Gaussian 09 GINC-KIMIK2031 CBGUSER 000274998 EM64L-G09RevD.01 9-Mar-2018 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 200.1072999999999 0 1 AuxInfo=1/0/N:15,8,9,12,13,10,7,11,14,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:25OOO1O1NN2C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s5;s1;s8s11;s9s11;s2s3s10;s1;s10;s10;s8;s9;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30907.inp" -scrdir="/scratch/" chk=000274998.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274998 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 7 7 8 8 9 9 10 10 10 11 11 12 13 15 15 15 11 15 14 25 14 6 6 7 10 8 9 12 18 13 19 14 16 17 12 13 20 21 22 23 24 1.3733 1.4491 1.3748 0.9964 1.2058 1.1978 1.3367 1.4548 1.4862 1.4108 1.401 1.3856 1.0982 1.3976 1.0911 1.5126 1.1237 1.1163 1.4145 1.401 1.0894 1.0853 1.0935 1.0938 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 6 6 7 4 5 5 8 7 7 12 7 7 13 5 5 5 14 14 16 1 1 12 8 8 11 9 9 11 2 2 3 1 1 1 22 22 23 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 25 7 10 10 5 8 9 9 12 18 18 13 19 19 14 16 17 16 17 17 12 13 13 11 20 20 11 21 21 3 10 10 22 23 24 23 24 24 118.0444 112.91 118.3122 124.3719 117.3138 118.7064 119.6393 119.1368 121.218 119.4627 119.9707 120.5665 119.7445 120.3941 119.86 112.045 109.2818 110.5512 109.3508 109.1151 106.3281 112.5115 125.6535 121.8349 119.0191 121.5859 119.3928 118.7129 119.7036 121.5824 120.2772 108.3263 131.373 110.3606 110.3482 101.63 112.1138 110.9838 110.9358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 25 25 7 10 6 6 10 10 6 6 6 7 7 7 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 5 5 16 16 17 17 1 1 13 13 1 1 12 12 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 14 14 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 13 22 23 24 3 10 4 4 8 9 8 9 14 16 17 14 16 17 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 2 3 2 3 2 3 8 20 8 20 9 21 9 21 178.7715 -1.3591 62.7335 -61.731 -179.4685 -1.4337 -179.8639 179.3245 -0.1308 -108.4854 70.6461 71.0086 -109.8599 90.0747 -31.284 -147.9791 -89.3856 149.2557 32.5606 -179.7909 0.3 1.0962 -178.813 -179.9712 -0.4073 -0.8539 178.71 -0.6865 179.8553 179.2221 -0.2361 0.2121 179.8456 -179.3542 0.2794 -153.2873 28.5193 -31.9683 149.8383 83.9488 -94.2446 179.936 -0.5937 0.0608 179.5312 -179.6769 0.6968 0.1812 -179.4452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5477 LenP2D= 18588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.01D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00354 0.00539 0.00999 0.01043 0.01732 0.01964 0.02006 0.02015 0.02045 0.02064 0.02083 0.02100 0.02106 0.02126 0.02157 0.03902 0.04202 0.04966 0.06314 0.09891 0.10095 0.10608 0.13263 0.15303 0.15733 0.15990 0.16000 0.16019 0.16040 0.16150 0.16718 0.21913 0.22630 0.22908 0.23511 0.24287 0.24555 0.24985 0.25598 0.26018 0.26519 0.28765 0.30899 0.31533 0.32067 0.33800 0.33860 0.34350 0.34395 0.34701 0.34875 0.34991 0.35398 0.37979 0.39006 0.40582 0.41423 0.42072 0.43719 0.44979 0.45056 0.48145 0.49014 0.49729 0.51497 0.58053 0.83288 1.00787 RFO step: Lambda=-6.21267226D-08. 1 2 0.00119092 0.00000098 0.00000060 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.64618 2.77050 2.63977 1.88125 2.35319 2.42696 2.65791 2.70795 2.77255 2.68317 2.67578 2.65319 2.06771 2.66315 2.06541 2.89264 2.08761 2.08400 2.67893 2.68049 2.06690 2.06682 2.09246 2.09224 2.07784 2.05275 1.91593 2.04111 2.09107 2.15057 1.98354 2.09961 2.09490 2.08865 2.09668 2.10316 2.08237 2.09942 2.08482 2.09895 1.98258 1.88987 1.91054 1.87787 1.90245 1.89877 2.01439 2.17710 2.09169 2.09772 2.11356 2.07166 2.09201 2.07681 2.11428 2.15499 1.90600 2.22178 1.94237 1.94182 1.83388 1.91457 1.91452 1.91516 3.11688 -0.02523 1.08729 -1.05363 -3.12500 -0.01500 -3.12743 -3.12590 -0.01496 -2.64018 0.49365 0.53321 -2.61615 1.50259 -0.58220 -2.64976 -1.67166 2.52673 0.45917 -3.13147 0.05773 0.01786 -3.07612 -3.13671 0.00647 -0.00283 3.14035 -0.01844 -3.13620 3.07611 -0.04165 -0.01152 -3.13945 3.12848 0.00055 -2.84652 0.32566 -0.75490 2.41728 1.30135 -1.80966 -3.13808 -0.01975 0.00400 3.12233 -3.13007 -0.00244 0.01099 3.13862 0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00007 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00006 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00006 -0.00006 0.00001 0.00008 -0.00006 0.00005 -0.00002 -0.00002 0.00000 0.00006 -0.00001 0.00003 0.00002 -0.00001 0.00006 -0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00012 0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00008 0.00007 0.00000 0.00001 -0.00001 0.00006 0.00006 0.00006 -0.00007 0.00007 -0.00020 0.00001 -0.00006 0.00004 -0.00004 0.00008 -0.00005 -0.00002 0.00006 -0.00005 0.00009 -0.00016 0.00008 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00003 -0.00011 -0.00019 0.00011 0.00097 0.00107 0.00065 0.00075 0.00014 0.00014 0.00031 0.00047 0.00047 0.00064 0.00003 -0.00013 -0.00007 -0.00024 -0.00007 -0.00005 0.00004 0.00006 0.00006 -0.00006 0.00022 0.00010 0.00002 -0.00002 0.00000 -0.00004 -0.00102 -0.00117 -0.00096 -0.00111 -0.00119 -0.00134 -0.00004 0.00007 0.00000 0.00011 0.00001 0.00005 -0.00003 0.00000 0.00007 0.00005 0.00012 0.00001 -0.00005 -0.00011 -0.00006 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00004 -0.00005 -0.00001 0.00007 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00013 -0.00008 0.00006 -0.00003 -0.00002 0.00013 0.00003 0.00005 -0.00008 0.00004 0.00013 -0.00016 0.00004 0.00003 -0.00007 -0.00021 0.00008 0.00001 0.00003 0.00004 0.00006 -0.00005 0.00017 -0.00012 0.00007 0.00000 -0.00007 0.00005 -0.00015 0.00010 0.00006 0.00003 -0.00008 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00015 0.00025 -0.00007 -0.00003 -0.00004 -0.00025 -0.00049 -0.00026 0.00038 0.00010 -0.00016 -0.00056 -0.00082 0.00016 0.00020 0.00008 0.00084 0.00088 0.00076 -0.00020 -0.00038 0.00006 -0.00012 0.00015 0.00007 -0.00012 -0.00019 0.00002 0.00007 0.00021 0.00026 0.00008 0.00003 0.00016 0.00010 -0.00110 -0.00136 -0.00111 -0.00137 -0.00101 -0.00126 0.00004 0.00000 -0.00006 -0.00010 -0.00010 -0.00005 0.00001 0.00006 0.00003 0.00005 0.00013 -0.00002 -0.00010 -0.00017 -0.00005 0.00003 -0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00007 0.00000 0.00010 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00007 0.00003 0.00012 -0.00002 -0.00008 0.00018 0.00001 0.00007 -0.00008 0.00005 0.00005 -0.00009 0.00004 0.00004 -0.00008 -0.00014 0.00013 0.00008 -0.00004 0.00011 -0.00014 -0.00004 0.00011 -0.00008 0.00003 0.00009 -0.00012 0.00003 -0.00008 0.00005 0.00015 -0.00014 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00015 0.00021 -0.00009 -0.00007 -0.00007 -0.00022 -0.00061 -0.00045 0.00049 0.00107 0.00091 0.00009 -0.00007 0.00029 0.00034 0.00039 0.00130 0.00135 0.00140 -0.00017 -0.00052 -0.00001 -0.00036 0.00008 0.00002 -0.00008 -0.00013 0.00008 0.00001 0.00043 0.00036 0.00010 0.00001 0.00015 0.00006 -0.00212 -0.00253 -0.00207 -0.00248 -0.00220 -0.00261 0.00000 0.00007 -0.00006 0.00001 -0.00009 0.00000 -0.00003 0.00006 2.64621 2.77055 2.63989 1.88123 2.35308 2.42679 2.65785 2.70798 2.77252 2.68320 2.67576 2.65317 2.06772 2.66322 2.06541 2.89275 2.08759 2.08395 2.67898 2.68049 2.06691 2.06683 2.09247 2.09225 2.07784 2.05282 1.91597 2.04123 2.09105 2.15050 1.98372 2.09962 2.09497 2.08857 2.09674 2.10322 2.08228 2.09946 2.08486 2.09886 1.98243 1.89000 1.91062 1.87783 1.90256 1.89863 2.01436 2.17722 2.09161 2.09776 2.11365 2.07154 2.09204 2.07673 2.11434 2.15514 1.90586 2.22178 1.94237 1.94180 1.83393 1.91456 1.91450 1.91514 3.11703 -0.02502 1.08720 -1.05371 -3.12508 -0.01522 -3.12804 -3.12635 -0.01447 -2.63911 0.49455 0.53329 -2.61623 1.50289 -0.58186 -2.64937 -1.67036 2.52808 0.46057 -3.13164 0.05722 0.01785 -3.07648 -3.13663 0.00649 -0.00291 3.14021 -0.01836 -3.13619 3.07654 -0.04129 -0.01142 -3.13944 3.12863 0.00061 -2.84864 0.32313 -0.75697 2.41480 1.29916 -1.81226 -3.13808 -0.01968 0.00394 3.12234 -3.13016 -0.00244 0.01096 3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.005025 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121807e-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 1 1 2 2 3 4 5 5 5 7 7 8 8 9 9 10 10 10 11 11 12 13 15 15 15 11 15 14 25 14 6 6 7 10 8 9 12 18 13 19 14 16 17 12 13 20 21 22 23 24 1.4003 1.4661 1.3969 0.9955 1.2453 1.2843 1.4065 1.433 1.4672 1.4199 1.416 1.404 1.0942 1.4093 1.093 1.5307 1.1047 1.1028 1.4176 1.4185 1.0938 1.0937 1.1073 1.1072 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 6 6 7 4 5 5 8 7 7 12 7 7 13 5 5 5 14 14 16 1 1 12 8 8 11 9 9 11 2 2 3 1 1 1 22 22 23 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 25 7 10 10 5 8 9 9 12 18 18 13 19 19 14 16 17 16 17 17 12 13 13 11 20 20 11 21 21 3 10 10 22 23 24 23 24 24 117.6137 109.7749 116.9468 119.8096 123.2187 113.6482 120.2988 120.029 119.6707 120.1312 120.5024 119.311 120.2879 119.4512 120.2608 113.5934 108.2817 109.4657 107.5939 109.0025 108.7915 115.4162 124.7387 119.8452 120.1906 121.0982 118.6974 119.8631 118.9926 121.1396 123.4716 109.2059 127.2984 111.2893 111.2579 105.0735 109.697 109.694 109.7304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 25 25 7 10 6 6 10 10 6 6 6 7 7 7 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 5 5 16 16 17 17 1 1 13 13 1 1 12 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 14 14 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 12 13 22 23 24 3 10 4 4 8 9 8 9 14 16 17 14 16 17 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 2 3 2 3 2 3 8 20 8 20 9 21 9 178.5842 -1.4456 62.297 -60.3687 -179.0494 -0.8596 -179.1886 -179.1009 -0.8572 -151.2712 28.2839 30.5504 -149.8945 86.0922 -33.3576 -151.82 -95.7793 144.771 26.3086 -179.42 3.3079 1.0234 -176.2488 -179.7202 0.3707 -0.1623 179.9285 -1.0563 -179.6908 176.2483 -2.3861 -0.6598 -179.877 179.2486 0.0314 -163.0935 18.6587 -43.2525 138.4997 74.5621 -103.6856 -179.7987 -1.1318 0.2294 178.8964 -179.3395 -0.1396 0.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 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7.152096 5.832682 5.499626 3.758588 4.231251 2.450275 2.829635 1.409277 4.961045 1.418453 2.454202 0.000000 7.218360 1.396905 1.245252 3.258595 2.508675 3.308595 3.457033 3.545698 4.797072 1.530722 5.933851 4.911790 5.883618 0.000000 1.466086 9.619655 8.162689 8.376515 6.539297 7.100991 5.133979 4.896525 4.299928 7.596052 2.452217 3.725545 2.891373 8.371489 0.000000 7.458207 2.495464 3.242374 2.302905 2.095196 2.601133 3.368286 4.050474 4.391324 1.104717 6.094657 5.402254 5.671200 2.141445 8.402116 0.000000 6.218273 2.759439 3.090312 3.664648 2.108825 3.350828 2.673278 2.791702 3.908123 1.102804 4.954749 4.049667 4.897230 2.158379 7.325189 1.794843 0.000000 4.542769 3.990162 2.794179 4.810961 2.714945 4.017339 2.188703 1.094188 3.446619 2.753428 3.432355 2.161626 3.922586 2.890596 5.851546 3.848711 2.458293 0.000000 4.664152 6.368047 5.342495 3.721117 2.686069 2.537094 2.172875 3.439707 1.092966 4.063663 3.440370 3.918623 2.175559 5.174251 4.963070 4.430962 4.362153 4.348025 0.000000 2.562184 6.467851 5.124675 6.858583 4.651238 5.798009 3.446280 2.180341 3.919208 5.083558 2.166812 1.093757 3.436616 5.390905 4.024807 6.126958 4.618356 2.504971 5.012165 0.000000 2.790242 8.147030 6.834218 6.127864 4.628263 4.873645 3.433766 3.923240 2.162509 5.897884 2.193794 3.453114 1.093714 6.880143 2.590164 6.512078 5.870113 5.016123 2.490215 4.348250 0.000000 2.134080 9.744321 8.488502 8.317169 6.545965 7.067843 5.196443 5.142108 4.229249 7.595512 2.783860 4.106666 2.882483 8.544385 1.107281 8.299861 7.281422 6.147777 4.757263 4.537515 2.380379 0.000000 2.133600 9.752032 8.135393 8.182842 6.526707 6.899716 5.177514 5.113763 4.219615 7.717643 2.769712 4.083279 2.874147 8.438096 1.107163 8.504397 7.603056 6.098522 4.755864 4.506525 2.390589 1.810602 0.000000 2.048622 10.465322 8.983894 9.427617 7.534461 8.153556 6.111682 5.715754 5.365758 8.527049 3.326617 