0.06515 1.09629 -1.04334 -3.11521 -0.53015 2.65091 1.39039 -0.74839 -2.81900 3.09395 0.00712 -0.12599 3.07037 2.01942 -0.05728 -2.13997 -1.04100 -3.11771 1.08279 0.09604 -3.02670 -3.13541 0.02504 -0.09550 3.00516 3.13868 -0.04384 -3.11280 0.02092 0.00784 3.14156 3.13519 -0.02479 0.03024 -3.12974 -0.02171 3.13382 3.12767 0.00002 0.00261 3.13026 -3.11981 0.00783 0.00005 -0.00011 -0.00007 0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00011 0.00001 0.00001 -0.00002 -0.00006 0.00007 0.00000 0.00002 -0.00004 0.00001 0.00008 -0.00006 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 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 0.00007 -0.00019 -0.00004 -0.00001 0.00005 -0.00005 -0.00006 0.00006 0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00016 -0.00001 0.00001 0.00014 -0.00010 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00010 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00010 -0.00011 0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00012 -0.00005 0.00005 0.00003 -0.00014 -0.00001 0.00001 0.00003 0.00011 -0.00004 -0.00009 -0.00002 -0.00034 -0.00031 0.00051 0.00049 -0.00001 -0.00023 -0.00004 -0.00007 -0.00005 -0.00033 -0.00033 0.00061 0.00052 0.00054 0.00003 -0.00001 0.00090 0.00086 0.00101 0.00103 0.00098 0.00010 0.00012 0.00007 -0.00013 0.00008 -0.00015 0.00005 -0.00007 -0.00007 -0.00004 -0.00003 0.00020 0.00019 -0.00003 -0.00004 0.00000 0.00005 0.00000 0.00004 0.00000 -0.00006 0.00000 -0.00006 0.00002 0.00008 -0.00003 0.00003 0.00013 -0.00036 -0.00013 -0.00002 0.00010 -0.00006 0.00005 0.00005 -0.00005 0.00000 0.00005 -0.00001 0.00001 0.00003 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00008 -0.00003 0.00004 0.00000 -0.00002 0.00005 0.00012 -0.00013 0.00010 0.00000 0.00009 -0.00005 -0.00015 0.00010 0.00001 0.00015 -0.00014 0.00000 0.00004 -0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00015 0.00006 -0.00019 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00012 0.00016 0.00007 0.00005 -0.00005 -0.00011 -0.00012 -0.00002 0.00015 0.00007 0.00000 -0.00007 -0.00049 -0.00006 0.00123 0.00086 -0.00045 0.00006 0.00016 0.00017 0.00014 -0.00005 0.00039 -0.00102 -0.00111 -0.00110 -0.00014 -0.00054 0.00048 0.00008 0.00145 0.00145 0.00147 0.00080 0.00080 0.00082 0.00078 0.00029 0.00036 -0.00012 -0.00007 -0.00053 0.00037 -0.00009 -0.00033 -0.00024 0.00021 0.00030 -0.00019 -0.00030 0.00022 0.00012 -0.00008 0.00000 -0.00017 -0.00009 -0.00014 -0.00022 -0.00003 -0.00011 0.00020 -0.00054 -0.00017 -0.00003 0.00015 -0.00011 -0.00001 0.00011 -0.00004 -0.00004 0.00003 -0.00003 0.00003 0.00003 -0.00005 0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00012 0.00003 0.00009 0.00001 0.00024 -0.00014 -0.00020 0.00015 0.00001 0.00014 -0.00013 0.00000 0.00013 -0.00013 -0.00001 -0.00001 -0.00005 0.00005 -0.00001 0.00007 -0.00006 0.00001 0.00003 -0.00004 0.00017 0.00016 -0.00030 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00011 0.00012 0.00008 -0.00019 -0.00013 -0.00011 0.00001 0.00025 0.00003 -0.00009 -0.00010 -0.00083 -0.00037 0.00174 0.00135 -0.00046 -0.00017 0.00012 0.00010 0.00009 -0.00038 0.00006 -0.00041 -0.00059 -0.00056 -0.00011 -0.00054 0.00138 0.00095 0.00246 0.00248 0.00245 0.00090 0.00093 0.00089 0.00065 0.00037 0.00021 -0.00007 -0.00014 -0.00060 0.00033 -0.00013 -0.00014 -0.00005 0.00017 0.00026 -0.00019 -0.00025 0.00022 0.00016 -0.00008 -0.00006 -0.00016 -0.00014 -0.00012 -0.00014 -0.00005 -0.00007 2.68616 2.71816 2.64820 2.76708 2.64237 2.79017 2.36391 2.59091 2.76723 1.92794 2.69188 2.67640 2.66848 2.68470 2.67509 2.06561 2.65348 2.06614 2.06964 2.09264 2.09150 2.07836 2.08367 2.08880 2.08098 2.08987 2.08160 2.08921 2.05039 2.04515 2.09167 2.13287 2.04201 2.10571 2.06471 2.11723 2.09761 1.99895 2.18213 2.10194 2.19582 2.00795 2.07875 2.07416 2.11313 2.09587 2.09813 2.05681 2.12810 2.11495 2.08342 2.08472 2.17188 1.87737 2.23258 1.94105 1.94027 1.83407 1.91517 1.91564 1.91616 1.93719 1.93620 1.82337 1.91898 1.92424 1.92208 1.94264 1.88501 1.94178 1.89343 1.90109 1.89878 -1.26722 1.96573 -0.37586 2.81771 3.09583 -0.06532 1.09641 -1.04324 -3.11512 -0.53054 2.65097 1.38998 -0.74897 -2.81956 3.09384 0.00658 -0.12461 3.07132 2.02188 -0.05480 -2.13752 -1.04010 -3.11678 1.08368 0.09669 -3.02633 -3.13520 0.02497 -0.09564 3.00456 3.13901 -0.04397 -3.11294 0.02087 0.00801 -3.14137 3.13501 -0.02504 0.03046 -3.12959 -0.02179 3.13376 3.12751 -0.00012 0.00250 3.13012 -3.11987 0.00776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.005857 