Gaussian 09 GINC-KIMIK2068 CBGUSER 000092539 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13983.inp" -scrdir="/scratch/" chk=000092539.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 12 12 12 9 10 21 10 11 6 9 11 7 10 13 8 14 15 9 16 17 12 18 19 20 1.2226 1.3554 0.981 1.2221 1.2325 1.4528 1.4234 1.4052 1.5141 1.5003 1.0951 1.5209 1.0943 1.0972 1.5106 1.0944 1.0929 1.5062 1.0929 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 9 5 5 5 7 7 10 6 6 6 8 8 14 7 7 7 9 9 16 1 1 5 2 2 3 4 4 5 11 11 11 18 18 19 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 21 9 11 11 7 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 5 8 8 3 6 6 5 12 12 18 19 20 19 20 20 111.929 110.4103 120.2038 129.3603 104.5508 107.3628 110.2021 111.8012 112.9582 109.7107 103.8229 113.9496 109.6375 112.1699 109.1598 107.9963 103.6901 111.7234 111.7133 108.8238 110.874 109.8494 128.8217 123.5224 107.618 124.2679 110.6797 125.0522 124.0793 120.2777 115.643 109.5061 109.4464 110.6791 109.1256 109.8745 108.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 21 21 9 9 9 11 11 11 6 6 11 11 6 6 9 9 5 5 5 10 10 10 13 13 13 5 5 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 16 16 17 17 4 4 4 5 5 5 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 6 6 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 3 6 7 10 13 7 10 13 1 8 1 8 4 12 4 12 8 14 15 8 14 15 8 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 1 5 1 5 1 5 18 19 20 18 19 20 0.066 179.9435 20.1104 -98.7821 141.7728 -158.2164 82.8911 -36.554 176.5964 -1.1982 -5.274 176.9315 27.9624 -152.0394 -150.0092 29.989 -30.5347 -152.8451 85.9949 85.3068 -37.0037 -158.1636 -150.3643 87.3253 -33.8347 -150.618 29.2583 95.2667 -84.857 -30.8589 149.0175 29.5292 -87.5057 148.9845 153.011 35.9761 -87.5337 -87.3349 155.6301 32.1203 164.0133 -18.0477 -76.9406 100.9984 43.9854 -138.0756 97.1949 -22.3883 -141.5262 -82.8034 157.6134 38.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3931 LenP2D= 13997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.91D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00600 0.00695 0.00816 0.00959 0.01219 0.02194 0.02274 0.03406 0.03583 0.04164 0.04438 0.05029 0.05355 0.05765 0.06191 0.06750 0.06906 0.07009 0.07259 0.07904 0.08618 0.10548 0.13651 0.15840 0.15995 0.16133 0.16405 0.19541 0.23004 0.24227 0.24545 0.24976 0.25847 0.26013 0.27811 0.29285 0.30336 0.31660 0.33039 0.33983 0.34113 0.34204 0.34334 0.34353 0.34373 0.34428 0.34485 0.35403 0.37330 0.41515 0.44290 0.51236 0.52463 0.87698 0.92230 0.94310 RFO step: Lambda=-1.41185457D-07. 1 2 0.00070870 0.00000055 0.00000062 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.36714 2.63748 1.88095 2.35644 2.38487 2.79622 2.69612 2.69585 2.95261 2.89862 2.07885 2.91976 2.08066 2.08520 2.89610 2.09042 2.08068 2.85520 2.08454 2.07881 2.08607 1.91553 1.96292 2.06776 2.24730 1.80453 1.92756 1.93483 1.94551 1.97074 1.88093 1.81248 1.95168 1.89729 1.98526 1.92965 1.88585 1.82796 1.95659 1.99456 1.88096 1.92102 1.87970 2.19703 2.21593 1.87019 2.15297 1.91676 2.21225 2.06090 2.16034 2.06194 1.94709 1.88583 1.93297 1.92871 1.84659 1.92309 -0.03672 -3.12878 0.31966 -1.76351 2.43617 -2.92185 1.27816 -0.80534 3.11527 -0.01736 0.08637 -3.04626 0.01389 -3.13153 3.03699 -0.10843 -0.48341 -2.63116 1.57143 1.58737 -0.56039 -2.64098 -2.57549 