Gaussian 09 GINC-KIMIK2132 CBGUSER 000035453 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25509.inp" -scrdir="/scratch/" chk=000035453.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 8 8 9 9 9 10 10 11 11 12 6 7 7 4 5 7 6 8 9 13 14 10 11 15 16 17 18 12 19 12 20 21 1.387 1.4072 1.2251 1.3779 1.4412 1.3854 1.38 1.3792 1.5147 1.095 1.0962 1.3788 1.3974 1.0833 1.0951 1.095 1.0944 1.3978 1.0836 1.409 1.0869 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 6 3 3 3 9 9 13 1 1 4 1 1 2 4 4 11 5 5 5 16 16 17 6 6 12 8 8 12 10 10 11 1 3 3 3 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 7 5 7 7 6 8 8 9 13 14 13 14 14 4 10 10 2 3 3 11 15 15 16 17 18 17 18 18 12 19 19 12 20 20 11 21 21 102.8612 124.5295 107.9053 127.5652 106.0181 131.6779 122.304 111.4917 110.1727 107.8513 111.1485 108.6373 107.3814 112.6665 125.6452 121.6883 122.2895 110.5489 127.1616 117.025 122.4497 120.525 111.1284 111.2079 110.3987 107.6743 108.1697 108.1368 117.3277 121.6931 120.9791 120.8328 119.7243 119.4429 120.8222 119.7175 119.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 6 6 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 3 13 13 13 14 14 14 1 1 4 4 4 4 15 15 6 6 19 19 8 8 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 6 6 7 7 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 10 2 3 6 8 6 8 9 13 14 9 13 14 1 2 1 2 1 10 1 10 11 15 11 15 16 17 18 16 17 18 16 17 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 -0.0134 179.9829 -179.959 0.0149 179.9737 -0.0184 0.0028 -179.9893 -89.9965 33.9033 150.8183 89.9687 -146.1315 -29.2165 -0.0114 179.9609 -179.9812 -0.0089 0.007 -179.9894 -180.0 0.0036 179.9851 0.1792 -0.0059 -179.8119 -58.3963 61.543 -178.4213 178.2572 -61.8035 58.2322 60.3205 -179.7402 -59.7045 -179.9977 -0.003 -0.0017 179.993 0.0067 -179.9569 179.8166 -0.147 0.0026 179.9904 -179.9922 -0.0043 -0.0052 -179.9931 179.9584 -0.0294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3909 LenP2D= 14046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.64D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00488 0.01027 0.01786 0.02028 0.02064 0.02065 0.02150 0.02159 0.02244 0.02245 0.02267 0.02289 0.04379 0.04821 0.05584 0.05636 0.05800 0.09739 0.12846 0.15855 0.15932 0.15996 0.16000 0.16009 0.16037 0.16137 0.21593 0.22040 0.22470 0.22785 0.24385 0.24662 0.25078 0.30924 0.31938 0.32551 0.34161 0.34209 0.34236 0.34321 0.34542 0.35174 0.35190 0.35576 0.35850 0.38897 0.40780 0.42969 0.43531 0.45664 0.46768 0.48120 0.48796 0.50837 0.51708 0.92831 RFO step: Lambda=-1.92950249D-07. 1 2 3 0.00186718 0.00000233 0.00000000 0.00000193 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.67515 2.74856 2.34434 2.66721 2.78224 2.65347 2.68027 2.65619 2.91546 2.08991 2.08558 2.63817 2.68062 2.06778 2.08515 2.08686 2.08760 2.68373 2.06553 2.67893 2.06930 2.06855 1.86689 2.21252 1.92983 2.13982 1.85776 2.31549 2.10986 1.96739 1.88852 1.86194 1.93596 1.92406 1.88251 1.91136 2.22857 2.14325 2.16135 1.85887 2.26295 2.04262 2.12794 2.11263 1.93097 1.94769 1.91719 1.89070 1.88829 1.88744 2.03323 2.11903 2.13092 2.12109 2.07909 2.08301 2.11631 2.07992 2.08695 0.00009 -3.13773 -3.13840 0.00653 3.10473 -0.05065 0.01101 3.13881 -1.34010 0.80741 2.82889 1.74829 -2.38738 -0.36590 -0.01095 3.13425 -3.10703 0.03816 -0.00664 3.13141 -3.13641 0.00163 -3.12728 0.01370 -0.00110 3.13989 -1.07701 