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.812925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 6 12 7 13 8 14 12 12 15 25 7 8 9 10 11 16 11 17 18 19 20 21 22 23 24 26 27 28 1.4214 1.4387 1.4015 1.4643 1.3982 1.4766 1.2509 1.371 1.4644 1.0202 1.4245 1.4163 1.4121 1.4207 1.4156 1.0931 1.4041 1.0934 1.0952 1.1074 1.1068 1.0998 1.1026 1.1054 1.1012 1.1059 1.1015 1.1055 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 7 8 12 12 15 1 1 7 2 2 6 3 3 6 7 7 11 8 8 11 9 9 10 1 1 4 2 2 2 19 19 20 3 3 3 22 22 23 5 5 5 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 14 15 25 25 7 8 8 6 9 9 6 10 10 11 16 16 11 17 17 10 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 117.4715 117.1766 119.8387 122.2043 116.9848 120.6567 118.3111 121.2996 120.1832 114.5233 125.0343 120.4327 125.8036 115.0543 119.1045 118.8409 121.0761 120.0814 120.2143 117.8424 121.9345 121.1774 119.3694 119.4484 124.4302 107.5565 127.9349 111.2141 111.1691 105.0832 109.7301 109.7602 109.7882 110.9924 110.9296 104.4648 109.945 110.2619 110.1344 111.3119 108.0024 111.2413 108.4838 108.9294 108.7978 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 13 13 7 7 7 14 14 8 8 8 15 15 25 25 12 12 12 25 25 25 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 6 7 7 16 16 8 8 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 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 9 9 9 9 10 10 10 6 6 12 12 7 7 13 13 13 8 8 14 14 14 12 12 12 12 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 4 5 6 9 19 20 21 6 10 22 23 24 1 4 1 4 26 27 28 26 27 28 2 9 2 9 3 10 3 10 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -72.5591 112.6492 -21.6351 161.3656 177.4048 -3.7328 62.8126 -59.7792 -178.4883 -30.3756 151.8862 79.6635 -42.8793 -161.5166 177.27 0.4082 -7.2188 175.9194 115.7045 -3.2819 -122.6113 -59.6451 -178.6315 62.0391 5.5024 -173.4172 -179.6457 1.4347 -5.4717 172.1832 179.833 -2.5121 -178.3505 1.1985 0.449 -180.002 179.6334 -1.4205 1.7328 -179.3211 -1.244 179.5547 179.2024 0.0011 0.1498 179.3505 -178.7521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615418 0.000000 3.001620 4.819369 0.000000 2.320065 3.475195 3.874691 0.000000 2.247222 3.886116 4.746779 2.348951 0.000000 1.394683 2.330863 2.489585 2.748040 3.543269 0.000000 2.412570 1.371602 3.742172 3.414463 4.284603 1.421469 0.000000 2.456420 3.632785 1.363116 3.482448 4.533195 1.405542 2.439622 0.000000 3.698185 2.466149 4.179542 4.513233 5.654188 2.450774 1.396136 2.826037 0.000000 3.733731 4.168593 2.308378 4.575443 5.857318 2.440396 2.802653 1.417425 2.435533 0.000000 4.191246 3.709701 3.598730 4.983385 6.302145 2.801746 2.410069 2.425796 1.403937 1.386527 0.000000 1.411817 3.083445 3.748200 1.207067 1.396570 2.387627 3.182147 3.358735 4.478452 4.616208 5.045863 0.000000 4.064594 1.451058 6.121132 4.644227 5.116237 3.671552 2.412775 4.847710 2.867005 5.083475 4.268129 4.404234 0.000000 2.750436 5.126396 1.452447 3.455922 3.882576 2.941399 4.355749 2.423947 5.141550 3.661833 4.839475 3.186341 6.541970 0.000000 3.627096 4.778381 6.013702 2.895610 1.480518 4.802174 5.369605 5.804692 6.712709 7.079441 7.447143 2.463564 5.785895 5.087991 0.000000 4.577221 2.774866 5.260732 5.278115 6.385303 3.440856 2.168709 3.909012 1.083157 3.407873 2.156571 5.271062 2.590764 6.211963 7.340232 0.000000 4.607701 5.255097 2.470600 5.351972 6.675960 3.415534 3.890299 2.159262 3.428699 1.087779 2.166176 5.454942 6.154862 3.916432 7.900595 4.314022 0.000000 5.282473 4.610032 4.454357 5.986540 7.386344 3.893630 3.395953 3.415112 2.155518 2.146090 1.091890 6.117270 4.929947 5.782461 8.505802 2.468676 2.496487 0.000000 4.581027 2.097323 6.408065 5.516021 5.871339 4.056655 2.735619 5.103203 2.848740 5.155255 4.203890 5.177260 1.093695 6.968342 6.672190 2.362924 6.187892 4.730779 0.000000 4.573178 2.098250 6.341915 4.690135 5.599796 4.008304 2.715021 5.045002 2.863241 5.119673 4.198663 4.731011 1.094128 6.846516 6.144617 2.429566 6.148635 4.742021 1.814534 0.000000 4.377621 1.987542 6.803211 4.857108 4.966667 4.314177 3.249854 5.611616 3.920704 6.022895 5.310675 4.524897 1.097515 7.026906 5.439355 3.686758 7.106974 6.015035 1.807201 1.807171 0.000000 2.275444 4.806861 2.101825 3.570840 3.346123 2.840143 4.229177 2.720316 5.183690 4.057457 5.091049 2.929831 6.250644 1.095500 4.684592 6.216841 4.471926 6.093332 6.630764 6.718617 6.631762 0.000000 2.737023 5.018228 2.090369 2.653707 3.454429 3.027051 4.367321 2.750928 5.230355 3.993202 5.055720 2.671343 6.405716 1.095686 4.451959 6.262656 4.336791 6.018207 6.986194 6.596656 6.830274 