1.55994 -0.52065 -2.77912 0.41411 1.50841 -1.58154 -0.66330 2.52993 0.47929 -1.55540 2.58275 2.60484 0.57014 -1.57488 -1.55298 2.69551 0.55049 2.85287 -0.29782 -1.34413 1.78837 0.70124 -2.44945 2.16452 0.04109 -2.06671 -0.97301 -3.09645 1.07894 -0.00002 0.00005 -0.00004 -0.00005 0.00000 -0.00005 -0.00008 -0.00015 0.00007 -0.00008 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00007 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00003 0.00001 -0.00013 -0.00014 -0.00011 0.00015 -0.00016 0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00006 -0.00001 0.00002 -0.00006 0.00003 -0.00008 0.00011 0.00003 0.00014 -0.00004 -0.00013 0.00000 0.00000 -0.00012 0.00005 0.00000 -0.00004 0.00015 -0.00004 0.00005 -0.00017 0.00012 -0.00005 0.00008 -0.00002 0.00008 -0.00008 0.00000 -0.00002 0.00003 0.00001 0.00010 -0.00010 0.00001 -0.00030 0.00023 0.00013 -0.00010 0.00006 -0.00004 0.00017 -0.00010 -0.00004 0.00002 -0.00004 0.00057 0.00063 0.00057 -0.00021 0.00007 -0.00088 -0.00059 -0.00056 0.00002 0.00015 0.00073 0.00002 0.00011 0.00013 0.00014 0.00023 0.00025 0.00004 0.00014 0.00016 0.00015 -0.00013 0.00010 -0.00018 0.00019 -0.00009 0.00003 0.00014 0.00022 -0.00002 0.00010 0.00018 0.00002 0.00014 0.00021 0.00019 -0.00010 -0.00001 -0.00030 -0.00003 -0.00031 -0.00007 0.00008 -0.00010 -0.00069 -0.00053 -0.00072 -0.00002 0.00006 -0.00005 -0.00003 0.00000 -0.00007 -0.00014 -0.00028 0.00021 -0.00019 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00013 0.00001 -0.00006 0.00002 -0.00011 0.00007 0.00006 -0.00015 0.00000 -0.00001 0.00003 -0.00003 -0.00011 0.00010 -0.00007 0.00002 0.00005 -0.00006 0.00008 -0.00001 0.00009 -0.00015 0.00006 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00010 0.00005 -0.00001 0.00031 -0.00030 0.00019 0.00001 -0.00008 0.00010 -0.00010 -0.00014 -0.00001 -0.00001 0.00006 0.00009 -0.00005 -0.00010 -0.00006 -0.00021 -0.00025 -0.00020 -0.00009 -0.00004 0.00039 0.00028 0.00022 0.00011 0.00014 0.00024 0.00022 0.00012 0.00022 0.00019 0.00015 0.00026 0.00023 -0.00065 -0.00065 -0.00063 -0.00063 -0.00055 -0.00055 -0.00024 -0.00016 -0.00009 -0.00030 -0.00022 -0.00015 -0.00029 -0.00022 -0.00014 0.00028 0.00024 0.00014 0.00009 0.00013 0.00009 0.00194 0.00168 0.00189 0.00206 0.00180 0.00201 -0.00002 0.00011 -0.00007 -0.00006 0.00001 -0.00020 -0.00028 -0.00039 0.00036 -0.00035 0.00005 0.00002 0.00000 -0.00002 -0.00007 0.00005 -0.00005 0.00013 0.00007 -0.00008 0.00004 -0.00018 0.00011 -0.00002 -0.00004 0.00003 0.00013 -0.00001 -0.00015 -0.00011 0.00010 -0.00020 0.00006 0.00005 -0.00009 0.00023 -0.00005 0.00014 -0.00032 0.00018 -0.00009 0.00012 -0.00002 0.00006 -0.00007 0.00001 0.00003 -0.00007 0.00006 0.00009 0.00020 -0.00029 -0.00011 0.00025 0.00006 0.00001 -0.00003 -0.00018 0.00017 -0.00010 0.00002 0.00011 -0.00009 0.00047 0.00056 0.00036 -0.00046 -0.00013 -0.00097 -0.00064 -0.00017 0.00030 0.00037 0.00084 0.00015 0.00035 0.00034 0.00025 0.00045 0.00045 0.00020 0.00039 0.00039 -0.00050 -0.00078 -0.00053 -0.00081 -0.00036 -0.00064 -0.00021 -0.00002 0.00013 -0.00032 -0.00012 0.00003 -0.00027 -0.00008 0.00007 0.00047 0.00014 0.00012 -0.00021 0.00011 -0.00022 0.00187 0.00176 0.00180 0.00137 0.00127 0.00130 2.36712 2.63760 1.88088 2.35638 2.38488 2.79602 2.69584 2.69545 2.95297 2.89828 2.07890 2.91978 2.08065 2.08518 2.89603 2.09047 2.08063 2.85533 2.08460 