1.02950 3.12262 3.08535 -1.09132 1.00179 1.00141 3.10792 -1.08215 3.13666 -0.00305 -0.00070 -3.14041 -0.00024 -3.14111 -3.14123 0.00109 -0.00065 3.14159 3.13904 -0.00190 0.00114 -3.14110 -3.14117 -0.00023 0.00009 -0.00013 0.00002 -0.00013 0.00007 0.00007 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00010 0.00000 -0.00010 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00025 -0.00088 0.00013 -0.00001 -0.00018 0.00024 0.00016 0.00002 0.00010 0.00011 0.00003 -0.00007 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00008 -0.00001 -0.00010 0.00003 0.00002 0.00001 0.00040 -0.00011 -0.00017 -0.00013 0.00012 0.00001 0.00018 -0.00006 -0.00008 -0.00005 -0.00002 0.00003 -0.00001 -0.00011 0.00011 0.00012 0.00025 -0.00036 -0.00014 -0.00006 0.00020 -0.00010 0.00015 -0.00041 0.00014 0.00008 0.00015 -0.00018 -0.00005 0.00023 0.00010 -0.00002 -0.00008 0.00010 -0.00002 -0.00007 0.00003 0.00019 -0.00031 -0.00036 0.00222 0.00251 -0.00056 -0.00027 -0.00116 -0.00115 -0.00119 0.00194 0.00195 0.00191 0.00057 0.00052 -0.00210 -0.00215 0.00032 0.00016 0.00007 -0.00009 -0.00029 -0.00015 0.00003 0.00018 0.00119 0.00140 0.00141 0.00117 0.00138 0.00140 0.00118 0.00140 0.00141 -0.00015 -0.00013 0.00004 0.00005 0.00007 0.00002 -0.00007 -0.00013 0.00007 0.00001 0.00005 -0.00001 -0.00013 -0.00007 -0.00007 -0.00001 0.00010 -0.00003 -0.00002 -0.00026 0.00029 0.00008 -0.00003 -0.00003 -0.00008 -0.00004 -0.00007 -0.00005 0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00007 0.00026 -0.00004 -0.00019 0.00020 0.00002 -0.00022 0.00000 0.00018 -0.00010 -0.00015 -0.00009 0.00017 -0.00019 0.00005 0.00014 0.00010 -0.00005 -0.00006 0.00013 -0.00004 -0.00010 0.00000 -0.00013 0.00022 -0.00003 -0.00003 -0.00003 0.00005 0.00005 -0.00010 0.00002 -0.00005 0.00003 -0.00012 0.00000 0.00012 0.00023 -0.00002 -0.00027 -0.00019 0.00076 0.00084 0.00005 0.00013 0.00089 0.00083 0.00107 0.00169 0.00162 0.00186 0.00008 0.00017 -0.00060 -0.00052 -0.00018 0.00006 -0.00024 -0.00001 0.00014 -0.00020 0.00023 -0.00011 0.00025 0.00012 0.00014 0.00012 -0.00001 0.00001 0.00006 -0.00007 -0.00005 0.00026 0.00016 -0.00002 -0.00011 -0.00043 -0.00019 -0.00009 0.00015 -0.00018 0.00002 -0.00008 0.00011 0.00041 0.00022 0.00017 -0.00002 0.00035 -0.00091 0.00011 -0.00028 0.00011 0.00032 0.00013 -0.00001 0.00002 0.00007 -0.00004 -0.00012 0.00006 -0.00002 -0.00002 -0.00005 0.00003 0.00008 -0.00002 -0.00015 0.00001 0.00001 0.00008 0.00065 -0.00015 -0.00036 0.00007 0.00014 -0.00021 0.00017 0.00013 -0.00018 -0.00020 -0.00011 0.00020 -0.00020 -0.00006 0.00025 0.00022 0.00020 -0.00042 0.00000 -0.00010 0.00010 -0.00009 0.00002 -0.00019 0.00011 0.00005 0.00012 -0.00013 0.00000 0.00013 0.00012 -0.00007 -0.00005 -0.00003 -0.00002 0.00005 0.00025 0.00017 -0.00058 -0.00055 0.00299 0.00336 -0.00050 -0.00014 -0.00027 -0.00032 -0.00011 0.00362 0.00357 0.00378 0.00066 0.00069 -0.00270 -0.00267 0.00014 0.00021 -0.00018 -0.00010 -0.00015 -0.00034 0.00026 0.00007 0.00144 0.00152 0.00155 0.00129 0.00138 0.00141 0.00124 0.00133 0.00136 0.00010 0.00003 0.00002 -0.00006 -0.00035 -0.00017 -0.00016 0.00002 -0.00010 0.00002 -0.00002 0.00010 0.00028 0.00015 0.00010 -0.00002 2.67550 2.74766 2.34446 2.66693 2.78235 2.65379 2.68040 2.65618 2.91548 2.08999 2.08554 2.63805 2.68068 2.06776 2.08513 2.08680 2.08763 2.68381 2.06551 2.67878 2.06931 2.06855 1.86697 2.21317 1.92968 