1.813390 0.000000 3.820576 6.206485 1.988268 4.421435 4.774282 3.980870 5.382465 3.251327 6.059836 4.289943 5.583326 4.211395 7.616186 1.096207 5.903538 7.141250 4.285770 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80000 -18.79313 -18.78392 -18.75256 -14.03037 -10.04472 -9.96111 -9.95898 -9.95235 -9.94987 -9.93233 -9.93043 -9.89903 -9.89346 -9.88735 -1.03093 -0.98470 -0.97729 -0.95179 -0.85258 -0.77398 -0.69553 -0.68821 -0.65719 -0.63113 -0.62281 -0.56792 -0.53995 -0.53116 -0.50963 -0.47672 -0.45804 -0.43589 -0.43166 -0.42142 -0.41799 -0.41097 -0.40569 -0.39023 -0.38855 -0.37212 -0.36849 -0.36341 -0.34975 -0.33706 -0.33142 -0.32274 -0.30099 -0.28730 -0.28247 -0.25989 -0.24841 -0.24300 -0.22246 -0.19177 -0.18042 -0.02359 -0.01270 -0.00599 0.03170 0.06095 0.06383 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0.00181 0.00624 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85941 0.93805 0.90537 1.00139 1.29277 1.17212 0.19244 0.45272 0.37825 1.13227 0.85940 0.94174 0.89415 1.18817 0.96547 1.30074 0.38113 0.13257 0.46742 1.13227 0.85939 0.94400 0.88707 1.02917 1.11515 1.31166 0.18619 0.31766 0.47028 1.13244 0.85922 0.97269 0.83271 1.25477 1.09294 1.06920 0.40350 0.38691 0.20643 1.15919 0.83118 0.82715 0.71480 0.97994 1.14625 0.97114 0.16546 0.42240 0.15611 1.17421 0.81399 0.75340 0.29611 0.75963 0.93633 0.90589 -0.00590 0.04910 0.20813 1.17439 0.81387 0.77692 0.28903 0.93229 0.80129 0.82688 -0.02331 -0.04680 0.19372 1.17439 0.81390 0.77616 0.29139 0.91381 0.82483 0.82325 -0.07369 0.02026 0.18410 1.17424 0.81414 0.74168 0.51945 0.89776 0.93529 0.83773 0.09079 0.09948 0.28288 1.17430 0.81410 0.74796 0.53667 0.89052 0.94630 0.81161 0.06968 0.14039 0.24673 1.17438 0.81411 0.75387 0.52119 0.93726 0.91644 0.76756 0.12884 -0.05381 0.23350 1.17448 0.81422 0.80163 0.12854 0.83327 0.79535 0.85741 0.09784 0.13522 0.09182 1.17433 0.81426 0.75195 0.68154 0.91839 0.75531 0.97565 0.17364 0.10171 0.18626 1.17432 0.81424 0.75085 0.69242 0.68271 0.98604 0.98324 0.05380 0.20168 0.19724 1.17425 0.81444 0.73158 0.69865 0.85317 0.90633 0.92597 0.14152 0.17374 0.19791 0.51958 0.23536 0.51380 0.23041 0.51818 0.25763 0.51689 0.25896 0.51581 0.25421 0.51476 0.24560 0.51421 0.24106 0.51640 0.23893 0.51661 0.25681 0.49266 0.18497 0.51308 0.25762 0.50399 0.22882 0.51237 0.25661 1.3706 3.1752 1.7893 3.8939 -69.8994 -77.4275 -93.9286 -2.9367 5.0807 0.7371 10.5191 2.9910 -13.5101 -2.9367 5.0807 0.7371 24.7732 56.7997 57.8117 2.0667 30.8052 13.5292 5.2914 10.7834 14.4838 -1.0875 -2145.5658 -1524.7548 -267.0914 5.5795 48.4806 -141.8970 -24.1964 24.6265 -30.2366 -605.8742 -450.8319 -318.6255 3.7806 9.5041 -25.4016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683090 0.000000 2.975881 4.882567 0.000000 2.381114 3.321214 4.151241 0.000000 2.267011 3.689797 4.911178 2.356505 0.000000 1.421350 2.377053 2.505567 2.843423 3.565455 0.000000 2.443310 1.401457 3.781512 3.371755 4.182821 1.424465 0.000000 2.473420 3.692607 1.398200 3.704647 4.649378 1.416310 2.462454 0.000000 3.740687 2.496032 4.245850 4.516698 5.583375 2.461868 1.412082 2.851967 0.000000 3.755133 4.221122 2.378155 4.777722 5.942221 2.445732 2.824038 1.420664 2.456345 0.000000 4.232284 3.755827 3.680417 5.103468 6.317940 2.816520 2.434440 2.448998 1.415624 1.404133 0.000000 1.438674 2.970758 3.907848 1.250932 1.370991 2.444716 3.140588 3.498653 4.477382 4.737634 5.119690 0.000000 4.146766 1.464288 6.193160 4.472306 4.908433 3.719248 2.445974 4.905671 2.885703 5.128619 4.299717 4.301526 0.000000 2.868270 5.242679 1.476553 3.600387 4.206661 3.031738 4.427191 2.487894 5.202402 3.698926 4.890950 3.376173 6.650802 0.000000 3.673741 4.729090 6.149291 2.931349 1.464378 4.884592 5.385477 5.946318 6.758535 7.218234 7.554340 2.482726 5.740136 5.258707 0.000000 4.625895 2.788929 5.338004 5.225849 6.266817 3.458742 2.186826 3.944917 1.093067 3.442157 2.179441 5.237084 2.584975 6.276061 7.354037 0.000000 4.625597 5.313055 2.541319 5.599780 6.801794 3.424056 3.917112 2.159782 3.456589 1.093368 2.188873 5.604945 6.205621 3.931536 8.065106 4.357474 0.000000 5.326832 4.658769 4.541847 6.110231 7.402143 3.911708 3.426302 3.438103 2.173524 2.164059 1.095202 6.194854 4.962065 5.823092 8.619172 2.500646 2.521057 0.000000 4.670819 2.131656 6.486594 5.386223 5.677226 4.108323 2.778392 5.160326 2.867479 5.193250 4.224504 5.095054 1.107385 7.130328 6.625602 2.358174 6.230336 4.747901 0.000000 4.674620 2.130632 6.430643 4.551968 5.455713 4.067470 2.755826 5.111682 2.872643 5.168409 4.225467 4.679974 