4.430179 3.962977 9.237868 1.099547 9.370847 8.194597 6.590395 6.059002 4.488437 3.684020 1.804347 1.804653 0.000000 8.968573 0.995514 2.422688 4.680290 4.446292 5.081788 5.409899 5.316655 6.765058 3.268118 7.754040 6.602704 7.820804 1.970626 10.202099 3.446061 3.643691 4.456618 7.124527 6.881323 8.835298 10.411444 10.305350 11.009834 0.000000 1.3506413 0.2813242 0.2437037 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5438 LenP2D= 18412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.59D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -758.035585377932 -757.873980932844 0.161604445088 -758.197637751014 -0.323656818170 -758.169488345653 0.028149405361 -758.281114787232 -0.111626441580 -758.323419285761 -0.042304498529 -758.326098137220 -0.002678851459 -758.326522940127 -0.000424802907 -758.326558058398 -0.000035118270 -758.326559498684 -0.000001440286 -758.326579812680 -0.000020313997 -758.326579987850 -0.000000175170 -758.326579966215 0.000000021635 -758.326580032315 -0.000000066100 -758.326580040320 -0.000000008005 -758.326580041187 -0.000000000867 -758.326580041230 -0.000000000043 -758.326580041241 -0.000000000011 -758.326580041259 -0.000000000017 -758.326580041 19 7.558518134570e+02 -3.701918508095e+03 1.224211846121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22197339e+00 4.97171446e-01 -1.43915949e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009015865 0.006595694 0.002353769 -0.023078063 -0.000346700 -0.017665743 0.031196783 0.032128164 0.052390055 -0.117870359 -0.022584278 -0.008695217 0.020674835 0.040968836 -0.037001616 0.105961972 -0.011084213 0.036469289 -0.011381154 -0.008082772 0.003538631 -0.012932700 0.005929379 0.003073256 -0.005920228 -0.004873061 -0.001083244 -0.004123916 -0.015716835 -0.007279248 -0.003295218 0.012257281 0.005390358 0.002332835 -0.001210891 -0.001075425 0.005378024 -0.003394372 -0.001583858 -0.027820871 -0.021783597 -0.039126891 0.005436570 0.011931637 0.005201653 0.006787687 0.007473094 0.006846110 -0.000795614 -0.001965257 0.009030153 0.001676145 -0.003244848 -0.001345209 -0.002307209 -0.001680522 -0.000624237 0.002178462 0.001558511 0.000826310 0.004216103 -0.003460044 -0.001818509 0.002073179 -0.004351353 -0.007852119 0.002542009 -0.008434244 0.001628344 0.005653417 -0.005407270 -0.002811351 0.004401445 -0.001222338 0.001214739 0.117870359 0.023361514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.352173043651 -758.352283154222 -0.000110110572 -758.352282587851 0.000000566371 -758.352283317939 -0.000000730089 -758.352314879488 -0.000031561548 -758.352304902908 0.000009976580 -758.352314988771 -0.000010085863 -758.352315530556 -0.000000541785 -758.352315554525 -0.000000023969 -758.352315560873 -0.000000006348 -758.352315561113 -0.000000000240 -758.352315561154 -0.000000000041 -758.352315561180 -0.000000000026 -758.352315561 13 7.550007258057e+02 -3.673925629332e+03 1.210698637740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.829398 -18.804162 -18.787495 -18.786516 -14.115340 -14.084708 -10.059540 -9.977577 -9.973650 -9.962493 -9.960158 -9.925344 -9.922983 -9.921845 -9.918181 -1.049288 -1.036497 -0.980015 -0.958710 -0.897547 -0.789308 -0.730088 -0.702649 -0.696136 -0.651968 -0.619942 -0.577870 -0.567740 -0.523587 -0.500907 -0.480721 -0.480226 -0.464773 -0.437948 -0.429585 -0.422950 -0.422612 -0.413036 -0.396032 -0.394886 -0.380058 -0.376951 -0.362764 -0.355141 -0.351729 -0.333988 -0.327884 -0.306349 -0.295136 -0.291355 -0.259896 -0.249557 -0.243139 -0.198279 -0.193580 -0.105834 -0.070059 -0.052838 -0.031215 0.020648 0.033802 0.074186 0.078128 0.085642 0.089418 0.094290 0.119133 0.121083 0.132770 0.138189 0.145532 0.149051 0.159929 0.166873 0.169618 0.187227 0.193593 0.205634 0.212656 0.221828 0.226631 0.252221 0.270417 0.277769 0.284022 0.287890 0.299180 0.307313 0.325637 0.331366 0.337994 0.342312 0.349720 0.358281 0.372635 0.377519 0.384198 0.394212 0.400728 0.415084 0.420033 0.435722 