2.13946 1.85784 2.31563 2.10964 1.96756 1.88865 1.86176 1.93576 1.92395 1.88271 1.91116 2.22851 2.14351 2.16157 1.85907 2.26253 2.04262 2.12784 2.11273 1.93087 1.94770 1.91700 1.89081 1.88834 1.88755 2.03310 2.11903 2.13105 2.12121 2.07902 2.08296 2.11628 2.07990 2.08700 0.00034 -3.13756 -3.13898 0.00598 3.10772 -0.04729 0.01050 3.13867 -1.34037 0.80710 2.82878 1.75191 -2.38380 -0.36212 -0.01029 3.13493 -3.10972 0.03550 -0.00649 3.13162 -3.13659 0.00152 -3.12743 0.01336 -0.00083 3.13996 -1.07558 1.03102 3.12417 3.08664 -1.08994 1.00320 1.00265 3.10925 -1.08079 3.13676 -0.00302 -0.00069 -3.14048 -0.00059 -3.14128 -3.14139 0.00111 -0.00076 -3.14157 3.13902 -0.00180 0.00142 -3.14095 -3.14107 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000029 0.007954 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601021e-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 1 1 2 3 3 3 4 4 5 5 5 6 8 8 9 9 9 10 10 11 11 12 6 7 7 4 5 7 6 8 9 13 14 10 11 15 16 17 18 12 19 12 20 21 1.4156 1.4545 1.2406 1.4114 1.4723 1.4042 1.4183 1.4056 1.5428 1.1059 1.1036 1.3961 1.4185 1.0942 1.1034 1.1043 1.1047 1.4202 1.093 1.4176 1.095 1.0946 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 4 4 5 3 3 6 3 3 3 9 9 13 1 1 4 1 1 2 4 4 11 5 5 5 16 16 17 6 6 12 8 8 12 10 10 11 1 3 3 3 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 7 5 7 7 6 8 8 9 13 14 13 14 14 4 10 10 2 3 3 11 15 15 16 17 18 17 18 18 12 19 19 12 20 20 11 21 21 106.9651 126.7678 110.5709 122.6029 106.4419 132.6677 120.8859 112.723 108.2044 106.6814 110.9225 110.2405 107.8598 109.5126 127.6877 122.7993 123.8364 106.5055 129.6578 117.0337 121.9218 121.0445 110.6362 111.5942 109.8468 108.329 108.1908 108.1421 116.4956 121.4117 122.0926 121.5296 119.123 119.3475 121.2558 119.1709 119.5733 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 7 6 6 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 3 13 13 13 14 14 14 1 1 4 4 4 4 15 15 6 6 19 19 8 8 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 6 6 7 7 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 10 2 3 6 8 6 8 9 13 14 9 13 14 1 2 1 2 1 10 1 10 11 15 11 15 16 17 18 16 17 18 16 17 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 0.0052 -179.7787 -179.8171 0.374 177.8882 -2.9019 0.6306 179.8405 -76.7823 46.2613 162.0836 100.1696 -136.7868 -20.9645 -0.6271 179.579 -178.0195 2.1867 -0.3803 179.4163 -179.7033 0.0933 -179.1799 0.7852 -0.0629 179.9022 -61.7083 58.9862 178.9128 176.7775 -62.528 57.3986 57.3764 178.071 -62.0024 179.7173 -0.1748 -0.0404 -179.9325 -0.0137 -179.9723 -179.9791 0.0624 -0.0375 -180.0003 179.8538 -0.1089 0.0656 -179.9718 -179.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307088 0.000000 2.295205 2.338909 0.000000 2.302961 3.424946 1.377939 0.000000 3.695658 3.008631 1.441184 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-1.15662 0.72267 0.12058 -0.44810 -0.05708 -0.39998 0.27661 -0.08758 -0.50857 0.31545 0.46685 0.59356 -0.74825 -0.24363 -0.43376 -0.09374 0.08427 -1.47847 0.76847 0.40765 -1.99610 2.41720 1.85077 -1.23583 -0.25838 2.68921 -0.72011 -0.21243 -0.36689 -0.07018 -0.08992 0.03478 -0.08325 -0.07370 0.02291 0.03080 0.01562 -0.03643 -0.05721 -0.05137 0.01645 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13241 0.85916 0.96253 0.89458 0.99995 1.16874 1.25968 0.14033 0.33256 0.44912 1.13247 0.85922 0.97488 0.83248 1.08423 