2.07874 2.08612 1.91536 1.96302 2.06774 2.24726 1.80456 1.92769 1.93482 1.94536 1.97063 1.88103 1.81229 1.95174 1.89734 1.98517 1.92989 1.88580 1.82810 1.95627 1.99474 1.88086 1.92114 1.87968 2.19710 2.21585 1.87020 2.15300 1.91669 2.21231 2.06099 2.16054 2.06165 1.94698 1.88607 1.93302 1.92872 1.84655 1.92291 -0.03655 -3.12888 0.31968 -1.76340 2.43608 -2.92138 1.27872 -0.80499 3.11481 -0.01749 0.08540 -3.04689 0.01372 -3.13123 3.03736 -0.10759 -0.48325 -2.63081 1.57178 1.58762 -0.55994 -2.64053 -2.57530 1.56033 -0.52026 -2.77962 0.41333 1.50788 -1.58235 -0.66366 2.52929 0.47908 -1.55542 2.58289 2.60452 0.57002 -1.57485 -1.55325 2.69544 0.55056 2.85334 -0.29768 -1.34400 1.78816 0.70135 -2.44967 2.16639 0.04285 -2.06491 -0.97164 -3.09518 1.08024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.003757 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889918e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 12 12 12 9 10 21 10 11 6 9 11 7 10 13 8 14 15 9 16 17 12 18 19 20 1.2526 1.3957 0.9954 1.247 1.262 1.4797 1.4267 1.4266 1.5625 1.5339 1.1001 1.5451 1.101 1.1034 1.5325 1.1062 1.101 1.5109 1.1031 1.1001 1.1039 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 6 9 5 5 5 7 7 10 6 6 6 8 8 14 7 7 7 9 9 16 1 1 5 2 2 3 4 4 5 11 11 11 18 18 19 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 21 9 11 11 7 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 5 8 8 3 6 6 5 12 12 18 19 20 19 20 20 109.7519 112.4667 118.4739 128.761 103.3919 110.4408 110.8574 111.4695 112.9149 107.7692 103.8476 111.8231 108.7069 113.7468 110.561 108.051 104.7345 112.1043 114.28 107.7708 110.0664 107.6991 125.8806 126.9633 107.1539 123.3562 109.8223 126.7526 118.0809 123.7783 118.1404 111.5598 108.0499 110.7507 110.5071 105.8017 110.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 9 9 9 11 11 11 6 6 11 11 6 6 9 9 5 5 5 10 10 10 13 13 13 5 5 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 16 16 17 17 4 4 4 5 5 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 10 10 6 6 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 3 6 7 10 13 7 10 13 1 8 1 8 4 12 4 12 8 14 15 8 14 15 8 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 1 5 1 5 1 5 18 19 20 18 19 -2.1036 -179.2658 18.3153 -101.0419 139.5823 -167.4098 73.233 -46.1428 178.4916 -0.9945 4.9484 -174.5376 0.796 -179.4232 174.0065 -6.2126 -27.6973 -150.7546 90.0365 90.9493 -32.108 -151.3169 -147.5647 89.3779 -29.831 -159.232 23.7265 86.4257 -90.6158 -38.004 144.9545 27.4612 -89.1181 147.9809 149.2462 32.6669 -90.2341 -88.9791 154.4416 31.5406 163.4576 -17.0636 -77.0128 102.466 40.1782 -140.3429 124.0181 2.3541 -118.4136 -55.7493 -177.4133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580586 0.000000 4.084728 2.279475 0.000000 4.246400 4.158279 4.094310 0.000000 2.388047 3.523508 2.729521 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85920 0.97565 0.83945 1.10758 1.28086 1.01132 0.24764 0.39291 0.33190 1.13229 0.85941 0.95351 0.86701 1.08089 1.19597 1.19951 0.27822 0.42335 0.39465 1.13249 0.85918 0.97614 0.83625 1.22555 1.08137 1.09038 0.41815 0.38210 0.20273 1.13250 0.85918 0.97634 0.84683 1.19311 1.11535 1.08085 0.40325 0.28190 0.31304 1.15921 0.83096 0.82729 0.69156 0.97016 0.98342 1.14667 0.11461 0.07675 0.39677 1.17422 0.81406 0.73716 0.58545 0.77615 0.95420 0.92622 -0.00974 0.08978 