1.106777 6.905845 6.176360 2.398270 6.202171 4.764094 1.810738 0.000000 4.535963 2.047410 6.928483 4.700841 4.795157 4.423315 3.323236 5.723988 3.958145 6.106088 5.364949 4.465850 1.099819 7.213871 5.424990 3.678672 7.194719 6.057993 1.805388 1.805200 0.000000 2.494974 5.124261 2.135987 3.629569 3.576422 3.114112 4.523430 2.945064 5.496128 4.292367 5.382563 3.059412 6.582383 1.102609 4.681915 6.544084 4.656711 6.381580 7.049879 6.995422 7.023848 0.000000 2.827556 4.967538 2.137305 2.780831 3.877235 2.987108 4.253796 2.700320 5.074057 3.874406 4.904674 2.897274 6.324417 1.105357 4.756485 6.093385 4.227857 5.849158 6.944516 6.453569 6.847863 1.808053 0.000000 3.956268 6.332381 2.050640 4.537853 5.142650 4.080396 5.460846 3.324199 6.121543 4.330383 5.633052 4.400870 7.728491 1.101193 6.082151 7.204508 4.300807 6.468727 8.188602 7.947190 8.309818 1.808133 1.808984 0.000000 2.318846 3.806846 5.008581 3.219452 1.020242 3.690343 4.314806 4.769623 5.716159 6.064288 6.446571 2.046921 5.029158 4.423645 2.169995 6.398542 6.919336 7.530743 5.641215 5.744642 4.897410 3.617858 4.340658 5.350719 0.000000 4.293658 4.813990 7.000329 3.652410 2.131813 5.451265 5.715236 6.647740 7.077501 7.853092 8.027879 3.191912 5.605818 6.230670 1.105914 7.538461 8.770462 9.070308 6.482363 6.094613 5.089653 5.627478 5.747842 7.105015 2.571648 0.000000 3.933948 4.834565 6.163861 2.474453 2.086828 4.948096 5.406604 5.938066 6.697317 7.141207 7.457442 2.538749 5.786225 5.244256 1.101539 7.276360 7.963592 8.487296 6.766695 6.027141 5.536611 4.878906 4.538099 6.034037 3.018588 1.791331 0.000000 4.285180 5.707673 6.502169 3.716975 2.130647 5.590549 6.264554 6.517285 7.647292 7.861269 8.340064 3.230005 6.784405 5.439087 1.105531 8.311468 8.629718 9.420817 7.628487 7.252126 6.479252 4.762310 5.027992 6.121527 2.583178 1.799580 1.794548 0.000000 0.7508253 0.5193362 0.3311008 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6275 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.10D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.272619874139 -743.214346477280 0.058273396859 -743.456122404325 -0.241775927045 -743.461481465849 -0.005359061524 -743.525751164116 -0.064269698267 -743.549011067102 -0.023259902986 -743.549476258858 -0.000465191756 -743.549596431644 -0.000120172786 -743.549602057599 -0.000005625955 -743.549569289411 0.000032768188 -743.549568874820 0.000000414591 -743.549569670200 -0.000000795381 -743.549569731063 -0.000000060863 -743.549569757123 -0.000000026060 -743.549569758515 -0.000000001392 -743.549569758562 -0.000000000046 -743.549569758599 -0.000000000037 -743.549569759 17 7.408332158321e+02 -3.818887840862e+03 1.295000248047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39220011e-01 1.24923685e+00 7.03956750e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004796810 0.002259385 0.012091827 0.009805602 0.008350682 0.002604263 0.003490365 -0.011983092 0.001648038 -0.006613123 0.001457873 -0.062527539 -0.000508712 0.015101177 -0.018567278 -0.017696648 -0.004711734 -0.001568671 0.004965352 -0.012888222 0.000337773 -0.017391410 0.004280740 -0.001562895 -0.003788245 0.004920884 -0.001454342 0.000126580 -0.000104597 -0.000977316 -0.012002901 0.000093408 -0.002153867 0.025255375 0.000081104 0.065258494 0.012997978 0.001137463 0.003425387 0.001683843 -0.012272887 0.002232936 0.005866240 -0.009216879 -0.000411809 -0.003654480 0.006016292 -0.000327136 0.000187348 -0.003617773 -0.000412035 -0.002514972 -0.000459999 -0.000485107 -0.007470668 0.003362203 0.003500240 -0.004858262 0.003340881 -0.005939387 -0.004329472 0.007173228 -0.000605374 0.005134421 -0.001133962 0.002019038 0.006047031 0.001019150 -0.002976911 0.008336151 -0.001535444 -0.000032025 -0.004518511 -0.004158740 0.001215252 -0.001350148 0.003083503 0.001033962 -0.003010147 -0.000960015 0.005082252 0.001014603 0.001365371 -0.000447770 0.065258494 0.011933895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.563124684427 -743.563134679567 -0.000009995140 -743.563134422630 0.000000256937 -743.563134756834 -0.000000334204 -743.563134768685 -0.000000011850 -743.563134772856 -0.000000004171 -743.563134773412 -0.000000000557 -743.563134773413 -0.000000000001 -743.563134773440 -0.000000000027 -743.563134773 9 7.401263835328e+02 -3.793436077982e+03 1.282814627547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800381 -18.794651 -18.781185 -18.744823 -14.034436 -10.043998 -9.966029 -9.962808 -9.958521 -9.951975 -9.935103 -9.934216 -9.905521 -9.901187 -9.894790 -1.007489 -0.970036 -0.955546 -0.929359 -0.855779 -0.771277 -0.690487 -0.684581 -0.657273 -0.631266 -0.620542 -0.564513 -0.538071 -0.534795 -0.506577 -0.472967 -0.452329 -0.433150 -0.430161 -0.419681 -0.411838 -0.409626 -0.396787 -0.388914 -0.386955 -0.371404 -0.364184 -0.359469 -0.347529 -0.339201 -0.331788 -0.319967 -0.297365 -0.283291 -0.273542 -0.260606 -0.242214 -0.231823 -0.221673 -0.192816 -0.185041 -0.030181 -0.019361 -0.004005 0.022228 0.053945 0.061545 0.077186 0.091283 0.100572 0.103663 0.117525 0.122517 0.141211 0.144450 0.151939 0.155583 0.165129 0.167741 0.170233 0.171420 0.177684 0.185732 0.196737 0.204491 0.219209 0.226280 0.236251 0.239451 0.243903 0.251539 0.267106 0.282996 0.289087 0.294808 0.297857 0.305655 0.308634 0.320875 0.342701 0.350007 0.363665 0.366717 0.376229 0.386048 0.392392 0.400620 0.402889 0.420911 0.425623 0.432480 0.445328 0.451343 0.467253 0.492536 0.511771 0.519975 0.543261 0.550610 0.579866 0.602804 0.610229 0.619363 0.628384 0.640499 0.656130 0.682902 0.710992 0.729717 0.779374 0.802719 0.815660 0.831219 0.847368 0.857956 0.876514 0.881433 0.886311 0.913922 0.942837 0.946675 0.971423 0.981103 1.010882 1.038580 1.045899 1.058427 1.067341 1.076810 1.093016 1.099721 1.118976 1.131783 1.139779 1.173250 1.191777 1.232521 1.245158 1.262643 1.330767 1.412126 1.450270 1.700614 1.758882 1.772037 1.820477 22.273947 22.385026 22.513292 22.528672 22.536732 22.555532 22.592893 22.653291 22.682565 22.780717 31.462652 41.540799 41.552379 41.566002 41.579469 29.115656 29.116421 29.116793 29.117311 22.046302 15.959439 15.955762 15.956302 15.955168 15.958260 15.958229 15.958452 15.955964 15.954651 15.954510 2.410055 2.549168 2.541169 2.783421 2.069581 1.620221 1.703316 1.732680 1.637826 1.673595 1.671176 1.767055 1.645073 1.592775 1.591160 1.672467 1.515448 1.523255 1.562344 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2.672644 2.723602 2.650562 2.968892 2.698950 2.948963 2.966739 2.905726 2.978836 2.958166 3.659969 2.943567 5.169521 5.381757 5.397827 5.457003 57.407242 57.394913 57.390541 57.390525 57.393750 57.404701 57.409593 57.394412 57.397565 57.382983 80.073700 105.843043 105.841953 105.844747 105.840007 7.401263835328D+02 PT2072.199S 2017-12-17T14:11:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.324771 -0.263065 -0.252840 -0.210818 -0.373625 0.109103 0.261707 0.251606 -0.393440 -0.378252 -0.193339 0.270215 -0.533020 -0.536547 -0.617572 0.245062 0.255797 0.224191 0.224146 0.229976 0.239639 0.244732 0.244667 0.226577 0.322366 0.229292 0.267190 0.231023 0.00000 -10.04400 -9.96603 -9.96281 -9.95852 -9.95197 -9.93510 -9.93422 -9.90552 -9.90119 -9.89479 -1.00749 -0.97004 -0.95555 -0.92936 -0.85578 -0.77128 -0.69049 -0.68458 -0.65727 -0.63127 -0.62054 -0.56451 -0.53807 -0.53480 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1.19178 1.23252 1.24516 1.26264 1.33077 1.41213 1.45027 1.70061 1.75888 1.77204 1.82048 22.27395 22.38503 22.51329 22.52867 22.53673 22.55553 22.59289 22.65329 22.68256 22.78072 31.46265 41.54080 41.55238 41.56600 41.57947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80038 -18.79465 -18.78118 -18.74482 -14.03444 -10.04400 -9.96603 -9.96281 -9.95852 -9.95197 -9.93510 -9.93422 -9.90552 -9.90119 -9.89479 -1.00749 -0.97004 -0.95555 -0.92936 -0.85578 -0.77128 -0.69049 -0.68458 -0.65727 -0.63127 -0.62054 -0.56451 -0.53807 -0.53480 -0.50658 -0.47297 -0.45233 -0.43315 -0.43016 -0.41968 -0.41184 -0.40963 -0.39679 -0.38891 -0.38696 -0.37140 -0.36418 -0.35947 -0.34753 -0.33920 -0.33179 -0.31997 -0.29737 -0.28329 -0.27354 -0.26061 -0.24221 -0.23182 -0.22167 -0.19282 -0.18504 -0.03018 -0.01936 -0.00401 0.02223 0.05395 0.06154 0.07719 0.09128 0.10057 0.10366 0.11753 0.12252 0.14121 0.14445 0.15194 0.15558 0.16513 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85938 0.94021 0.91310 0.99237 1.27857 1.16862 0.21589 0.44925 0.39384 1.13232 0.85937 0.94342 0.90622 1.17630 0.95154 1.30408 0.38227 0.14569 0.47171 1.13231 0.85940 0.94297 0.90111 1.02602 1.10809 1.29804 0.20772 0.33213 0.47301 1.13252 0.85917 0.97434 0.85083 1.23358 1.11972 1.03084 0.42154 0.40944 0.22203 1.15908 0.83130 0.82109 0.68544 0.99154 1.15542 0.98242 0.15287 0.41715 0.17031 1.17429 0.81397 0.75570 0.33002 0.74548 0.93423 0.89170 -0.01059 0.01911 0.21019 1.17443 0.81390 0.77457 0.31608 0.91872 0.79115 0.82874 -0.03124 -0.05962 0.19813 1.17444 0.81394 0.77270 0.32700 0.90702 0.81122 0.81841 -0.07335 0.01737 0.19371 1.17428 0.81416 0.74282 0.53263 0.89026 0.93194 0.82539 0.08309 0.09800 0.28452 1.17433 0.81412 0.74868 