1.24668 1.06976 0.23731 0.38269 0.38084 1.15905 0.83106 0.82037 0.69514 0.98974 0.97886 1.17207 0.05912 0.09423 0.42070 1.17421 0.81397 0.76732 0.23570 0.83832 0.96793 0.85401 -0.11183 -0.07813 0.19790 1.17423 0.81429 0.73600 0.62115 0.89537 0.84906 0.92906 0.14510 0.10838 0.10964 1.17424 0.81390 0.77118 0.28237 0.90287 0.84149 0.87530 -0.07773 0.04469 0.19426 1.17436 0.81419 0.79204 0.13795 0.85286 0.84431 0.82622 0.08526 0.18314 0.15858 1.17427 0.81412 0.74722 0.49964 0.92359 0.93106 0.80956 0.04599 0.15203 0.25049 1.17419 0.81436 0.72758 0.66965 0.92792 0.92647 0.88081 0.20687 0.21141 0.13082 1.17430 0.81410 0.75045 0.52549 0.91239 0.95479 0.78637 0.04435 0.14650 0.23397 1.17438 0.81414 0.75419 0.52428 0.92032 0.93115 0.76902 0.03370 0.07215 0.23688 1.17437 0.81417 0.75391 0.51243 0.94251 0.90431 0.77791 0.14356 -0.04348 0.24276 0.51763 0.25797 0.51305 0.22976 0.51844 0.23359 0.51145 0.23824 0.51397 0.25945 0.51275 0.26015 0.51537 0.22385 0.51890 0.24709 0.51846 0.24335 -2.1614 4.5313 0.2958 5.0290 -68.7569 -70.0283 -71.0949 10.6109 1.0752 1.5616 1.2032 -0.0683 -1.1349 10.6109 1.0752 1.5616 -46.9826 6.3902 3.1902 -19.9031 18.7809 -1.7323 7.1631 -7.7571 3.6710 -0.6873 -1552.8037 -801.7888 -140.4675 39.7175 18.1630 2.9638 12.8095 5.5036 2.4547 -395.7948 -305.0674 -159.7643 11.9616 4.9933 -8.8121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379910 0.000000 2.290771 2.394600 0.000000 2.314513 3.525380 1.411426 0.000000 3.708906 3.003048 1.472300 2.578278 0.000000 1.415626 3.497247 2.266504 1.418338 3.702247 0.000000 1.454477 1.240573 1.404155 2.314409 2.523319 2.306748 0.000000 3.644286 4.880858 2.580108 1.405593 3.249099 2.456447 3.698476 0.000000 4.551320 3.859449 2.510517 3.324714 1.542793 4.458538 3.463863 3.728706 0.000000 2.523772 4.818352 3.607274 2.471008 4.987066 1.396059 3.672170 2.896301 5.641087 0.000000 4.178923 5.893978 3.786491 2.408398 4.641906 2.778794 4.658552 1.418523 5.066273 2.473005 0.000000 3.754952 5.871252 4.179428 2.799058 5.345594 2.394760 4.650868 2.474888 5.870028 1.420167 1.417628 0.000000 4.329929 3.884407 2.099554 2.798088 1.105935 4.074058 3.307843 3.078236 2.195885 5.226955 4.470801 5.361234 0.000000 3.970829 2.591158 2.078109 3.407106 1.103640 4.307232 2.581053 4.254313 2.185488 5.666641 5.616363 6.199118 1.785994 0.000000 4.505049 5.337293 2.942815 2.190779 3.092085 3.458525 4.262457 1.094221 3.398150 3.990504 2.193276 3.467795 2.671344 4.151227 0.000000 4.431130 3.531855 2.798781 3.713983 2.190354 4.582079 3.344323 4.355946 1.103414 5.790952 5.601250 6.206661 3.110716 2.517507 4.230525 0.000000 4.717929 4.555499 2.793134 3.123550 2.203129 4.317247 3.909933 3.175211 1.104317 5.308835 4.403309 5.316329 2.576404 3.112166 2.764474 1.789811 0.000000 5.577813 4.625929 3.453793 4.304522 2.181254 5.504437 4.395037 4.559391 1.104713 6.685483 5.917847 6.836982 2.517764 2.535789 4.021855 1.788571 1.788751 0.000000 2.837382 5.217032 4.438331 3.462782 5.877561 2.175842 4.204316 3.989266 6.547050 1.093032 3.472547 2.204772 6.192085 6.452967 5.083482 6.579914 6.270999 7.614895 0.000000 5.273202 6.924355 4.722424 3.404072 5.388713 3.873668 5.698342 2.173304 5.689605 3.456150 1.095027 2.174942 5.073029 6.409744 2.515824 6.314978 4.907860 6.430579 4.369366 0.000000 4.676901 6.888505 5.272075 3.893549 6.433370 3.391387 5.685655 3.458134 6.915426 2.174973 2.177060 