Gaussian 09 GINC-KIMIK2035 CBGUSER 000235644 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5612.inp" -scrdir="/scratch/" chk=000235644.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 000235644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 23 3 6 11 4 5 9 7 10 12 13 14 8 15 16 17 18 19 20 21 22 1.4463 0.9723 1.4992 1.4975 1.0263 1.5615 1.5303 1.1237 1.519 1.1137 1.093 1.0984 1.0992 1.5278 1.1144 1.1121 1.0952 1.0992 1.0987 1.0951 1.0989 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 3 3 6 2 2 2 4 4 5 1 1 1 3 3 7 3 3 3 12 12 13 2 2 2 8 8 15 4 4 4 17 17 18 6 6 6 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 6 11 11 4 5 9 5 9 9 3 7 10 7 10 10 12 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 111.2061 112.8457 109.6319 109.6348 107.5861 110.6446 111.6885 111.2874 107.437 108.1758 108.5096 104.3107 107.3897 114.7517 110.1224 111.316 112.1162 111.1496 110.2648 107.6488 108.1792 107.2991 110.4318 106.8488 112.8952 109.8612 109.9257 106.7418 111.474 110.7175 110.977 106.9039 108.8475 107.7591 112.3394 111.1716 110.9017 107.4629 107.5003 107.2284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 6 6 6 11 11 11 3 3 3 11 11 11 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 2 2 2 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 7 10 4 5 9 4 5 9 8 15 16 8 15 16 1 7 10 1 7 10 1 7 10 12 13 14 12 13 14 12 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -58.3273 178.9164 60.6864 -174.8642 63.3736 -57.1957 -52.3564 -174.1186 65.312 160.3083 -80.2438 36.7965 37.8022 157.2501 -85.7096 175.8965 -67.9115 58.6175 -62.7423 53.4497 179.9787 55.5051 171.6971 -61.7739 -77.674 42.8641 161.7266 162.7675 -76.6944 42.1681 44.9659 165.504 -75.6335 -75.5865 43.2849 162.9057 165.8336 -75.295 44.3259 39.921 158.7924 -81.5867 -67.4552 53.0142 172.217 174.9358 -64.5948 54.608 57.7597 178.229 -62.5681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 2997 LenP2D= 10662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00326 0.00362 0.00388 0.00452 0.00576 0.00934 0.01868 0.03879 0.04280 0.04703 0.04824 0.05048 0.05492 0.05530 0.05551 0.05581 0.05687 0.05738 0.05816 0.05874 0.07623 0.08928 0.12052 0.12659 0.15085 0.15625 0.15983 0.16000 0.16000 0.16000 0.16007 0.16056 0.16162 0.16628 0.17025 0.17563 0.18041 0.19522 0.21781 0.23517 0.26942 0.28944 0.29517 0.30371 0.30840 0.31368 0.32140 0.32221 0.32393 0.33256 0.33783 0.33797 0.33841 0.33893 0.33984 0.34167 0.34223 0.34323 0.34657 0.41685 0.43310 0.52291 RFO step: Lambda=-2.56229338D-07. 1 2 3 0.00251134 0.00000458 0.00000000 0.00000380 0.00000117 0.00000117 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 A38 A39 A40 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 2.79172 1.87475 2.80212 2.79825 1.95015 2.94534 2.91172 2.13181 2.89036 2.11089 2.08696 2.08586 2.08740 2.90724 2.08940 2.11776 2.08502 2.08457 2.08547 2.09295 2.08664 2.08758 1.89654 2.03028 1.93292 1.92461 1.89008 1.94859 1.93697 1.96268 1.85063 1.87292 1.92624 1.85337 1.90379 2.00220 1.86964 1.90733 1.94670 1.92600 1.91207 1.88990 1.88659 1.90159 1.92973 1.89478 1.95893 1.90683 1.91097 1.86075 1.92401 1.92538 1.91648 1.88485 1.91086 1.90184 1.94153 1.92581 1.93430 1.88542 1.87899 1.89612 -0.96270 3.14047 1.08687 -3.02188 1.09132 -0.99735 -0.80655 -2.97653 1.21798 3.04073 -1.15092 0.90140 0.82128 2.91280 -1.31805 2.97188 -1.21887 0.90134 -1.14974 0.94269 3.06290 0.89201 2.98444 -1.17853 -1.25849 0.84298 2.93665 2.89600 -1.28571 0.80795 0.86758 2.96905 -1.22047 -1.13315 0.94695 3.04333 3.01759 -1.18549 0.91088 0.91809 2.99820 -1.18861 -1.07876 1.01356 3.11457 3.12016 -1.07071 1.03031 1.08833 -3.10254 -1.00152 -0.00007 0.00004 -0.00002 0.00014 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00013 0.00003 0.00005 0.00004 -0.00007 -0.00001 0.00002 -0.00002 0.00004 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00019 -0.00015 0.00020 0.00036 0.00013 0.00009 -0.00008 -0.00016 -0.00007 0.00002 0.00017 0.00016 0.00012 -0.00015 0.00008 -0.00012 0.00018 0.00014 -0.00003 0.00014 0.00017 0.00011 0.00026 -0.00049 0.00019 -0.00012 0.00017 -0.00032 -0.00049 0.00008 0.00013 0.00043 0.00020 0.00014 0.00018 -0.00019 -0.00024 -0.00007 0.00018 -0.00005 0.00019 -0.00008 0.00009 -0.00034 0.00014 0.00010 -0.00044 0.00012 0.00006 0.00002 -0.00002 0.00020 0.00033 -0.00008 -0.00009 -0.00035 -0.00004 0.00036 -0.00002 -0.00002 0.00005 -0.00035 0.00201 0.00203 0.00194 -0.00078 -0.00079 -0.00080 -0.00117 -0.00118 -0.00119 -0.00359 -0.00330 -0.00346 -0.00336 -0.00307 -0.00323 -0.00005 0.00015 -0.00023 -0.00028 -0.00008 -0.00046 0.00037 0.00057 0.00019 -0.00231 -0.00233 -0.00266 -0.00236 -0.00238 -0.00271 -0.00283 -0.00285 -0.00318 0.00059 0.00061 0.00051 0.00036 0.00037 0.00027 0.00085 0.00086 0.00076 -0.00093 -0.00075 -0.00096 -0.00121 -0.00103 -0.00124 -0.00135 -0.00116 -0.00137 -0.00017 0.00016 -0.00013 0.00026 -0.00003 -0.00008 0.00005 0.00012 -0.00014 0.00002 -0.00011 -0.00001 -0.00007 -0.00011 -0.00001 0.00007 -0.00009 -0.00007 0.00002 -0.00006 -0.00006 -0.00005 -0.00023 -0.00053 -0.00030 -0.00010 0.00012 -0.00032 -0.00004 0.00017 0.00000 0.00009 0.00004 0.00002 0.00007 -0.00017 0.00018 -0.00014 0.00003 -0.00017 0.00005 0.00011 -0.00009 0.00008 -0.00003 0.00010 -0.00004 0.00003 -0.00015 0.00009 -0.00003 0.00003 -0.00033 0.00011 0.00006 0.00017 0.00024 -0.00028 0.00011 0.00008 -0.00002 -0.00012 0.00291 0.00307 0.00319 0.00046 0.00038 0.00050 -0.00040 -0.00048 -0.00036 -0.00011 -0.00003 0.00012 0.00084 0.00093 0.00108 -0.00008 -0.00014 -0.00029 -0.00029 -0.00035 -0.00051 -0.00010 -0.00015 -0.00031 0.00006 0.00011 0.00013 0.00002 0.00007 0.00009 -0.00012 -0.00008 -0.00006 0.00171 0.00184 0.00186 0.00176 0.00188 0.00191 0.00174 0.00187 0.00189 -0.00148 -0.00142 -0.00168 -0.00161 -0.00155 -0.00181 -0.00165 -0.00159 -0.00185 -0.00035 0.00001 0.00007 0.00061 0.00010 0.00002 -0.00004 -0.00003 -0.00021 0.00004 0.00005 0.00014 0.00005 -0.00026 0.00007 -0.00005 0.00009 0.00007 -0.00001 0.00007 0.00011 0.00006 0.00002 -0.00101 -0.00011 -0.00022 0.00030 -0.00065 -0.00053 0.00025 0.00012 0.00053 0.00024 0.00016 0.00025 -0.00035 -0.00007 -0.00021 0.00021 -0.00022 0.00024 0.00003 -0.00001 -0.00026 0.00012 0.00020 -0.00048 0.00015 -0.00009 0.00011 -0.00006 0.00023 0.00000 0.00003 -0.00002 -0.00018 0.00020 0.00008 0.00009 0.00005 0.00003 -0.00047 0.00492 0.00510 0.00513 -0.00032 -0.00041 -0.00029 -0.00158 -0.00167 -0.00154 -0.00371 -0.00333 -0.00334 -0.00252 -0.00214 -0.00215 -0.00013 0.00002 -0.00052 -0.00057 -0.00042 -0.00097 0.00027 0.00042 -0.00012 -0.00225 -0.00222 -0.00253 -0.00234 -0.00231 -0.00262 -0.00295 -0.00292 -0.00323 0.00231 0.00245 0.00237 0.00211 0.00226 0.00218 0.00259 0.00274 0.00265 -0.00241 -0.00217 -0.00264 -0.00283 -0.00258 -0.00306 -0.00300 -0.00275 -0.00323 2.79137 1.87475 2.80219 2.79887 1.95025 2.94536 2.91168 2.13178 2.89015 2.11092 2.08702 2.08600 2.08745 2.90698 2.08947 2.11771 2.08511 2.08465 2.08546 2.09302 2.08675 2.08764 1.89656 2.02927 1.93282 1.92439 1.89038 1.94795 1.93644 1.96292 1.85075 1.87344 1.92648 1.85354 1.90405 2.00184 1.86958 1.90712 1.94691 1.92578 1.91231 1.88993 1.88658 1.90133 1.92984 1.89498 1.95845 1.90699 1.91088 1.86086 1.92395 1.92561 1.91649 1.88487 1.91084 1.90165 1.94172 1.92589 1.93439 1.88547 1.87902 1.89565 -0.95778 -3.13761 1.09200 -3.02221 1.09090 -0.99764 -0.80812 -2.97820 1.21644 3.03703 -1.15425 0.89806 0.81876 2.91067 -1.32021 2.97176 -1.21885 0.90082 -1.15031 0.94226 3.06193 0.89228 2.98486 -1.17866 -1.26074 0.84076 2.93412 2.89366 -1.28802 0.80533 0.86462 2.96612 -1.22371 -1.13084 0.94940 3.04570 3.01970 -1.18324 0.91306 0.92068 3.00093 -1.18596 -1.08117 1.01139 3.11193 3.11733 -1.07329 1.02725 1.08533 -3.10530 -1.00475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000028 0.008856 0.002511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.235829e-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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 23 3 6 11 4 5 9 7 10 12 13 14 8 15 16 17 18 19 20 21 22 1.4773 0.9921 1.4828 1.4808 1.032 1.5586 1.5408 1.1281 1.5295 1.117 1.1044 1.1038 1.1046 1.5384 1.1057 1.1207 1.1033 1.1031 1.1036 1.1075 1.1042 1.1047 -DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 3 3 6 2 2 2 4 4 5 1 1 1 3 3 7 3 3 3 12 12 13 2 2 2 8 8 15 4 4 4 17 17 18 6 6 6 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 6 11 11 4 5 9 5 9 9 3 7 10 7 10 10 12 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.6636 116.3267 110.7483 110.2719 108.2935 111.646 110.9804 112.4531 106.0333 107.3101 110.3655 106.1905 109.0794 114.7175 107.1227 109.2817 111.5378 110.3518 109.5536 108.2831 108.0937 108.953 110.5653 108.5628 112.2382 109.2536 109.4904 106.613 110.2375 110.3161 109.8064 107.9937 109.4843 108.9671 111.2413 110.3408 110.827 108.0267 107.658 108.6396 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 23 23 23 6 6 6 11 11 11 3 3 3 11 11 11 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 2 2 2 15 15 15 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 7 10 4 5 9 4 5 9 8 15 16 8 15 16 1 7 10 1 7 10 1 7 10 12 13 14 12 13 14 12 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -55.1588 -180.0643 62.2733 -173.1411 62.5278 -57.144 -46.2117 -170.5428 69.7854 174.2213 -65.9431 51.6466 47.0557 166.8914 -75.5189 170.2764 -69.8362 51.643 -65.8755 54.0119 175.4911 51.1084 170.9958 -67.525 -72.1061 48.2994 168.2574 165.9288 -73.6657 46.2923 49.7085 170.114 -69.928 -64.9249 54.2562 174.3698 172.8951 -67.9238 52.1898 52.6029 171.7839 -68.1025 -61.8084 58.0724 178.4519 178.772 -61.3471 59.0323 62.3566 -177.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.735260 0.000000 2.442118 1.499211 0.000000 1.446291 2.469925 1.561498 0.000000 2.959673 2.491419 1.530290 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 1.13231 0.85951 0.94311 0.90624 1.14105 1.18782 1.12959 0.41637 0.39247 0.33099 1.15948 0.83084 0.84080 0.80397 0.89458 0.95856 1.15693 0.10221 0.19513 0.37328 1.17444 0.81411 0.73519 0.55777 0.81688 0.85213 0.89759 0.02468 0.05592 0.14662 1.17448 0.81406 0.74633 0.55920 0.77503 0.84233 0.91569 0.03614 0.04655 0.16028 1.17420 0.81431 0.72570 0.68518 0.93564 0.90340 0.89153 0.23220 0.20211 0.16958 1.17434 0.81433 0.73352 0.60565 0.80411 0.87821 0.94016 0.01917 0.12273 0.21995 1.17419 0.81430 0.72786 0.67545 0.93187 0.92325 0.87931 0.21656 0.22544 0.14709 1.17421 0.81434 0.72486 0.68609 0.89577 0.90519 0.92464 0.17854 0.20172 0.21673 0.51480 0.30919 0.51936 0.29482 0.51149 0.25010 0.51719 0.26695 0.51121 0.25073 0.50832 0.24927 0.51430 0.26712 0.51596 0.30175 0.51420 0.26537 0.51014 0.25268 0.50785 0.25517 0.51508 0.27573 0.51086 0.25557 0.51319 0.26531 0.49964 0.17256 -1.9149 -0.3469 1.8669 2.6967 -56.7781 -50.6934 -48.5768 0.2017 0.6528 0.0502 -4.7620 1.3227 3.4393 0.2017 0.6528 0.0502 -22.3034 1.3317 10.1714 6.2309 -0.9269 2.4438 11.5247 -2.4612 4.8505 -5.1244 -1411.2293 -313.5651 -194.2329 12.1643 19.3374 7.6974 -6.0679 30.8257 -8.8407 -265.9046 -240.9594 -83.3483 -10.0043 10.4726 -8.1057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766460 0.000000 2.492857 1.482817 0.000000 1.477315 2.465536 1.558609 0.000000 3.068516 2.501683 1.540816 2.576392 0.000000 4.986608 1.480772 2.517734 3.842081 3.064548 0.000000 2.404568 3.107848 2.600445 1.529513 3.065680 4.518602 0.000000 6.221975 2.481927 3.850483 4.923875 4.492164 1.538445 5.403829 0.000000 2.625455 2.160842 1.128106 2.161746 2.163590 2.796986 3.518581 4.178246 0.000000 2.123454 2.606265 2.168456 1.117034 3.511229 3.986270 2.171526 4.835871 2.503218 0.000000 3.921312 1.031975 2.085169 2.570849 3.398501 2.077636 3.287679 2.601989 2.532050 2.253318 0.000000 3.964786 2.881132 2.200714 3.529895 1.104372 2.887704 4.143415 4.360703 2.447733 4.346043 3.838788 0.000000 3.645946 2.679922 2.185277 2.942389 1.103790 3.276030 2.875411 4.487763 3.088077 3.884988 3.609263 1.789641 0.000000 2.646697 3.439690 2.175670 2.713909 1.104605 4.114145 3.184589 5.565616 2.553280 3.761660 4.217406 1.788162 1.797362 0.000000 5.280824 2.111300 2.816225 4.237203 2.761555 1.105664 4.726172 2.170510 3.216927 4.631594 2.968099 2.357662 2.807381 3.839521 0.000000 5.102154 2.169024 2.774510 4.172338 3.390602 1.120671 5.141027 2.184765 2.582190 4.248200 2.574808 3.012676 3.901746 4.309372 1.785196 0.000000 2.690049 4.026056 3.543097 2.173543 4.112113 5.484143 1.103343 6.265140 4.326498 2.460918 3.994045 5.199261 3.954398 4.087617 5.780011 6.072474 0.000000 2.602160 3.647485 2.923875 2.174363 2.809712 4.905222 1.103108 5.924243 3.849003 3.089595 4.072948 3.896953 2.471318 2.699571 4.873320 5.528106 1.784985 0.000000 3.373978 2.748927 2.794481 2.168227 3.290158 4.094616 1.103585 4.734565 3.839308 2.556679 2.907462 4.262519 2.855464 3.721895 4.306129 4.899605 1.802094 1.796135 0.000000 6.309606 2.772441 4.140118 5.005823 5.086783 2.197290 5.595993 1.107541 4.340518 4.669219 2.461725 5.066419 5.187082 6.097880 3.101541 2.553930 6.325726 6.283483 4.958719 0.000000 6.448260 2.727872 4.159902 5.057846 4.675188 2.183360 5.218552 1.104203 4.735117 5.024288 2.880823 4.686126 4.409404 5.758793 2.520879 3.105867 6.049786 5.711778 4.379527 1.789643 0.000000 7.127632 3.443747 4.690337 5.900129 5.152184 2.189908 6.421932 1.104701 4.894197 5.856650 3.645846 4.804091 5.172798 6.230153 2.513416 2.513936 7.322518 6.862922 5.767959 1.785853 1.794261 0.000000 0.992072 3.936450 2.629018 2.026002 3.330447 4.990927 3.276602 6.271717 2.320336 2.395798 4.038246 4.020689 4.128103 2.928543 5.361153 4.886402 3.592709 3.526281 4.143410 6.293424 6.660530 7.108420 0.000000 3.6730979 0.9539311 0.8945595 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 2997 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.845990964336 -366.910571868932 -0.064580904596 -367.091239822023 -0.180667953091 -367.096214739413 -0.004974917389 -367.098711338884 -0.002496599471 -367.098740928327 -0.000029589443 -367.098746847895 -0.000005919569 -367.098624491607 0.000122356288 -367.098624672278 -0.000000180671 -367.098624691969 -0.000000019691 -367.098624720921 -0.000000028951 -367.098624722418 -0.000000001498 -367.098624722482 -0.000000000064 -367.098624722482 0.000000000000 -367.098624722482 0.000000000000 -367.098624722 15 3.654017294946e+02 -1.678872598683e+03 5.346536018850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19670159. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53366046e-01 -1.36485729e-01 7.34486603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023334769 -0.004083030 -0.006928947 -0.000774813 -0.016220087 0.004586724 -0.002452849 0.016451610 -0.006097476 -0.003994541 -0.004666306 0.001280331 0.003051714 -0.000986170 -0.003968643 0.005231293 0.004222870 -0.011966399 -0.004384509 0.005372172 -0.007545121 -0.002908928 0.000239268 -0.004320245 -0.000133132 0.000879725 0.001027655 -0.007177705 0.002927372 -0.002201051 -0.000380414 0.004634849 0.004530569 -0.005030166 -0.005518690 0.001352292 -0.001389237 0.003645790 -0.002364378 0.002971075 -0.001984525 0.002310960 -0.001665553 0.000775160 0.004883761 0.001080846 -0.001284796 0.003551732 0.003502018 0.003915758 0.002572194 0.000504007 -0.004040672 0.000210855 -0.003523965 0.002126743 0.000195623 0.001305894 0.001986192 0.007626421 0.001734536 0.002568511 -0.003506837 -0.005110259 -0.003406633 -0.000040854 -0.003790080 -0.007555111 0.014810833 0.023334769 0.005803460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -367.103326206798 -367.103364067749 -0.000037860951 -367.103362589459 0.000001478290 -367.103364703512 -0.000002114053 -367.103364728979 -0.000000025467 -367.103364730253 -0.000000001274 -367.103364730321 -0.000000000068 -367.103364730327 -0.000000000006 -367.103364730 8 3.651884423559e+02 -1.673422642078e+03 5.320245072524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19669794. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.753180 -13.977947 -9.946623 -9.927167 -9.917746 -9.885722 -9.874547 -9.871270 -0.920344 -0.821758 -0.703473 -0.657654 -0.639705 -0.575255 -0.538032 -0.503047 -0.449578 -0.433356 -0.418006 -0.404931 -0.381845 -0.345639 -0.337443 -0.334857 -0.326416 -0.319453 -0.311377 -0.307713 -0.294873 -0.293694 -0.265017 -0.213871 -0.168229 0.046370 0.067702 0.091185 0.096930 0.111727 0.117896 0.132622 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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 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 -18.75318 -13.97795 -9.94662 -9.92717 -9.91775 -9.88572 -9.87455 -9.87127 -0.92034 -0.82176 -0.70347 -0.65765 -0.63971 -0.57525 -0.53803 -0.50305 -0.44958 -0.43336 -0.41801 -0.40493 -0.38185 -0.34564 -0.33744 -0.33486 -0.32642 -0.31945 -0.31138 -0.30771 -0.29487 -0.29369 -0.26502 -0.21387 -0.16823 0.04637 0.06770 0.09118 0.09693 0.11173 0.11790 0.13262 0.14193 0.14363 0.14664 0.16031 0.16760 0.17592 0.18073 0.18258 0.19311 0.20008 0.21203 0.21334 0.22344 0.23069 0.24931 0.26197 0.27934 0.28857 0.30234 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2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 1.13238 0.85944 0.94684 0.92242 1.11392 1.18442 1.13075 0.41073 0.39875 0.34342 1.15938 0.83097 0.83226 0.78753 0.89686 0.97241 1.16808 0.08535 0.19916 0.38558 1.17443 0.81413 0.73424 0.55205 0.81513 0.85527 0.89824 0.01231 0.04330 0.14249 1.17451 0.81405 0.74331 0.57132 0.76501 0.84470 0.90980 0.04131 0.04294 0.15616 1.17423 0.81432 0.72501 0.68968 0.92830 0.90165 0.88521 0.23461 0.20958 0.16529 1.17434 0.81434 0.73276 0.60775 0.80240 0.88189 0.94031 0.02186 0.12538 0.22215 1.17421 0.81432 0.72681 0.68140 0.92843 0.91432 0.87925 0.21279 0.22210 0.15069 1.17425 0.81435 0.72467 0.68860 0.88982 0.89463 0.92271 0.17750 0.18858 0.22212 0.51357 0.31854 0.51807 0.30817 0.50728 0.25712 0.51271 0.27518 0.50914 0.25625 0.50696 0.25687 0.51761 0.26102 0.51298 0.31062 0.51011 0.26801 0.50969 0.25590 0.50623 0.26397 0.51059 0.28827 0.50872 0.25889 0.50986 0.27561 0.49120 0.18290 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 O N C C C C C C H H H H H H H H H H H H H H H -0.443077 -0.317580 -0.041571 -0.063115 -0.727885 -0.323180 -0.704326 -0.697224 0.167897 0.173761 0.235605 0.212108 0.234615 0.236170 0.221370 0.176396 0.221879 0.234408 0.229806 0.201138 0.232384 0.214528 0.325895 0.00000 -7.82989157e-01 -1.32489793e-01 6.61742994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9902 -0.3368 1.6820 2.6274 -57.9608 -50.6033 -48.8153 0.1007 0.4827 -0.0860 -5.5010 1.8565 3.6445 0.1007 0.4827 -0.0860 -25.0496 2.0586 9.0462 6.1332 -1.5761 1.6883 10.3713 -1.7662 4.4982 -5.5662 -1433.6212 -323.3662 -200.8163 14.2523 11.9410 6.5343 -4.8244 27.6057 -9.6181 -269.1379 -245.2687 -85.4772 -10.3708 9.6978 -9.9690 0 -367.1033647 5.021E-9 4.249E-5 -4.0898568,1.3802607,2.7095961,0.074884,0.3589069,-0.0639626 C01 [X(C6H15N1O1)] -0.7829892 -0.1324898 0.661743 @ 0.000000193 0.000106769 -0.000039267 0.000117386 0.000091646 -0.000075988 0.000059995 -0.000014096 0.000020709 0.000072158 -0.000064807 0.000068279 -0.000049121 0.000006423 -0.000003013 -0.000136138 -0.000099474 -0.000056847 -0.000018692 -0.000034390 0.000020200 0.000064908 -0.000050497 0.000065492 -0.000037247 0.000025276 0.000016045 -0.000014489 0.000025799 -0.000008191 0.000004092 0.000013502 0.000040578 0.000007123 -0.000009770 -0.000009649 0.000000856 0.000033034 -0.000025172 0.000004118 0.000009627 -0.000020158 -0.000018726 -0.000012918 -0.000007161 0.000026709 0.000015518 0.000009736 0.000008343 0.000013445 0.000017101 -0.000000816 -0.000001077 -0.000011989 -0.000010015 0.000001628 0.000030051 -0.000019244 -0.000008282 0.000019409 -0.000003419 0.000004483 -0.000018577 -0.000015178 0.000002084 -0.000034727 -0.000042798 -0.000053925 0.000003138 102.0703 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000235644 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6086.inp" -scrdir="/scratch/" chk=000235644-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 000235644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000203 0.000061 0.032218 0.008743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.929016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 409.1063180547 110 252 110 33 33 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 23 23 23 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 0 102.0703 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766460 0.000000 2.492856 1.482817 0.000000 1.477315 2.465536 1.558609 0.000000 3.068516 2.501683 1.540816 2.576393 0.000000 4.986608 1.480773 2.517734 3.842081 3.064549 0.000000 2.404569 3.107848 2.600445 1.529513 3.065680 4.518602 0.000000 6.221975 2.481927 3.850482 4.923874 4.492164 1.538444 5.403828 0.000000 2.625454 2.160842 1.128107 2.161746 2.163589 2.796986 3.518581 4.178245 0.000000 2.123453 2.606265 2.168456 1.117033 3.511229 3.986270 2.171525 4.835871 2.503218 0.000000 3.921312 1.031975 2.085169 2.570849 3.398501 2.077636 3.287679 2.601988 2.532050 2.253318 0.000000 3.964786 2.881133 2.200714 3.529895 1.104372 2.887703 4.143415 4.360702 2.447733 4.346043 3.838788 0.000000 3.645945 2.679922 2.185277 2.942389 1.103790 3.276030 2.875411 4.487762 3.088077 3.884987 3.609263 1.789642 0.000000 2.646697 3.439691 2.175671 2.713910 1.104605 4.114145 3.184589 5.565616 2.553280 3.761660 4.217407 1.788162 1.797362 0.000000 5.280825 2.111301 2.816225 4.237204 2.761555 1.105665 4.726172 2.170510 3.216927 4.631594 2.968100 2.357662 2.807381 3.839521 0.000000 5.102154 2.169024 2.774510 4.172339 3.390603 1.120672 5.141027 2.184765 2.582190 4.248200 2.574808 3.012676 3.901747 4.309372 1.785196 0.000000 2.690049 4.026056 3.543097 2.173542 4.112114 5.484143 1.103344 6.265140 4.326498 2.460918 3.994045 5.199262 3.954398 4.087617 5.780012 6.072474 0.000000 2.602161 3.647486 2.923875 2.174364 2.809713 4.905222 1.103108 5.924242 3.849004 3.089595 4.072949 3.896954 2.471318 2.699572 4.873320 5.528107 1.784985 0.000000 3.373978 2.748927 2.794480 2.168227 3.290159 4.094616 1.103585 4.734565 3.839308 2.556679 2.907462 4.262519 2.855464 3.721896 