0.444147 0.451581 0.465552 0.469823 0.482836 0.488397 0.530103 0.544435 0.571486 0.584968 0.598017 0.607520 0.615129 0.633299 0.637289 0.646996 0.656788 0.698139 0.724112 0.739115 0.743837 0.771659 0.773923 0.809456 0.829779 0.851257 0.855119 0.868273 0.896115 0.911235 0.917166 0.934687 0.974617 0.986558 1.007334 1.024592 1.034776 1.041471 1.067728 1.089576 1.108345 1.139823 1.191777 1.212202 1.255315 1.298495 1.350083 1.461077 1.488410 1.544371 1.635840 1.685137 1.779873 22.257812 22.348287 22.502963 22.525280 22.559948 22.565731 22.610669 22.699743 22.762105 31.326105 31.488363 41.427905 41.481807 41.512172 41.547377 29.116121 29.116437 29.116962 29.117097 22.049064 22.044258 15.958024 15.957097 15.955688 15.956242 15.958292 15.954689 15.954548 15.954633 15.954402 2.434361 2.526504 2.541095 2.851477 2.169690 1.601153 1.689069 1.874917 1.623231 1.781407 1.912713 1.850173 1.567198 1.652283 1.441513 1.564776 1.577034 1.805175 1.772197 1.826888 1.757377 1.464729 1.355883 1.702611 1.240386 1.421025 1.634017 1.603263 2.169112 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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 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 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 N 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 1.13233 0.85936 0.94583 0.90128 0.96715 1.15478 1.30700 0.16457 0.35149 0.47706 1.13237 0.85938 0.95524 0.88690 1.07652 1.17494 1.19346 0.30107 0.40807 0.41787 1.13256 0.85912 0.98051 0.85191 1.20833 1.10747 1.05421 0.41672 0.38338 0.21682 1.13272 0.85892 0.98811 0.93140 0.94264 1.29855 1.05816 0.20534 0.45485 0.39442 1.15937 0.83075 0.84049 0.73720 0.97690 0.94783 1.09867 0.12893 0.10041 0.35081 1.16053 0.82954 0.96351 0.86928 0.96188 0.88956 0.82263 0.04144 0.17418 0.22889 1.17433 0.81415 0.76196 0.31115 0.80141 0.94263 0.84642 -0.09948 -0.20742 0.19906 1.17436 0.81409 0.75220 0.53664 0.93532 0.91455 0.77375 0.07847 0.08743 0.24194 1.17436 0.81404 0.75120 0.56363 0.90898 0.94221 0.76695 0.08021 0.14131 0.22804 1.17420 0.81423 0.73225 0.68010 0.89722 0.88433 0.89972 0.14456 0.15417 0.14746 1.17447 0.81404 0.77768 0.31203 0.77632 0.94463 0.80744 -0.05623 -0.07755 0.19766 1.17434 0.81409 0.74903 0.55817 0.90917 0.93448 0.78454 0.03971 0.14864 0.24393 1.17432 0.81414 0.74636 0.53464 0.92843 0.90972 0.79909 0.06799 0.07850 0.28039 1.17470 0.81404 0.81509 0.20817 0.78256 0.77250 0.86476 0.10131 0.15750 0.09027 1.17435 0.81432 0.74849 0.68917 0.82118 0.84789 0.96613 0.14421 0.14499 0.18688 0.49672 0.19578 0.50417 0.21574 0.51435 0.23759 0.51081 0.22362 0.51070 0.23407 0.51480 0.23853 0.51159 0.26591 0.51131 0.26313 0.51267 0.23889 0.47075 0.14245 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 O O O O N N C C C C C C C C C H H H H H H H H H H -0.260846 -0.405811 -0.211026 -0.265112 -0.171352 0.058563 0.455783 -0.308740 -0.370936 -0.528246 0.329508 -0.356107 -0.333579 0.219105 -0.537606 0.307494 0.280097 0.248055 0.265578 0.255229 0.246661 0.222493 0.225559 0.248432 0.386805 0.00000 1.20638303e+00 7.54618171e-01 -8.74497160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0663 1.9180 -2.2227 4.2452 -70.0946 -86.3551 -91.4515 -20.5359 2.7030 0.7038 12.5391 -3.7214 -8.8177 -20.5359 2.7030 0.7038 58.0926 22.0252 1.4761 0.8603 19.8574 14.3995 -1.7459 -9.6647 0.4261 -5.0646 -3473.0083 -836.9992 -215.8571 -318.0681 -106.8225 -30.8025 -10.2441 -21.8116 -36.2136 -819.5934 -787.3971 -191.5781 28.5359 -20.6044 45.9445 0 -758.3523156 7.566E-9 2.708E-5 9.3225374,-2.76676,-6.5557774,-15.2679483,2.0095938,0.5232511 C01 [X(C9H10N2O4)] 1.206383 0.7546182 -0.8744972 @ 0.000003526 0.000019129 0.000005690 -0.000034566 0.000019005 -0.000037185 0.000010029 -0.000018915 -0.000039513 0.000072451 -0.000005715 0.000029311 0.000038152 -0.000053848 0.000037360 -0.000108840 0.000063078 -0.000024704 -0.000014464 0.000008640 -0.000009526 -0.000002746 -0.000030135 0.000020201 -0.000002314 0.000011095 -0.000000036 -0.000021181 -0.000039032 -0.000060454 0.000017410 0.000000970 -0.000008985 -0.000027514 -0.000002674 -0.000007390 0.000004669 0.000009019 0.000001463 0.000026419 0.000026336 0.000093964 0.000014255 0.000008308 -0.000007011 0.000003936 0.000014909 0.000007263 -0.000004649 -0.000016525 0.000010627 0.000006890 0.000015132 -0.000017399 0.000009482 -0.000001225 0.000011984 0.000011289 0.000002298 -0.000003132 -0.000006414 -0.000010197 0.000001403 -0.000001191 -0.000007695 -0.000003473 -0.000000995 -0.000000918 0.000002173 0.000003132 -0.000003106 -0.000005719 0.000003234 -0.000007932 0.000003089 200.1072999999999 AuxInfo=1/0/N:15,8,9,12,13,10,7,11,14,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:25OOO1O1NN2C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s5;s1;s8s11;s9s11;s2s3s10;s1;s10;s10;s8;s9;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000274998 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,8,9,12,13,10,7,11,14,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:25OOO1O1NN2C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s5;s1;s8s11;s9s11;s2s3s10;s1;s10;s10;s8;s9;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31644.inp" -scrdir="/scratch/" chk=000274998-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274998 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000036 0.030102 0.009029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.8739282164 170 400 170 55 55 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 25 25 25 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 0 200.1072999999999 AuxInfo=1/0/N:15,8,9,12,13,10,7,11,14,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:25OOO1O1NN2C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s5;s1;s8s11;s9s11;s2s3s10;s1;s10;s10;s8;s9;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.430435 0.000000 6.990860 2.328250 0.000000 7.685350 4.005090 3.738048 0.000000 5.659486 3.685824 2.918336 2.253174 0.000000 6.439763 4.380993 3.603315 1.284290 1.406505 0.000000 4.226850 4.716200 3.577677 3.554040 1.432983 2.420412 0.000000 3.683200 4.751732 3.480794 4.691359 2.474363 3.679171 1.419871 0.000000 3.761070 6.048257 4.876180 4.100987 2.467636 2.844367 1.415964 2.451821 0.000000 6.560320 2.387736 2.490756 2.652839 1.467170 2.486470 2.551394 3.022998 3.779937 0.000000 1.400299 7.171533 5.775168 6.293051 4.262727 5.057041 2.829746 2.445965 2.447199 5.213898 0.000000 2.382118 6.087972 4.727851 5.949767 3.757500 4.829925 2.447180 1.404010 2.825710 4.402843 1.417630 0.000000 2.497303 7.152096 5.832682 5.499626 3.758588 4.231251 2.450274 2.829636 1.409277 4.961045 1.418454 2.454203 0.000000 7.218360 1.396906 1.245252 3.258595 2.508675 3.308595 3.457033 3.545698 4.797072 1.530722 5.933851 4.911791 5.883618 0.000000 1.466086 9.619656 8.162689 8.376516 6.539296 7.100991 5.133978 4.896526 4.299928 7.596052 2.452218 3.725545 2.891373 8.371489 0.000000 7.458208 2.495464 3.242374 2.302904 2.095197 2.601133 3.368287 4.050474 4.391324 1.104717 6.094657 5.402254 5.671200 2.141445 8.402116 0.000000 6.218274 2.759439 3.090311 3.664648 2.108824 3.350828 2.673278 2.791702 3.908123 1.102804 4.954749 4.049667 4.897230 2.158380 7.325188 1.794843 0.000000 4.542768 3.990162 2.794179 4.810962 2.714944 4.017339 2.188703 1.094187 3.446618 2.753428 3.432354 2.161626 3.922586 2.890596 5.851546 3.848712 2.458294 0.000000 4.664152 6.368047 5.342495 3.721117 2.686069 2.537094 2.172875 3.439706 1.092966 4.063663 3.440370 3.918624 2.175559 5.174250 4.963070 4.430962 4.362153 4.348025 0.000000 2.562184 6.467851 5.124675 6.858583 4.651237 5.798009 3.446280 2.180342 3.919208 5.083558 2.166812 1.093757 3.436617 5.390906 4.024807 6.126959 4.618357 2.504971 5.012165 0.000000 2.790243 8.147030 6.834218 6.127864 4.628262 4.873645 3.433765 3.923239 2.162508 5.897884 2.193795 3.453114 1.093714 6.880142 2.590164 6.512078 5.870113 5.016122 2.490215 4.348250 0.000000 2.134079 9.744321 8.488502 8.317169 6.545964 7.067844 