1.094627 6.412997 7.292371 4.361631 7.241497 6.300152 7.871693 2.534596 2.494545 0.000000 1.5797351 0.8021235 0.5572359 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3897 LenP2D= 13938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.10D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.580103045603 -552.426283524272 0.153819521331 -552.758136479260 -0.331852954988 -552.817643925954 -0.059507446694 -552.854842625341 -0.037198699387 -552.858801967186 -0.003959341845 -552.859180405548 -0.000378438362 -552.859199061593 -0.000018656045 -552.859205013001 -0.000005951408 -552.859195039964 0.000009973036 -552.859195106188 -0.000000066224 -552.859195191866 -0.000000085678 -552.859195272588 -0.000000080722 -552.859195287085 -0.000000014497 -552.859195288020 -0.000000000935 -552.859195288050 -0.000000000030 -552.859195288059 -0.000000000008 -552.859195288071 -0.000000000013 -552.859195288 18 5.511360708250e+02 -2.664600154668e+03 8.730531361807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50344653e-01 1.78273234e+00 1.16385692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003148079 0.001782719 -0.000202857 0.031199648 -0.013022663 0.000879454 -0.008013860 -0.000547027 0.005481779 0.004026063 0.012668805 0.000974521 0.017857503 -0.004416843 0.003921657 -0.040047604 -0.018840623 -0.006283904 0.035041117 -0.003704480 0.002533626 -0.004929150 0.015088759 0.001662887 0.001695605 0.006529754 -0.009219925 -0.008193691 -0.011476104 -0.002409118 -0.011297178 0.001437317 -0.000490563 -0.009956896 0.007799003 0.000294812 -0.005039942 0.001925664 0.003997753 0.003849454 -0.002575931 0.004360073 0.003643462 0.006387745 0.001077722 0.003092781 -0.003948304 -0.002074185 -0.004547715 0.003301835 -0.003772260 0.004384782 0.005050012 0.000607428 -0.001161880 -0.006748527 -0.001061330 -0.003343665 0.004259746 0.000332037 -0.005110756 -0.000950857 -0.000609607 0.040047604 0.009980217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.872609418575 -552.872650574649 -0.000041156075 -552.872648536801 0.000002037848 -552.872650895027 -0.000002358226 -552.872650933926 -0.000000038899 -552.872650951708 -0.000000017782 -552.872650952369 -0.000000000661 -552.872650952389 -0.000000000021 -552.872650952408 -0.000000000019 -552.872650952 9 5.502563481810e+02 -2.638367763040e+03 8.605535677229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13245 0.85917 0.96026 0.90678 0.97624 1.17290 1.25261 0.16595 0.35501 0.46192 1.13253 0.85915 0.97947 0.84096 1.07032 1.23180 1.07749 0.24597 0.37931 0.38688 1.15914 0.83105 0.81962 0.72452 0.96969 0.96447 1.16526 0.08033 0.10866 0.43051 1.17430 0.81406 0.76362 0.29844 0.81542 0.95292 0.84298 -0.10544 -0.08586 0.20596 1.17431 0.81430 0.73540 0.63538 0.87141 0.84869 0.91864 0.14432 0.10282 0.11445 1.17435 0.81395 0.77004 0.33312 0.88478 0.82420 0.85894 -0.08277 0.04071 0.19968 1.17448 0.81425 0.79168 0.16541 0.83579 0.83171 0.80791 0.07731 0.16578 0.16202 1.17433 0.81415 0.74779 0.52030 0.90951 0.92208 0.79950 0.04548 0.14319 0.25545 1.17424 0.81439 0.72623 0.68333 0.92568 0.91209 0.87411 0.21319 0.19995 0.13681 1.17434 0.81414 0.75003 0.54189 0.89603 0.94860 0.78449 0.04539 0.13393 0.23995 1.17441 0.81417 0.75396 0.53112 0.90931 0.92670 0.76760 0.03230 0.06816 0.24146 1.17440 0.81420 0.75404 0.52424 0.93535 0.89701 0.77219 0.14023 -0.04360 0.24691 0.51331 0.26453 