4.306130 4.899605 1.802095 1.796135 0.000000 6.309606 2.772440 4.140118 5.005823 5.086784 2.197290 5.595993 1.107541 4.340518 4.669219 2.461726 5.066419 5.187082 6.097881 3.101541 2.553930 6.325726 6.283484 4.958718 0.000000 6.448260 2.727872 4.159902 5.057845 4.675189 2.183361 5.218552 1.104204 4.735118 5.024288 2.880823 4.686126 4.409404 5.758794 2.520879 3.105867 6.049786 5.711778 4.379527 1.789643 0.000000 7.127632 3.443747 4.690337 5.900130 5.152184 2.189908 6.421932 1.104702 4.894198 5.856650 3.645847 4.804091 5.172799 6.230154 2.513417 2.513936 7.322519 6.862922 5.767959 1.785853 1.794262 0.000000 0.992072 3.936451 2.629019 2.026003 3.330447 4.990927 3.276603 6.271717 2.320336 2.395798 4.038247 4.020689 4.128103 2.928544 5.361154 4.886402 3.592710 3.526282 4.143411 6.293424 6.660531 7.108421 0.000000 C6H15NO 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 0 102.0703 AuxInfo=1/0/N:8,5,7,6,3,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s6;s3;s4;s2;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.6730969 0.9539312 0.8945596 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= 3081 NPrTT= 15091 LenC2= 2997 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.857383564019 -366.917872276982 -0.060488712963 -367.094909786091 -0.177037509109 -367.100384899431 -0.005475113340 -367.103238835125 -0.002853935694 -367.103303125373 -0.000064290248 -367.103309105990 -0.000005980617 -367.103341503655 -0.000032397665 -367.103341627146 -0.000000123492 -367.103341669860 -0.000000042714 -367.103341689717 -0.000000019857 -367.103341691419 -0.000000001702 -367.103341691458 -0.000000000038 -367.103341691458 0.000000000000 -367.103341691463 -0.000000000005 -367.103341691 15 3.651885340286e+02 -1.673422695354e+03 5.320245015796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19669982. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19671370. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.53D-15 1.39D-09 XBig12= 6.95D+01 1.82D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.53D-15 1.39D-09 XBig12= 6.20D+00 3.75D-01. 69 vectors produced by pass 2 Test12= 3.53D-15 1.39D-09 XBig12= 6.92D-03 8.94D-03. 69 vectors produced by pass 3 Test12= 3.53D-15 1.39D-09 XBig12= 7.48D-07 9.78D-05. 23 vectors produced by pass 4 Test12= 3.53D-15 1.39D-09 XBig12= 2.28D-11 5.34D-07. 3 vectors produced by pass 5 Test12= 3.53D-15 1.39D-09 XBig12= 1.36D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 302 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.939 1.452 73.829 0.011 -1.208 69.341 123.993 3.728 115.437 -1.504 -2.653 111.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT560S 2017-12-17T05:20:27.000+01:00 -18.75318 -13.97795 -9.94662 -9.92716 -9.91774 -9.88572 -9.87454 -9.87127 -0.92034 -0.82176 -0.70347 -0.65765 -0.63971 -0.57525 -0.53803 -0.50305 -0.44958 -0.43335 -0.41800 -0.40493 -0.38185 -0.34564 -0.33744 -0.33486 -0.32642 -0.31945 -0.31138 -0.30771 -0.29487 -0.29369 -0.26502 -0.21387 -0.16823 0.04637 0.06770 0.09118 0.09693 0.11173 0.11790 0.13263 0.14193 0.14363 0.14664 0.16031 0.16760 0.17592 0.18073 0.18258 0.19311 0.20008 0.21203 0.21334 0.22344 0.23069 0.24930 0.26196 0.27934 0.28857 0.30234 0.31842 0.32395 0.33226 0.35623 0.36020 0.39944 0.42151 0.43198 0.44254 0.46518 0.47236 0.49259 0.50752 0.55905 0.62764 0.65574 0.72816 0.75401 0.80771 0.82357 0.86097 0.88642 0.92395 0.93157 0.95980 1.00471 1.02374 1.02646 1.05784 1.06426 1.08010 1.09899 1.11443 1.12566 1.13143 1.14497 1.18271 1.25841 1.26706 1.31485 1.33647 1.53979 1.68688 22.46638 22.54868 22.61104 22.63593 22.65204 22.65772 31.52122 41.50939 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 