0.54199 0.88875 0.94301 0.80123 0.06405 0.13542 0.24946 1.17440 0.81414 0.75354 0.53119 0.93348 0.90836 0.76475 0.13084 -0.04672 0.23963 1.17455 0.81429 0.79994 0.14274 0.82022 0.78709 0.84710 0.10119 0.14012 0.08622 1.17435 0.81430 0.74865 0.68686 0.90930 0.76145 0.96328 0.17862 0.10751 0.18654 1.17437 0.81432 0.74927 0.69131 0.69285 0.97594 0.95999 0.06552 0.20129 0.19475 1.17424 0.81445 0.73203 0.69694 0.83165 0.92299 0.93672 0.11523 0.18427 0.19562 0.51515 0.24355 0.51112 0.23640 0.51587 0.25951 0.51177 0.26766 0.51117 0.26130 0.51326 0.24522 0.51303 0.25239 0.51064 0.24473 0.51417 0.25806 0.48968 0.17585 0.51117 0.25836 0.50493 0.22436 0.51141 0.26009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.343555 -0.272918 -0.280803 -0.254011 -0.366632 0.135893 0.275130 0.237559 -0.377094 -0.361044 -0.203592 0.286527 -0.530851 -0.519612 -0.604146 0.241293 0.252482 0.224625 0.220570 0.227525 0.241527 0.234581 0.244623 0.227767 0.334469 0.230470 0.270716 0.228500 0.00000 5.98693496e-01 1.15002909e+00 5.27272106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5217 2.9231 1.3402 3.5576 -67.0785 -77.4828 -94.4921 -4.0340 6.3186 2.6840 12.6060 2.2017 -14.8076 -4.0340 6.3186 2.6840 32.8677 57.1562 47.8858 3.2121 26.2673 13.9099 5.8318 10.3968 2.5419 2.0753 -2118.7653 -1596.5863 -249.3600 -27.6722 56.8024 -180.6946 21.0209 27.1798 -0.9098 -610.9070 -458.4559 -334.7898 7.2542 8.5417 -38.7946 0 -743.5631348 3.962E-9 3.138E-5 9.3722372,1.6368748,-11.009112,-2.9991951,4.6977568,1.995515 C01 [X(C10H13N1O4)] 0.5986935 1.1500291 0.5272721 @ 0.000090167 0.000103110 -0.000066666 -0.000049490 -0.000052281 -0.000019874 0.000017014 -0.000009586 -0.000011939 0.000020337 0.000020125 0.000016916 -0.000006575 0.000054495 -0.000010895 -0.000037149 -0.000068903 -0.000026523 0.000036791 0.000069509 0.000038796 0.000028906 0.000025410 -0.000009215 -0.000003372 0.000001434 0.000000701 -0.000020233 -0.000016823 0.000011023 -0.000001331 0.000010183 0.000004769 -0.000100061 -0.000106694 0.000080693 0.000001688 -0.000001722 -0.000011293 -0.000030289 -0.000009236 0.000001547 -0.000014455 -0.000011752 0.000015619 0.000000327 0.000010309 -0.000006494 -0.000002313 0.000006771 0.000000551 -0.000002574 0.000000052 -0.000003486 0.000004863 0.000001208 -0.000005097 0.000000809 0.000000626 -0.000001127 -0.000003742 0.000007331 -0.000004511 0.000005844 -0.000007971 0.000011877 0.000002564 -0.000019680 0.000002506 0.000013286 -0.000003272 0.000003166 0.000018975 0.000004908 -0.000010934 0.000003520 -0.000003587 0.000006160 0.000003638 -0.000000627 0.000005079 0.000022853 -0.000003335 -0.000011352 198.11129999999991 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000235351 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12463.inp" -scrdir="/scratch/" chk=000235351-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235351 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000041 0.037754 0.009652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.9319394606 176 412 176 56 56 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683090 0.000000 2.975881 4.882566 0.000000 2.381114 3.321215 4.151241 0.000000 2.267011 3.689797 4.911179 2.356505 0.000000 1.421350 2.377053 2.505567 2.843423 3.565455 0.000000 2.443309 1.401456 3.781511 3.371755 4.182821 1.424465 0.000000 2.473421 3.692606 1.398200 3.704648 4.649378 1.416310 2.462454 0.000000 3.740687 2.496032 4.245849 4.516698 5.583375 2.461868 1.412082 2.851967 0.000000 3.755133 4.221122 2.378155 4.777723 5.942222 2.445733 2.824038 1.420664 2.456345 0.000000 4.232284 3.755826 3.680417 5.103468 6.317940 2.816521 2.434440 2.448998 1.415624 1.404133 0.000000 1.438674 2.970758 3.907848 1.250931 1.370992 2.444716 3.140588 3.498653 4.477382 4.737634 5.119690 0.000000 4.146766 1.464289 6.193160 4.472307 4.908434 3.719248 2.445974 4.905671 2.885702 5.128619 4.299717 4.301526 0.000000 2.868271 5.242679 1.476553 3.600387 4.206662 3.031738 4.427191 2.487895 5.202402 3.698926 4.890949 3.376173 6.650802 0.000000 3.673741 4.729090 6.149291 2.931350 1.464378 4.884593 5.385477 5.946319 6.758536 7.218235 7.554340 2.482727 5.740137 5.258708 0.000000 4.625894 2.788929 5.338003 5.225849 6.266817 3.458742 2.186826 3.944916 1.093066 3.442157 2.179441 5.237084 2.584975 6.276060 7.354037 0.000000 4.625597 5.313055 2.541319 5.599780 6.801794 3.424056 3.917112 2.159782 3.456589 1.093368 2.188874 5.604945 6.205621 3.931536 8.065107 4.357474 0.000000 5.326832 4.658768 4.541846 6.110232 7.402143 3.911708 3.426302 3.438103 2.173524 