0.50908 0.23532 0.51350 0.24381 0.50844 0.24937 0.51045 0.26182 0.50841 0.26599 0.51029 0.23316 0.51499 0.25645 0.51471 0.25170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.243302 -0.203884 -0.253265 0.323604 -0.359722 0.183003 0.173657 -0.331769 -0.660023 -0.328811 -0.219189 -0.214976 0.222164 0.255593 0.242689 0.242183 0.227733 0.225604 0.256557 0.228560 0.233594 0.00000 -8.13893316e-01 1.83093100e+00 2.96137679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0687 4.6538 0.0753 5.0934 -67.5743 -70.4966 -71.7253 10.7966 0.7825 1.7001 2.3578 -0.5646 -1.7932 10.7966 0.7825 1.7001 -48.1113 10.2561 0.4660 -21.2851 20.0599 -4.8878 7.2894 -6.9659 0.9386 0.3080 -1601.8525 -836.2329 -143.4079 48.5673 2.5515 10.3525 26.2274 -12.2206 16.8424 -410.1327 -317.6095 -166.8569 17.2140 -2.0600 -6.7117 0 -552.872651 6.093E-9 6.745E-5 1.7529571,-0.4197418,-1.3332153,8.0270118,0.5818056,1.2640082 C01 [X(C9H9N1O2)] -0.8138933 1.830931 0.0296138 @ 0.000177925 0.000012010 0.000010552 0.000025957 0.000013714 -0.000009129 -0.000241635 0.000118209 -0.000141470 0.000192037 -0.000029935 0.000082165 0.000124943 -0.000003589 0.000089593 -0.000184560 0.000061412 -0.000000392 -0.000109837 -0.000149218 0.000005513 0.000007347 -0.000007582 -0.000032726 -0.000014355 0.000007511 -0.000022127 0.000050054 -0.000033666 0.000002332 -0.000029264 -0.000064721 0.000001914 -0.000006290 0.000087732 -0.000003213 -0.000012186 0.000005243 -0.000010359 -0.000014842 -0.000013193 -0.000021671 0.000007400 -0.000008336 0.000004637 -0.000002329 -0.000000355 0.000011651 0.000009151 -0.000005016 0.000021998 0.000013897 -0.000005504 0.000010985 0.000000907 0.000009868 -0.000005355 0.000006264 0.000005895 0.000006349 -0.000000583 -0.000000481 -0.000001246 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000035453 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26478.inp" -scrdir="/scratch/" chk=000035453-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000273 0.000074 0.016765 0.004713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.6852090155 138 324 138 43 43 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 21 21 21 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 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379909 0.000000 2.290771 2.394600 0.000000 2.314514 3.525380 1.411425 0.000000 3.708906 3.003049 1.472301 2.578277 0.000000 1.415627 3.497247 2.266504 1.418338 3.702247 0.000000 1.454477 1.240572 1.404155 2.314409 2.523319 2.306749 0.000000 3.644286 4.880858 2.580109 1.405593 3.249099 2.456446 3.698476 0.000000 4.551320 3.859449 2.510518 3.324713 1.542793 4.458538 3.463863 3.728707 0.000000 2.523772 4.818352 3.607274 2.471008 4.987066 1.396058 3.672169 2.896300 5.641087 0.000000 4.178923 5.893978 3.786490 2.408398 4.641905 2.778794 4.658552 1.418523 5.066274 2.473004 0.000000 3.754952 5.871252 4.179428 2.799058 5.345594 2.394760 4.650868 2.474887 5.870028 1.420166 1.417628 0.000000 4.329930 3.884408 2.099554 2.798087 1.105935 4.074058 3.307843 3.078236 2.195885 5.226955 4.470801 5.361234 0.000000 3.970829 2.591158 2.078108 3.407105 1.103640 4.307232 2.581053 4.254312 2.185487 5.666640 5.616362 6.199118 1.785994 0.000000 4.505049 5.337294 2.942815 2.190779 3.092085 3.458525 4.262458 1.094222 3.398151 3.990503 2.193275 3.467796 2.671343 4.151226 0.000000 4.431130 3.531855 2.798781 3.713983 