0.14343 1.17420 0.81420 0.72475 0.63238 0.93818 0.83691 0.92404 0.22243 0.03393 0.17958 1.17417 0.81419 0.72718 0.63234 0.87538 0.92060 0.92443 0.10118 0.18115 0.19195 1.17456 0.81407 0.79822 0.21791 0.89373 0.84847 0.74524 0.06733 0.10635 0.13644 1.17457 0.81389 0.81298 0.18138 0.80867 0.75270 0.91331 0.10440 0.15611 0.10562 1.17454 0.81408 0.79994 0.23042 0.84527 0.81611 0.82524 0.10322 0.08721 0.08963 1.17415 0.81429 0.73013 0.69850 0.90117 0.95831 0.90259 0.17693 0.21222 0.18150 0.50983 0.15848 0.51515 0.23012 0.51553 0.22662 0.50999 0.21509 0.51244 0.22049 0.50508 0.23091 0.50831 0.23918 0.50837 0.23675 0.47660 0.13775 3.7019 -1.2068 -0.6208 3.9428 -64.2928 -72.6644 -72.9785 -2.5586 1.1651 9.3634 5.6858 -2.6858 -3.0000 -2.5586 1.1651 9.3634 34.1541 -13.4667 -10.0533 25.1468 27.3963 13.6023 0.4938 -4.7173 9.8473 -2.8939 -996.8568 -854.8048 -341.2484 32.6929 85.5756 23.2230 34.1731 -0.4101 -8.1803 -323.3547 -244.6609 -197.8335 42.2779 12.6684 11.3239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.758701 0.000000 4.361305 2.327401 0.000000 4.296221 3.832898 3.474052 0.000000 2.387374 3.663484 2.864669 2.307111 0.000000 3.620432 2.398479 2.489325 2.732567 1.479696 0.000000 3.643839 3.201810 3.358121 4.219279 2.387826 1.562455 0.000000 2.495292 4.278665 3.542965 4.640551 2.382022 2.446240 1.545070 0.000000 1.252638 4.585544 3.462509 3.664973 1.426724 2.416311 2.437303 1.532549 0.000000 4.443587 1.395695 1.246975 3.085138 2.475405 1.533886 2.558989 3.252296 3.329671 0.000000 3.056970 4.221231 3.370467 1.262019 1.426581 2.497482 3.736621 3.782625 2.572784 3.140750 0.000000 2.880934 5.672875 4.461270 2.448635 2.520143 3.876147 4.881169 4.527436 3.043227 4.498937 1.510907 0.000000 4.405974 2.478488 3.263688 2.552434 2.135136 1.100083 2.233818 3.378673 3.270889 2.143110 2.711667 4.166067 0.000000 4.571487 2.927751 3.446420 4.948848 3.322819 2.220940 1.101037 2.229269 3.381692 2.650952 4.620917 5.840139 2.794530 0.000000 4.025086 3.899577 4.368559 4.564249 2.875709 2.182834 1.103442 2.191429 2.933107 3.447746 4.112622 5.201370 2.404003 1.784038 0.000000 2.918857 4.294343 3.210613 5.106723 2.972657 2.959313 2.212965 1.106202 2.146448 3.246475 4.287775 4.993828 4.009075 2.471778 3.089576 0.000000 2.753919 5.263003 4.634611 5.530765 3.245474 3.393523 2.235755 1.101049 2.172314 4.323065 4.598316 5.162013 4.192026 2.826790 2.448906 1.782294 0.000000 2.615106 6.290279 5.208695 3.195386 2.808134 4.215540 4.957690 4.497238 3.006474 5.121130 2.173602 1.103089 4.472925 6.004400 5.089740 5.119859 4.914975 0.000000 3.969120 6.176045 5.077791 2.553778 3.417405 4.623851 5.787351 5.572689 4.118069 5.122371 2.126724 1.100061 4.735568 6.715961 6.074284 6.025126 6.236203 1.810290 0.000000 2.600916 5.912186 4.298544 3.158430 2.837496 4.224917 5.108136 4.481944 3.005414 4.621193 2.164099 1.103903 4.746397 6.000251 5.593281 4.733433 5.121510 1.760280 1.807421 0.000000 6.395907 0.995356 2.420253 4.420404 4.409248 3.276537 4.042066 4.969440 5.279214 1.969177 4.865178 6.250789 3.436807 3.652163 4.822017 4.795125 5.978664 6.968014 6.695429 6.381366 0.000000 1.2444098 0.8773799 0.6219319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3916 LenP2D= 13916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.35D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -626.696275726730 -626.447941114714 0.248334612015 -626.952996242775 -0.505055128061 -627.040052586069 -0.087056343294 -627.051432569012 -0.011379982943 -627.054198868643 -0.002766299631 -627.054638076922 -0.000439208279 -627.054670141107 -0.000032064185 -627.054672124896 -0.000001983788 -627.054699369933 -0.000027245037 -627.054698932958 0.000000436975 -627.054699622420 -0.000000689462 -627.054699662915 -0.000000040495 -627.054699671097 -0.000000008181 -627.054699671700 -0.000000000604 -627.054699671838 -0.000000000138 -627.054699671862 -0.000000000024 -627.054699671852 0.000000000011 -627.054699672 18 6.251255785377e+02 -2.958486427845e+03 9.614419382403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45644034e+00 -4.74776431e-01 -2.44245255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.043688574 -0.003681428 0.013506988 0.018898142 0.009794898 -0.017328498 -0.006823381 -0.006244376 0.043258432 0.022289363 0.024537821 -0.026600003 -0.003030988 -0.011211039 -0.007009614 -0.000926705 0.016681751 -0.016558209 0.011494926 -0.016457202 -0.009770842 0.005737306 -0.002654687 -0.006919431 0.023042044 0.003315211 0.001688780 -0.000165956 0.002802568 -0.018882224 -0.030710597 -0.010372517 0.026835159 0.001029533 -0.000972088 0.005576892 0.002572391 0.002837789 -0.002569328 0.005763434 0.002021511 -0.001197972 0.000484310 0.001352293 -0.004900716 0.000542440 -0.003059882 0.006344259 -0.003327071 -0.005593532 0.002692410 -0.006664322 -0.005243412 0.001530809 -0.001303821 0.005248601 -0.003340365 -0.002227578 -0.006450851 0.004137780 0.007015103 0.003348572 0.009505694 0.043688574 0.013317175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.073867709820 -627.073877354085 -0.000009644264 -627.073875646605 0.000001707480 -627.073877601278 -0.000001954673 -627.073877658882 -0.000000057604 -627.073877661722 -0.000000002840 -627.073877662015 -0.000000000293 -627.073877662020 -0.000000000006 -627.073877662026 -0.000000000006 -627.073877662 9 6.243106172354e+02 -2.936457832059e+03 9.510527344314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.829042 -18.785782 -18.768008 -18.761884 -14.066482 -10.055519 -10.030836 -10.026902 -9.981870 -9.939258 -9.931275 -9.902343 -1.036235 -0.988068 -0.968697 -0.956840 -0.888481 -0.757626 -0.704563 -0.679179 -0.611737 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0.00021 -0.00488 0.00550 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85915 0.97731 0.85602 1.07017 1.29406 1.01265 0.25101 0.41312 0.34121 1.13236 0.85937 0.95479 0.88802 1.04147 1.21657 1.18811 0.26371 0.45635 0.40766 1.13255 0.85913 0.97956 0.85007 1.25182 1.06113 1.05894 0.43517 0.38686 0.20180 1.13254 0.85915 0.97575 0.86701 1.23294 1.11417 1.02380 0.38319 0.28086 0.37146 1.15929 0.83092 0.83104 0.71148 0.97548 0.98002 1.11294 0.15179 0.07749 0.38279 1.17433 0.81408 0.73554 0.60491 0.76439 0.93361 0.91058 -0.00515 0.07476 0.14452 1.17427 0.81422 0.72356 0.65622 0.93277 0.81779 0.91524 0.21187 0.04560 0.17531 1.17422 0.81421 0.72513 0.65405 0.86795 0.91334 0.91208 0.10910 0.17635 0.17961 1.17463 0.81409 0.79873 0.24195 0.87543 0.84491 0.73622 0.05754 0.10950 0.14670 1.17469 0.81393 0.81366 0.22059 0.80764 0.73013 0.88179 0.10034 0.16987 0.08815 1.17463 0.81409 0.80277 0.23634 0.89640 0.82154 0.73523 0.04851 0.06012 0.13928 1.17417 0.81430 0.72718 0.71719 0.85773 0.96271 