2.164059 1.095202 6.194854 4.962065 5.823092 8.619173 2.500646 2.521057 0.000000 4.670819 2.131655 6.486594 5.386223 5.677226 4.108322 2.778392 5.160325 2.867478 5.193250 4.224504 5.095053 1.107384 7.130327 6.625602 2.358174 6.230336 4.747900 0.000000 4.674619 2.130632 6.430643 4.551968 5.455713 4.067470 2.755826 5.111683 2.872643 5.168409 4.225466 4.679975 1.106777 6.905846 6.176361 2.398270 6.202172 4.764094 1.810738 0.000000 4.535963 2.047411 6.928483 4.700841 4.795157 4.423315 3.323236 5.723988 3.958145 6.106088 5.364949 4.465850 1.099820 7.213870 5.424990 3.678672 7.194719 6.057994 1.805388 1.805200 0.000000 2.494974 5.124261 2.135987 3.629569 3.576422 3.114112 4.523429 2.945065 5.496128 4.292367 5.382563 3.059412 6.582383 1.102610 4.681915 6.544083 4.656711 6.381580 7.049878 6.995423 7.023847 0.000000 2.827557 4.967538 2.137305 2.780831 3.877236 2.987109 4.253796 2.700321 5.074057 3.874406 4.904674 2.897274 6.324417 1.105357 4.756486 6.093385 4.227857 5.849158 6.944516 6.453569 6.847863 1.808053 0.000000 3.956268 6.332380 2.050639 4.537853 5.142651 4.080396 5.460846 3.324199 6.121543 4.330383 5.633052 4.400870 7.728491 1.101193 6.082152 7.204507 4.300807 6.468727 8.188602 7.947190 8.309819 1.808134 1.808985 0.000000 2.318846 3.806847 5.008581 3.219452 1.020242 3.690343 4.314806 4.769623 5.716159 6.064288 6.446571 2.046921 5.029158 4.423645 2.169994 6.398542 6.919336 7.530743 5.641215 5.744643 4.897410 3.617857 4.340658 5.350719 0.000000 4.293658 4.813990 7.000329 3.652409 2.131812 5.451264 5.715235 6.647741 7.077501 7.853092 8.027879 3.191911 5.605818 6.230670 1.105914 7.538460 8.770462 9.070308 6.482362 6.094613 5.089653 5.627477 5.747842 7.105015 2.571648 0.000000 3.933948 4.834565 6.163860 2.474452 2.086828 4.948096 5.406604 5.938067 6.697317 7.141207 7.457442 2.538749 5.786226 5.244256 1.101540 7.276360 7.963592 8.487297 6.766695 6.027142 5.536612 4.878906 4.538099 6.034037 3.018588 1.791331 0.000000 4.285181 5.707673 6.502169 3.716974 2.130647 5.590549 6.264553 6.517285 7.647292 7.861270 8.340064 3.230005 6.784406 5.439087 1.105531 8.311467 8.629719 9.420817 7.628486 7.252127 6.479252 4.762310 5.027992 6.121528 2.583178 1.799580 1.794547 0.000000 C10H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,13,14,11,9,10,7,8,6,12,5,4,2,3,1/E:(2,3)(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s8;s9s10;s1s4s5;s2;s3;s5;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7508253 0.5193361 0.3311008 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= 6786 NPrTT= 34807 LenC2= 6275 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.10D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.291075525879 -743.171764996286 0.119310529593 -743.459515946010 -0.287750949725 -743.469351317155 -0.009835371144 -743.548249203743 -0.078897886588 -743.562158135992 -0.013908932250 -743.562976440269 -0.000818304276 -743.563069214948 -0.000092774679 -743.563078344153 -0.000009129205 -743.563092879560 -0.000014535407 -743.563092016887 0.000000862673 -743.563093260875 -0.000001243988 -743.563093262096 -0.000000001221 -743.563093283198 -0.000000021102 -743.563093286432 -0.000000003234 -743.563093286441 -0.000000000009 -743.563093286468 -0.000000000027 -743.563093286 17 7.401265687127e+02 -3.793436325392e+03 1.282814723932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094538. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.61D+02 9.82D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 8.25D+01 2.06D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.52D-01 7.13D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.92D-04 1.29D-03. 58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 1.86D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.16D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 7.87D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.422 -1.553 148.496 10.481 0.815 80.382 273.850 -8.579 263.948 32.361 6.012 152.