2.190354 4.582078 3.344322 4.355947 1.103414 5.790951 5.601250 6.206660 3.110716 2.517507 4.230525 0.000000 4.717929 4.555499 2.793134 3.123550 2.203129 4.317246 3.909933 3.175211 1.104318 5.308834 4.403308 5.316329 2.576404 3.112166 2.764474 1.789811 0.000000 5.577812 4.625929 3.453793 4.304521 2.181254 5.504436 4.395037 4.559391 1.104712 6.685482 5.917847 6.836981 2.517764 2.535788 4.021855 1.788571 1.788751 0.000000 2.837382 5.217032 4.438331 3.462782 5.877561 2.175842 4.204316 3.989266 6.547050 1.093033 3.472547 2.204771 6.192085 6.452966 5.083482 6.579913 6.270999 7.614894 0.000000 5.273202 6.924355 4.722424 3.404072 5.388712 3.873667 5.698343 2.173304 5.689605 3.456150 1.095027 2.174942 5.073029 6.409744 2.515824 6.314978 4.907860 6.430579 4.369366 0.000000 4.676901 6.888506 5.272075 3.893550 6.433370 3.391387 5.685655 3.458133 6.915427 2.174973 2.177060 1.094627 6.412997 7.292370 4.361631 7.241497 6.300152 7.871693 2.534596 2.494545 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s3;s4;s5;s6;s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5797351 0.8021235 0.5572359 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= 4095 NPrTT= 21189 LenC2= 3897 LenP2D= 13938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.10D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.606616958548 -552.408016896812 0.198600061736 -552.762455856337 -0.354438959525 -552.828243289421 -0.065787433085 -552.861460137147 -0.033216847726 -552.871970375695 -0.010510238548 -552.872606178803 -0.000635803108 -552.872631523946 -0.000025345143 -552.872646479058 -0.000014955112 -552.872674489067 -0.000028010009 -552.872674316236 0.000000172831 -552.872674662579 -0.000000346343 -552.872674711252 -0.000000048673 -552.872674731466 -0.000000020214 -552.872674732039 -0.000000000573 -552.872674732089 -0.000000000050 -552.872674732100 -0.000000000011 -552.872674732 17 5.502562483541e+02 -2.638367546088e+03 8.605534139859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 4160749568 MDV= 4114673249 LenX= 4114673249 LenY= 4114653764 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347502. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 3.24D+02 1.23D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 8.33D+01 2.06D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 3.93D-01 8.54D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 1.78D-04 1.72D-03. 46 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 3.91D-08 2.71D-05. 8 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 4.44D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 9.49D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.617 9.481 112.609 4.620 -5.894 55.465 293.726 38.143 234.432 13.885 -20.309 84.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT522.299S Fri May 5 14:55:19 2017 -18.82894 -18.76252 -14.07105 -10.05539 -9.97778 -9.96852 -9.95960 -9.92967 -9.92653 -9.92238 -9.92098 -9.90609 -1.03938 -0.96015 -0.89688 -0.79254 -0.72300 -0.69733 -0.68518 -0.61521 -0.58220 -0.57599 -0.54471 -0.49526 -0.48290 -0.44590 -0.42511 -0.42241 -0.42065 -0.40584 -0.37976 -0.37846 -0.35845 -0.35070 -0.34782 -0.34268 -0.33057 -0.31652 -0.30839 -0.28130 -0.24821 -0.23192 -0.20321 -0.05671 -0.04089 -0.01271 0.04173 0.06974 0.07941 0.08448 0.09865 0.10652 0.11356 0.12760 0.13529 0.13737 0.14601 0.15866 0.16575 0.17414 0.18108 0.20334 