0.92790 0.14512 0.20841 0.21086 0.50793 0.17653 0.51176 0.23587 0.51278 0.23516 0.50495 0.22772 0.50831 0.22750 0.50144 0.24397 0.50592 0.24574 0.49992 0.23320 0.47104 0.14401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C H H H H H H H H H -0.207222 -0.408417 -0.217027 -0.240870 -0.213258 -0.151566 -0.466843 -0.526038 0.200276 0.199202 0.271095 -0.745568 0.315535 0.252364 0.252057 0.267331 0.264188 0.254589 0.248347 0.266879 0.384944 0.00000 9.81699209e-01 -7.81522766e-01 -7.90417024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4952 -1.9864 -2.0090 3.7694 -62.4035 -74.6735 -71.9539 -4.4446 1.6725 5.1216 7.2735 -4.9965 -2.2769 -4.4446 1.6725 5.1216 25.6968 -29.1269 -27.1203 16.6468 30.7731 4.9222 -10.2552 -3.6882 -4.2424 -2.1215 -1062.4289 -898.6272 -293.3648 13.0124 113.9039 -5.3243 -8.7573 28.2886 -37.1053 -333.2610 -266.6907 -189.5496 27.9597 32.0206 -10.0942 0 -627.0738777 5.16E-9 4.225E-5 5.407663,-3.7148103,-1.6928526,-3.304478,1.2434795,3.8077476 C01 [X(C7H9N1O4)] 0.9816992 -0.7815228 -0.790417 @ 0.000025074 0.000005818 0.000004488 0.000062097 0.000026562 -0.000021296 -0.000003754 0.000018017 -0.000044751 0.000022726 -0.000005007 0.000001646 -0.000041391 0.000019709 0.000043353 -0.000020425 0.000123700 0.000140240 0.000044922 -0.000075955 -0.000037907 -0.000056579 0.000002465 -0.000018335 -0.000017741 0.000076163 -0.000033409 -0.000078528 -0.000079310 0.000037919 0.000087480 -0.000077291 -0.000101036 0.000004420 0.000006298 0.000037251 -0.000005685 0.000000845 -0.000017570 -0.000000242 -0.000010244 0.000008271 0.000020789 0.000000106 0.000004493 0.000017046 0.000008617 0.000011924 0.000007021 0.000007717 0.000018151 -0.000005702 -0.000013689 -0.000025090 -0.000011176 -0.000025863 -0.000004519 -0.000017576 0.000005930 0.000005547 -0.000032776 -0.000014586 -0.000009369 162.07919999999996 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000092539 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14612.inp" -scrdir="/scratch/" chk=000092539-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000059 0.019468 0.005524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.0206001749 138 324 138 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.758701 0.000000 4.361305 2.327401 0.000000 4.296221 3.832899 3.474052 0.000000 2.387375 3.663484 2.864668 2.307111 0.000000 3.620433 2.398478 2.489325 2.732567 1.479697 0.000000 3.643839 3.201810 3.358121 4.219280 2.387826 1.562455 0.000000 2.495293 4.278665 3.542965 4.640552 2.382023 2.446241 1.545069 0.000000 1.252638 4.585544 3.462509 3.664973 1.426724 2.416311 2.437303 1.532549 0.000000 4.443587 1.395695 1.246974 3.085139 2.475405 1.533886 2.558990 3.252296 3.329671 0.000000 3.056970 4.221230 3.370466 1.262019 1.426580 2.497481 3.736621 3.782625 2.572783 3.140750 0.000000 2.880934 5.672875 4.461269 2.448634 2.520143 3.876147 4.881169 4.527437 3.043227 4.498937 1.510907 0.000000 4.405975 2.478488 3.263688 2.552435 2.135137 1.100083 2.233819 3.378674 3.270890 2.143110 2.711667 4.166067 0.000000 4.571488 2.927751 3.446420 4.948849 3.322819 2.220940 1.101037 2.229268 3.381693 2.650952 4.620917 5.840139 2.794530 0.000000 4.025086 3.899577 4.368559 4.564249 2.875709 2.182834 1.103442 2.191428 2.933106 3.447746 4.112621 5.201369 2.404004 1.784039 0.000000 2.918858 4.294343 3.210613 5.106724 2.972657 