5.196442 5.142108 4.229249 7.595512 2.783861 4.106665 2.882483 8.544385 1.107280 8.299862 7.281422 6.147777 4.757263 4.537515 2.380379 0.000000 2.133601 9.752032 8.135392 8.182842 6.526706 6.899716 5.177514 5.113763 4.219614 7.717643 2.769713 4.083279 2.874147 8.438096 1.107163 8.504397 7.603056 6.098522 4.755863 4.506525 2.390590 1.810602 0.000000 2.048622 10.465322 8.983893 9.427617 7.534460 8.153556 6.111681 5.715754 5.365758 8.527049 3.326617 4.430178 3.962977 9.237868 1.099547 9.370847 8.194597 6.590395 6.059002 4.488437 3.684020 1.804347 1.804654 0.000000 8.968573 0.995514 2.422688 4.680290 4.446292 5.081788 5.409899 5.316655 6.765058 3.268117 7.754039 6.602705 7.820804 1.970626 10.202099 3.446061 3.643691 4.456618 7.124526 6.881324 8.835297 10.411444 10.305349 11.009834 0.000000 C9H10N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,8,9,12,13,10,7,11,14,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:25OOO1O1NN2C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s5;s1;s8s11;s9s11;s2s3s10;s1;s10;s10;s8;s9;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3506412 0.2813242 0.2437037 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= 6105 NPrTT= 31720 LenC2= 5438 LenP2D= 18412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.59D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -758.035342423591 -757.690224628592 0.345117794998 -758.044523451328 -0.354298822736 -758.141634629008 -0.097111177680 -758.321090819993 -0.179456190985 -758.341512305434 -0.020421485442 -758.350982851002 -0.009470545568 -758.352157387394 -0.001174536392 -758.352303013189 -0.000145625795 -758.352316645083 -0.000013631893 -758.352368343122 -0.000051698040 -758.352363141931 0.000005201192 -758.352368690099 -0.000005548168 -758.352368810908 -0.000000120809 -758.352368868646 -0.000000057738 -758.352368874095 -0.000000005449 -758.352368874593 -0.000000000498 -758.352368874608 -0.000000000016 -758.352368874629 -0.000000000021 -758.352368875 19 7.550004121406e+02 -3.673924855877e+03 1.210698146645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 6.28D+02 1.51D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 3.42D+02 4.45D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.40D+00 9.49D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 9.58D-04 2.51D-03. 60 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 2.24D-07 6.40D-05. 11 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 2.21D-11 5.15D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 2.14D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.540 15.766 125.851 -3.570 2.046 72.161 405.964 86.667 288.238 -5.834 12.468 132.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.600S Fri Mar 9 14:55:15 2018 -18.82940 -18.80417 -18.78749 -18.78652 -14.11534 -14.08471 -10.05954 -9.97759 -9.97365 -9.96251 -9.96016 -9.92536 -9.92300 -9.92187 -9.91820 -1.04929 -1.03650 -0.98002 -0.95871 -0.89755 -0.78932 -0.73009 -0.70265 -0.69614 -0.65197 -0.61994 -0.57787 -0.56775 -0.52359 -0.50091 -0.48072 -0.48023 -0.46478 -0.43795 -0.42959 -0.42295 -0.42261 -0.41304 -0.39604 -0.39489 -0.38006 -0.37696 -0.36277 -0.35514 -0.35174 -0.33399 -0.32789 -0.30635 -0.29513 -0.29136 -0.25990 -0.24956 -0.24315 -0.19828 -0.19358 -0.10583 -0.07006 -0.05284 -0.03122 0.02065 0.03380 0.07417 0.07811 0.08564 0.08941 0.09428 0.11913 0.12109 0.13276 0.13819 0.14554 0.14905 0.15993 0.16687 0.16962 0.18722 0.19360 0.20561 0.21264 0.22181 0.22663 0.25221 0.27040 0.27762 0.28402 0.28788 0.29921 0.30730 0.32565 0.33138 0.33798 0.34229 0.34972 0.35829 0.37259 0.37749 0.38415 0.39421 0.40069 0.41504 0.41997 0.43569 0.44415 0.45157 0.46556 0.46982 0.48282 0.48840 0.53013 0.54445 0.57149 0.58496 0.59801 0.60752 0.61518 0.63330 0.63732 0.64701 0.65679 0.69814 0.72412 0.73909 0.74383 0.77166 0.77392 0.80944 0.82979 0.85126 0.85510 0.86827 0.89611 0.91122 0.91715 0.93468 0.97461 0.98656 1.00735 1.02460 1.03476 1.04146 1.06774 1.08958 1.10835 1.13975 