0.22038 0.22091 0.23460 0.24209 0.24804 0.25601 0.26244 0.28069 0.29604 0.31039 0.31792 0.32383 0.33152 0.34244 0.34861 0.35832 0.36649 0.38150 0.39301 0.40167 0.40797 0.41192 0.41866 0.42939 0.44292 0.49055 0.50096 0.50953 0.52172 0.57340 0.58631 0.59558 0.61215 0.63271 0.65982 0.66857 0.69051 0.73624 0.77467 0.79980 0.83333 0.84844 0.88198 0.89735 0.91303 0.92269 0.94459 0.96006 0.99734 1.01709 1.05911 1.06853 1.08600 1.10081 1.11128 1.13787 1.18056 1.19496 1.25506 1.28382 1.44448 1.48407 1.63996 1.73065 22.25625 22.39279 22.49143 22.52437 22.56204 22.60420 22.62207 22.65287 22.75388 31.49862 41.50808 41.53056 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 O O N C C C C C C C C C H H H H H H H H H -0.243296 -0.203870 -0.253291 0.323592 -0.359731 0.182942 0.173614 -0.331740 -0.660040 -0.328800 -0.219175 -0.214933 0.222175 0.255604 0.242705 0.242192 0.227740 0.225605 0.256560 0.228566 0.233580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.243296 -0.203870 -0.253291 0.323592 0.118048 0.182942 0.173614 -0.089035 0.035497 -0.072240 0.009390 0.018648 0.00000 7.22624901e-01 1.86469545e+00 -1.27406204e-01 1.50617415e+02 9.48113875e+00 1.12608731e+02 4.61969677e+00 -5.89399087e+00 5.54649015e+01 -0.0007 0.0003 0.0003 3.1654 6.9170 10.9750 60.3932 89.3651 130.3939 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 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 60.3731 89.3649 130.3908 180.3823 220.2093 263.9145 306.0626 316.5715 403.9504 433.6177 485.5058 553.6670 572.1759 594.9860 648.1868 679.1171 702.8525 730.8229 748.6330 784.9370 827.9789 848.1566 883.7396 923.2734 934.9484 969.8651 1008.0412 1018.9867 1075.6737 1092.5202 1130.2649 1164.9935 1183.8634 1229.5437 1282.1099 1326.7650 1337.0791 1364.9209 1393.1758 1419.0472 1457.6973 1466.0474 1469.7827 1480.0941 1485.4338 1617.1094 1627.3882 1735.8490 2992.5717 3008.9834 3071.9990 3092.4058 3102.9415 3140.4070 3155.1216 3168.9346 3183.8221 2.6154 3.5522 7.9716 1.3633 3.3308 2.0201 5.1921 5.3390 3.7285 3.6447 7.3129 4.2173 4.0877 6.7803 7.1651 9.6569 5.7332 4.9046 1.2473 1.2501 7.8667 1.3610 5.0821 1.3769 2.5251 1.2970 2.5511 2.5683 3.2627 1.9924 1.5444 1.2102 1.8036 2.9632 1.3310 1.6954 2.5878 1.5487 1.2124 3.9059 2.5794 1.3691 1.0723 2.0022 1.1086 7.7237 8.0982 11.9905 1.0356 1.0631 1.1009 1.0993 1.1023 1.0860 1.0912 1.0967 1.0984 0.0056 0.0167 0.0799 0.0261 0.0952 0.0829 0.2866 0.3152 0.3585 0.4038 1.0156 0.7617 0.7885 1.4142 1.7737 2.6241 1.6687 1.5434 0.4119 0.4538 3.1775 0.5768 2.3385 0.6915 1.3005 0.7188 1.5273 1.5712 2.2243 1.4011 1.1625 0.9678 1.4893 2.6394 1.2891 1.7584 2.7258 1.7000 1.3865 4.6341 3.2292 1.7337 1.3649 2.5843 1.4412 11.9002 12.6363 21.2868 5.4642 5.6709 6.1210 6.1936 6.2532 6.3104 6.4002 6.4890 6.5599 0.3771 0.8866 0.4094 0.7531 1.1822 0.4216 3.2454 2.9224 5.1698 5.5547 2.5502 10.8308 1.6942 2.4566 12.4883 4.9282 0.6368 0.0586 119.5536 17.6578 28.7603 0.1231 79.4483 4.4533 9.9865 0.0376 22.1620 10.4832 1.9570 4.5691 22.0051 7.0170 5.6538 86.7392 1.3649 38.9976 73.1091 7.2088 16.8386 1.6900 11.5796 20.7787 35.3195 92.4263 40.0820 31.8413 9.0608 645.3765 17.3385 28.6852 0.7496 37.9434 21.6233 1.8319 14.5038 14.2183 5.5332 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.02 -0.04 -0.04 0.02 -0.09 -0.04 -0.03 -0.04 0.04 -0.04 -0.02 0.03 -0.04 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