2.959313 2.212965 1.106202 2.146448 3.246474 4.287774 4.993828 4.009076 2.471778 3.089576 0.000000 2.753919 5.263003 4.634611 5.530766 3.245475 3.393523 2.235755 1.101049 2.172314 4.323065 4.598316 5.162014 4.192027 2.826791 2.448906 1.782294 0.000000 2.615106 6.290278 5.208694 3.195385 2.808133 4.215540 4.957690 4.497238 3.006473 5.121130 2.173603 1.103089 4.472925 6.004400 5.089739 5.119858 4.914975 0.000000 3.969120 6.176044 5.077790 2.553777 3.417404 4.623851 5.787351 5.572689 4.118068 5.122370 2.126724 1.100060 4.735569 6.715961 6.074284 6.025126 6.236203 1.810290 0.000000 2.600916 5.912186 4.298543 3.158429 2.837495 4.224917 5.108135 4.481944 3.005414 4.621193 2.164098 1.103903 4.746398 6.000252 5.593280 4.733433 5.121510 1.760280 1.807421 0.000000 6.395908 0.995355 2.420253 4.420405 4.409247 3.276536 4.042066 4.969440 5.279214 1.969177 4.865177 6.250788 3.436807 3.652162 4.822017 4.795124 5.978664 6.968013 6.695429 6.381366 0.000000 C7H9NO4 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 0 162.07919999999996 AuxInfo=1/0/N:12,7,8,11,6,9,10,5,4,1,2,3/CRV:4.3,6.3,7.3,9.1,10.1,12.1/rA:21O1OO1O1NCCCC3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5s8;s2s3s6;s4s5;s11;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2444096 0.8773800 0.6219319 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3916 LenP2D= 13916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.35D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -626.715353805915 -626.386896549996 0.328457255920 -626.956263696330 -0.569367146334 -627.057389468954 -0.101125772624 -627.067962615549 -0.010573146596 -627.072801868531 -0.004839252982 -627.073773062049 -0.000971193517 -627.073818462443 -0.000045400394 -627.073821914572 -0.000003452129 -627.073863565215 -0.000041650643 -627.073863157208 0.000000408008 -627.073863731300 -0.000000574092 -627.073863753680 -0.000000022380 -627.073863770584 -0.000000016905 -627.073863771487 -0.000000000902 -627.073863771554 -0.000000000067 -627.073863771556 -0.000000000001 -627.073863771564 -0.000000000009 -627.073863772 18 6.243107181899e+02 -2.936458033864e+03 9.510528517273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 1.37D+02 5.36D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 6.36D+01 1.79D+00. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 1.93D-01 5.07D-02. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 2.25D-04 1.51D-03. 44 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 2.08D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 2.22D-12 1.34D-07. 1 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 5.04D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.222 3.633 97.291 7.620 2.637 70.901 173.930 29.821 175.176 32.369 18.143 138.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.300S 2017-06-19T23:01:43.000+02:00 -18.82904 -18.78578 -18.76801 -18.76188 -14.06648 -10.05552 -10.03083 -10.02690 -9.98187 -9.93926 -9.93127 -9.90235 -1.03623 -0.98807 -0.96869 -0.95684 -0.88848 -0.75762 -0.70456 -0.67918 -0.61174 -0.59277 -0.57020 -0.49654 -0.47416 -0.45136 -0.43876 -0.42460 -0.42204 -0.41672 -0.40143 -0.39830 -0.37371 -0.36765 -0.36421 -0.35795 -0.35322 -0.34287 -0.32502 -0.32256 -0.29369 -0.25828 -0.24691 -0.23419 -0.22219 -0.08191 -0.07073 -0.02136 0.02116 0.05947 0.07886 0.08800 0.10016 0.10635 0.11227 