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.900S 2017-12-17T14:16:53.000+01:00 -18.80038 -18.79465 -18.78119 -18.74483 -14.03444 -10.04400 -9.96602 -9.96280 -9.95851 -9.95197 -9.93510 -9.93422 -9.90551 -9.90118 -9.89479 -1.00749 -0.97003 -0.95555 -0.92936 -0.85578 -0.77127 -0.69049 -0.68458 -0.65727 -0.63126 -0.62054 -0.56451 -0.53807 -0.53480 -0.50657 -0.47296 -0.45233 -0.43315 -0.43016 -0.41968 -0.41184 -0.40963 -0.39679 -0.38891 -0.38696 -0.37140 -0.36418 -0.35947 -0.34753 -0.33920 -0.33178 -0.31996 -0.29737 -0.28329 -0.27354 -0.26060 -0.24221 -0.23183 -0.22168 -0.19281 -0.18504 -0.03018 -0.01936 -0.00401 0.02224 0.05394 0.06155 0.07719 0.09128 0.10058 0.10367 0.11753 0.12252 0.14122 0.14446 0.15194 0.15559 0.16513 0.16774 0.17024 0.17142 0.17769 0.18573 0.19674 0.20449 0.21920 0.22631 0.23625 0.23945 0.24390 0.25155 0.26709 0.28301 0.28911 0.29485 0.29785 0.30566 0.30865 0.32089 0.34269 0.34999 0.36366 0.36671 0.37624 0.38609 0.39240 0.40066 0.40290 0.42094 0.42560 0.43249 0.44537 0.45138 0.46725 0.49255 0.51175 0.51999 0.54326 0.55060 0.57986 0.60280 0.61023 0.61935 0.62838 0.64053 0.65612 0.68292 0.71099 0.72970 0.77935 0.80271 0.81566 0.83122 0.84737 0.85795 0.87651 0.88143 0.88631 0.91391 0.94283 0.94667 0.97144 0.98108 1.01089 1.03860 1.04590 1.05843 1.06735 1.07679 1.09300 1.09971 1.11897 1.13179 1.13981 1.17326 1.19172 1.23253 1.24516 1.26264 1.33079 1.41218 1.45027 1.70064 1.75889 1.77205 1.82046 22.27395 22.38503 22.51330 22.52867 22.53674 22.55554 22.59290 22.65330 22.68257 22.78072 31.46265 41.54080 41.55238 41.56600 41.57947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.343653 -0.272909 -0.280772 -0.254078 -0.366737 0.136111 0.275043 0.237284 -0.377004 -0.360960 -0.203612 0.286795 -0.530837 -0.519614 -0.604068 0.241308 0.252435 0.224622 0.220568 0.227523 0.241523 0.234569 0.244614 0.227770 0.334464 0.230461 0.270678 0.228479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.343653 -0.272909 -0.280772 -0.254078 -0.032273 0.136111 0.275043 0.237284 -0.135697 -0.108525 0.021010 0.286795 0.158776 0.187339 0.125549 0.00000 -8.81998173e-01 9.47430607e-01 -5.32396503e-01 1.64422248e+02 -1.55283390e+00 1.48495554e+02 1.04808716e+01 8.15116004e-01 8.03824416e+01 -5.5323 -3.2744 0.0005 0.0006 0.0008 4.6636 42.4028 46.0611 57.4493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3708 45.9961 57.4188 82.1253 91.5477 102.6341 146.6019 155.5119 183.4102 200.2125 221.0733 246.0503 257.4807 274.4244 287.7763 337.2835 366.2548 419.3139 468.4812 508.2918 530.0199 589.0950 593.9129 597.8748 640.4297 672.9139 693.9801 729.9128 773.6990 803.7922 848.4004 863.6559 876.3082 950.2559 974.8404 1056.2301 1061.0526 1078.2244 1110.3107 1114.4591 1127.1105 1139.0180 1149.5987 1155.4095 1163.7966 1182.0914 1209.8508 1235.9596 1268.6912 1387.4125 1423.5910 1431.5923 1435.8878 1457.0175 1459.4264 1462.8018 1466.2243 1467.4121 1477.9936 1480.2673 1483.2875 1515.2320 1586.6292 1606.3676 1710.0947 2962.9875 2979.7445 2983.6373 3052.9802 3057.5598 3090.4117 3112.4108 3116.9785 3125.7386 3141.0471 3168.8858 3179.8462 3575.8236 4.0798 3.7376 3.8807 4.0105 3.6010 1.1444 4.2170 3.5234 3.4360 1.7030 1.2134 4.3754 1.9018 2.8720 4.4126 5.8340 5.4452 5.4885 5.6404 4.5433 6.3912 4.0318 1.2145 4.2487 5.8684 6.4299 5.3158 2.4379 2.2556 5.8330 1.4405 6.2372 5.0024 1.2974 8.8438 3.3856 5.1738 2.6305 1.2469 1.2580 1.2838 2.3453 1.6236 1.3089 1.7493 1.2287 2.4628 1.9524 3.9275 9.6624 1.3503 1.1594 1.2803 1.5549 1.1346 1.6067 1.1687 1.5056 1.2652 1.0683 1.0490 1.3952 7.2234 7.4065 9.6335 1.0326 1.0354 1.0303 1.1040 1.1026 1.1040 1.0983 1.1040 1.0998 1.0870 1.0917 1.0980 1.0772 0.0043 0.0047 0.0075 0.0159 0.0178 0.0071 0.0534 0.0502 0.0681 0.0402 0.0349 0.1561 0.0743 0.1274 0.2153 0.3910 0.4304 0.5686 0.7294 0.6916 1.0578 0.8244 0.2524 0.8948 1.4181 1.7154 1.5084 0.7653 0.7955 2.2204 0.6109 2.7411 2.2633 0.6903 4.9517 2.2254 3.4319 1.8018 0.9057 0.9206 0.9609 1.7927 1.2642 1.0295 1.3960 1.0116 2.1239 1.7572 3.7246 10.9583 1.6123 1.4000 1.5553 1.9448 1.4239 2.0256 1.4803 1.9101 1.6284 1.3792 1.3598 1.8874 10.7138 11.2604 16.5986 5.3414 5.4164 5.4040 6.0628 6.0731 6.2123 6.2685 6.3193 6.3310 6.3188 6.4589 6.5412 8.1150 2.5220 3.4835 4.4095 11.8663 5.3073 0.6417 3.1934 1.8754 2.5007 0.5741 0.3971 2.2088 0.3288 2.4982 4.1857 1.8649 20.1643 9.8086 5.8922 1.0193 4.1758 5.9297 108.2330 0.5921 0.8027 11.0004 22.8397 28.4851 68.3819 0.3545 1.6250 6.8296 75.4170 1.4075 9.6072 154.9731 111.8421 203.8233 3.8564 0.1178 0.1550 172.6515 9.8261 15.6926 59.6350 20.5759 65.2103 103.4647 95.6354 7.5569 49.8539 27.6509 29.1553 191.8207 38.1038 66.4600 27.8562 21.2858 29.8717 16.1627 13.8146 112.8067 64.1222 102.9620 261.0043 66.4814 78.7664 57.2952 42.9985 34.8746 30.2781 4.6672 29.6919 21.7653 9.2107 9.9347 10.2107 41.1409 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.11 -0.03 0.10 0.09 -0.01 -0.09 0.04 -0.02 0.02 0.04 -0.01 -0.04 -0.16 0.02 0.00 0.06 -0.01 0.05 0.05 0.00 -0.05 0.03 0.01 0.05 -0.01 0.03 -0.04 -0.03 0.04 0.01 -0.05 0.05 0.00 0.00 -0.01 0.17 0.08 -0.06 -0.11 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