O N C C C C C C H H H H H H H H H H H H H H H -0.443083 -0.317639 -0.041583 -0.063074 -0.727791 -0.323168 -0.704332 -0.697217 0.167933 0.173761 0.235617 0.212091 0.234580 0.236142 0.221363 0.176387 0.221882 0.234409 0.229785 0.201134 0.232379 0.214526 0.325899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.117183 -0.082022 0.126350 0.110687 -0.044979 0.074582 -0.018256 -0.049179 0.00000 -7.86346402e-01 1.04414161e-01 -6.62781677e-01 8.99386407e+01 1.45178775e+00 7.38290289e+01 1.13315561e-02 -1.20811074e+00 6.93411346e+01 -19.9530 -9.9555 -6.4469 0.0008 0.0012 0.0013 66.9269 82.1175 116.3898 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 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 66.8541 82.0333 116.2870 133.4902 197.2880 244.9606 258.2199 273.0060 279.0051 314.5189 340.8834 367.5702 437.5825 526.3266 582.3483 678.5576 797.9739 814.2700 864.2010 898.0211 939.1822 995.1975 1013.6982 1061.4813 1079.8657 1103.7411 1113.0693 1125.8920 1168.7463 1184.0636 1244.3448 1256.1047 1296.8168 1308.6244 1345.8784 1357.8371 1371.1676 1381.4851 1391.2640 1403.4090 1457.5221 1460.5623 1468.7659 1474.5133 1478.8424 1482.1988 1491.5342 1500.2940 2768.8230 2848.8712 2896.6041 2977.7079 2989.5157 3000.1301 3021.0216 3070.9984 3084.4787 3092.2681 3095.3768 3101.1023 3105.7824 3397.5638 3539.0706 3.1645 1.6651 2.7881 2.5949 1.2210 1.1690 1.1863 2.3940 2.2076 1.8587 1.5569 2.4759 3.0821 2.3402 2.3574 1.5155 2.7234 1.1198 2.1470 1.9019 1.8100 1.6121 1.7124 2.3748 1.9564 1.5789 1.6915 1.7223 2.9546 2.1120 1.2644 1.1498 1.1599 1.5167 1.3631 1.4170 1.2260 1.2263 1.2443 1.5604 1.1930 1.0488 1.0488 1.0926 1.0474 1.0465 1.0630 1.0866 1.0795 1.0723 1.0840 1.0375 1.0354 1.0351 1.0859 1.0976 1.0995 1.1002 1.1002 1.1001 1.0997 1.0733 1.0655 0.0083 0.0066 0.0222 0.0272 0.0280 0.0413 0.0466 0.1051 0.1013 0.1083 0.1066 0.1971 0.3477 0.3820 0.4710 0.4111 1.0217 0.4374 0.9447 0.9037 0.9407 0.9407 1.0367 1.5765 1.3442 1.1333 1.2347 1.2863 2.3779 1.7446 1.1535 1.0688 1.1493 1.5303 1.4548 1.5393 1.3580 1.3790 1.4191 1.8107 1.4933 1.3182 1.3331 1.3997 1.3496 1.3545 1.3933 1.4410 4.8762 5.1278 5.3587 5.4199 5.4522 5.4894 5.8390 6.0988 6.1631 6.1985 6.2108 6.2334 6.2497 7.2999 7.8633 0.5342 1.5235 1.1645 0.3376 4.4506 1.0160 0.3049 4.3148 1.5810 50.3797 113.3409 5.8520 17.6568 26.9653 1.5057 68.8756 2.0959 4.0277 7.3125 14.7214 2.1284 29.1454 15.5137 6.0717 16.8268 23.7989 28.4385 6.2252 48.6674 54.0509 39.4814 12.4317 13.8797 8.4455 15.6082 4.0814 12.9202 30.1177 18.7303 16.5085 18.3461 6.0897 9.0816 22.6735 12.0378 9.9109 0.8232 3.8904 135.9452 124.2978 89.4806 32.6482 16.5770 16.1258 21.5080 55.7799 37.0891 35.4760 26.6502 25.7180 19.4565 4.7011 3.6559 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.04 0.17 0.02 0.02 -0.17 0.02 0.03 -0.11 0.02 0.02 -0.03 -0.03 0.02 -0.09 0.00 -0.01 0.00 -0.16 -0.08 -0.04 0.04 -0.04 0.22 0.08 0.03 -0.10 0.11 0.08 -0.12 0.00 0.07 -0.24 0.02 0.06 -0.16 -0.15 0.03 -0.10 -0.01 -0.04 0.00 0.12 0.01 -0.01 -0.16 -0.03 0.00 -0.13 -0.06 0.01 -0.26 -0.14 0.08 -0.22 -0.11 -0.21 -0.08 -0.07 0.26 0.20 0.01 0.24 0.02 -0.06 0.35 0.20 0.09 0.17 0.01 -0.03 -0.01 0.00 -0.02 -0.09 0.01 -0.01 -0.05 0.01 -0.01 0.01 -0.04 -0.01 -0.05 0.01 0.01 0.18 0.00 0.06 0.06 0.00 0.01 -0.06 0.04 -0.01 -0.05 0.02 -0.06 0.05 -0.07 0.10 -0.23 -0.03 0.00 -0.09 -0.08 0.00 -0.05 -0.04 -0.02 -0.01 0.06 -0.23 0.38 -0.02 0.28 0.36 -0.01 0.04 0.11 0.00 0.10 0.02 -0.01 0.10 0.08 -0.08 0.30 -0.29 0.07 -0.31 -0.26 0.01 0.02 0.21 0.02 -0.08 -0.04 0.01 0.03 0.08 0.01 0.02 0.19 -0.01 0.01 -0.01 -0.02 0.01 -0.03 0.08 0.14 -0.15 0.00 -0.01 0.11 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