0.13054 0.14053 0.14168 0.15671 0.16665 0.17305 0.17756 0.18921 0.19542 0.20301 0.21563 0.23947 0.24432 0.25544 0.26108 0.28507 0.29245 0.30704 0.31595 0.32520 0.34425 0.36193 0.36373 0.37133 0.37942 0.39267 0.41455 0.43456 0.45009 0.46149 0.46813 0.49327 0.50397 0.51697 0.52534 0.59364 0.61870 0.62972 0.64524 0.66394 0.70144 0.71648 0.74218 0.75632 0.78189 0.80268 0.83831 0.83848 0.85721 0.87883 0.89002 0.91091 0.93112 0.95159 0.97758 0.99351 1.02540 1.06596 1.07868 1.10950 1.11330 1.13024 1.17525 1.23446 1.30469 1.35926 1.43839 1.58932 1.64236 1.67553 1.71794 22.32686 22.40245 22.41426 22.54535 22.58726 22.61685 22.63681 31.46694 41.43956 41.51931 41.52333 41.54283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C H H H H H H H H H -0.207261 -0.408417 -0.217044 -0.240881 -0.213192 -0.151673 -0.466747 -0.526121 0.200415 0.199227 0.271035 -0.745668 0.315543 0.252364 0.252052 0.267335 0.264188 0.254625 0.248361 0.266912 0.384946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.207261 -0.023471 -0.217044 -0.240881 -0.213192 0.163870 0.037669 0.005402 0.200415 0.199227 0.271035 0.024230 0.00000 -9.77208235e-01 9.37591093e-01 -6.04269913e-01 1.02221532e+02 3.63339851e+00 9.72908601e+01 7.61980014e+00 2.63683839e+00 7.09007216e+01 -15.4398 -4.9936 0.0007 0.0010 0.0011 5.9936 46.8044 62.9878 84.4033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6740 62.9402 84.4025 101.1321 128.6216 154.8207 202.6421 245.7750 315.4504 353.7096 373.8904 389.7997 520.3849 557.3727 565.2666 575.2295 613.7246 623.0059 644.4482 708.4124 771.7740 821.5768 862.1766 944.0491 970.9130 983.7490 1035.3132 1040.2957 1043.2738 1057.9972 1127.3168 1149.3636 1180.9287 1223.9026 1249.0104 1268.3715 1285.7567 1294.7228 1325.2013 1366.6674 1391.2249 1431.3444 1446.0833 1448.0373 1479.2404 1611.0087 1663.2182 1671.5808 3009.0640 3018.0081 3033.9282 3089.3530 3094.9458 3097.3204 3109.4875 3137.7237 3519.0264 7.8714 6.7684 4.2545 10.3873 2.5255 1.0841 3.5549 3.2914 6.5454 4.4020 8.7846 5.0477 2.4083 3.5804 4.2803 2.2184 2.2830 3.4932 2.9868 4.5001 2.6108 4.6959 2.0848 3.1674 1.9776 3.6427 2.1780 1.8118 2.1985 2.0797 3.0974 1.2741 1.7226 1.8000 1.7400 2.0341 2.7114 1.6883 1.6073 1.7263 1.2347 1.0872 1.0831 1.0464 1.0878 8.3124 11.7776 8.9368 1.0365 1.0651 1.0633 1.0867 1.0957 1.0983 1.1031 1.1025 1.0642 0.0101 0.0158 0.0179 0.0626 0.0246 0.0153 0.0860 0.1171 0.3838 0.3245 0.7235 0.4519 0.3842 0.6554 0.8058 0.4325 0.5066 0.7988 0.7308 1.3306 0.9162 1.8675 0.9131 1.6632 1.0984 2.0770 1.3755 1.1552 1.4099 1.3716 2.3192 0.9917 1.4154 1.5886 1.5993 1.9280 2.6409 1.6674 1.6631 1.8997 1.4080 1.3124 1.3344 1.2927 1.4025 12.7107 19.1958 14.7125 5.5297 5.7159 5.7666 6.1105 6.1839 6.2079 6.2842 6.3951 7.7648 1.4364 1.2092 7.2444 2.0013 2.8443 0.5293 7.9783 3.5616 0.6118 4.6503 0.3287 8.5839 4.3334 42.1663 49.7920 36.2375 21.4039 10.8862 46.5738 33.8761 7.4447 10.1894 15.4903 13.9085 17.7543 0.5476 29.8201 16.1861 88.2758 214.2400 18.8524 9.8240 55.6957 35.0702 25.2489 40.4327 313.4641 57.7524 61.5261 63.1560 57.8172 32.5117 12.7905 17.0310 7.7667 136.0338 268.6015 212.0385 1.0514 5.1953 19.4331 3.1140 3.8527 6.5019 14.4450 12.6444 34.6395 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.07 0.04 0.04 -0.17 0.44 0.13 0.14 -0.33 -0.02 0.14 -0.02 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