1.19177 1.21217 1.25529 1.29848 1.35007 1.46107 1.48838 1.54439 1.63584 1.68515 1.77988 22.25780 22.34829 22.50296 22.52527 22.55993 22.56572 22.61065 22.69972 22.76209 31.32610 31.48836 41.42791 41.48181 41.51218 41.54737 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 O O O O N N C C C C C C C C C H H H H H H H H H H -0.260864 -0.405813 -0.211060 -0.265116 -0.171293 0.058575 0.455739 -0.308798 -0.370908 -0.528401 0.329534 -0.356129 -0.333651 0.219204 -0.537526 0.307540 0.280115 0.248094 0.265594 0.255264 0.246681 0.222467 0.225544 0.248420 0.386790 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 N C C C C C C C C C -0.260864 -0.019024 -0.211060 -0.265116 -0.171293 0.058575 0.455739 -0.060704 -0.105314 0.059253 0.329534 -0.100865 -0.086971 0.219204 0.158905 0.00000 -1.15336196e+00 -7.25687832e-01 -9.65831969e-01 2.10540137e+02 1.57664277e+01 1.25851015e+02 -3.57025735e+00 2.04644786e+00 7.21611809e+01 0.0006 0.0009 0.0009 4.5856 8.7334 10.7038 23.3388 39.7224 45.1403 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 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 20.7324 39.5866 45.1074 67.5991 97.4956 123.1510 161.3402 213.8158 232.5607 255.8091 285.7738 332.7124 346.1579 374.4373 414.2310 423.2184 468.9202 482.4465 498.9844 533.1759 588.1676 613.2538 633.4327 652.5097 717.7695 756.7632 806.5888 811.9289 827.6305 853.6161 880.8190 938.8105 951.5960 985.3629 993.9534 1024.8297 1050.8826 1077.8618 1112.8492 1123.3469 1159.3984 1179.7969 1232.5374 1241.1694 1262.5429 1306.1046 1321.0385 1348.2975 1368.3255 1386.1182 1414.0304 1432.2292 1438.6818 1468.8802 1473.5129 1503.1659 1584.0694 1623.6060 1679.9205 2963.3427 3022.1632 3052.7249 3091.4375 3129.5201 3154.7811 3159.1740 3176.1377 3182.7417 3519.1896 6.3463 4.3866 9.9527 5.0961 5.7185 4.7043 5.3689 2.1200 3.6260 1.8969 5.3535 4.1943 6.8672 4.9919 2.9862 5.3627 2.2886 3.5239 4.3938 2.6012 5.5932 2.8257 2.2409 4.2202 3.8787 5.2350 1.2631 4.1495 1.7601 4.6870 4.8998 1.3609 1.3588 8.4436 3.3319 2.6344 2.8112 3.9414 1.2590 1.3413 1.3181 1.2182 1.9655 1.9244 1.6194 1.3640 3.8284 3.9263 1.6552 6.1130 1.2069 2.7431 1.2622 1.0498 1.0805 2.5541 7.5459 6.4093 8.7544 1.0329 1.0590 1.1041 1.1008 1.0996 1.0881 1.0882 1.0966 1.0963 1.0643 0.0016 0.0041 0.0119 0.0137 0.0320 0.0420 0.0823 0.0571 0.1155 0.0731 0.2576 0.2736 0.4848 0.4124 0.3019 0.5659 0.2965 0.4833 0.6446 0.4357 1.1400 0.6261 0.5298 1.0587 1.1774 1.7664 0.4842 1.6117 0.7103 2.0122 2.2398 0.7067 0.7250 4.8303 1.9395 1.6302 1.8291 2.6979 0.9187 0.9973 1.0439 0.9991 1.7592 1.7466 1.5209 1.3710 3.9364 4.2053 1.8259 6.9199 1.4218 3.3153 1.5392 1.3345 1.3823 3.4002 11.1561 9.9546 14.5564 5.3441 5.6986 6.0623 6.1985 6.3451 6.3803 6.3988 6.5180 6.5432 7.7657 0.9884 2.5412 1.5606 0.3192 2.9921 7.0999 5.3880 1.0199 1.4350 2.8220 2.0594 0.3502 0.8376 1.6381 0.0915 5.3308 26.2160 3.1552 42.1007 34.0482 14.0198 63.5941 75.4166 10.4560 0.5652 10.2456 3.6571 9.6792 80.7573 6.4947 169.1319 4.5538 1.3315 52.2386 2.6766 91.3859 215.6159 132.9096 0.1739 31.3561 3.8290 81.9494 74.6829 124.8946 8.7014 22.7715 178.6703 52.6499 31.1369 12.5815 51.4238 2.3733 14.1695 14.2466 62.9091 168.4193 5.4002 59.5950 189.4731 69.4514 5.8641 46.0887 0.1132 23.4615 7.6959 8.7112 5.3319 1.1113 36.3531 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 0.05 0.05 0.24 0.36 0.06 0.01 -0.17 -0.12 0.03 -0.14 0.04 -0.03 -0.07 0.00 0.01 -0.10 0.03 -0.04 -0.04 0.00 -0.06 -0.03 0.13 -0.02 -0.01 -0.10 -0.05 -0.07 -0.04 -0.05 0.03 0.03 -0.06 0.00 0.14 -0.02 0.02 -0.09 0.07 0.03 -0.04 -0.04 0.08 -0.06 -0.12 -0.09 -0.17 -0.12 -0.15 0.07 -0.06 -0.03 0.23 0.01 -0.02 -0.20 -0.09 0.01 0.24 -0.01 0.03 -0.18 -0.01 0.00 -0.12 -0.04 0.16 -0.12 -0.05 0.10 -0.02 0.30 0.41 0.05 -0.01 0.01 0.00 0.09 0.10 0.20 -0.10 0.01 0.04 0.02 -0.06 -0.03 0.00 -0.02 -0.09 0.00 -0.02 -0.08 0.00 -0.01 -0.10 -0.02 -0.01 -0.23 0.01 -0.01 0.05 0.02 -0.05 -0.02 -0.01 0.00 -0.04 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