Gaussian 09 GINC-KIMIK2027 CBGUSER 000242026 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13468.inp" -scrdir="/scratch/" chk=000242026.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 000242026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 6 3 6 8 4 7 10 5 11 12 6 13 14 15 16 17 9 18 19 20 1.2109 1.4987 1.4174 1.421 1.5555 1.528 1.1186 1.5353 1.1043 1.1029 1.5171 1.1061 1.1069 1.0972 1.0987 1.0951 1.3364 1.1026 1.0791 1.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 7 3 3 3 5 5 11 4 4 4 6 6 13 1 1 2 3 3 3 15 15 16 2 2 9 8 8 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 8 4 7 10 7 10 10 5 11 12 11 12 12 6 13 14 13 14 14 2 5 5 15 16 17 16 17 17 9 18 18 19 20 20 112.8777 124.1509 122.9644 103.803 111.3122 108.811 112.0971 110.6939 109.9468 106.7723 110.2894 111.4971 110.812 111.3767 106.153 106.3718 112.4232 112.198 110.1766 109.8131 105.8946 123.6212 127.987 108.3872 111.9537 111.5074 111.35 106.4567 107.7961 107.5175 124.5909 112.5527 122.8509 121.9416 125.3617 112.696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 3 3 8 8 3 3 6 6 2 2 2 7 7 7 10 10 10 2 2 2 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 2 2 18 18 2 2 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 5 5 5 5 5 5 8 8 8 8 3 3 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 4 7 10 4 7 10 1 5 1 5 9 18 9 18 5 11 12 5 11 12 5 11 12 15 16 17 15 16 17 15 16 17 6 13 14 6 13 14 6 13 14 1 2 1 2 1 2 19 20 19 20 -10.7654 110.008 -128.6767 170.1797 -69.0469 52.2684 -177.0291 3.6927 2.0387 -177.2395 -5.2872 175.5476 175.7507 -3.4145 13.3539 -107.1144 135.2148 -106.8893 132.6424 14.9716 129.9526 9.4843 -108.1865 -60.7147 58.4379 178.5303 55.0573 174.21 -65.6977 178.6354 -62.2119 57.8804 -11.6169 -132.2889 108.478 108.5161 -12.1558 -131.3889 -133.5538 105.7742 -13.4589 -174.0392 5.1983 -51.9316 127.3058 64.3333 -116.4293 -179.3541 0.3194 -0.2718 179.4017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2863 LenP2D= 10545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.83D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00397 0.00689 0.00941 0.01403 0.02113 0.02287 0.02930 0.02960 0.03205 0.04030 0.04360 0.05013 0.05438 0.05541 0.05656 0.05948 0.06217 0.07011 0.07682 0.08488 0.10641 0.13373 0.14421 0.15998 0.16002 0.16013 0.16073 0.16161 0.18974 0.22111 0.22869 0.24963 0.25242 0.26405 0.28283 0.29476 0.29947 0.31805 0.32148 0.32931 0.33005 0.33194 0.33377 0.33553 0.33882 0.34076 0.34313 0.36245 0.37165 0.39838 0.42375 0.59068 0.83903 RFO step: Lambda=-7.55631464D-08. 1 2 0.00057493 0.00000017 0.00000096 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38033 2.81446 2.66749 2.65541 2.94789 2.92172 2.09080 2.92701 2.08700 2.08334 2.89508 2.08169 2.09108 2.08839 2.08510 2.08820 2.57209 2.07208 2.06466 2.06859 1.97509 2.17775 2.12995 1.78741 1.95153 1.89658 1.97312 1.94030 1.91119 1.82587 1.91679 1.94187 1.91748 1.97428 1.88709 1.82156 1.98985 1.96250 1.92058 1.89659 1.87123 2.17876 2.22840 1.87598 1.93328 1.94423 1.92055 1.88384 1.88975 1.89063 2.20481 1.95618 2.12215 2.08378 2.15555 2.04384 -0.32656 1.79101 -2.38061 2.84468 -1.32093 0.79063 -3.09439 0.03792 0.01847 -3.13239 -0.04745 3.10417 3.12630 -0.00526 0.47379 -1.58321 2.61129 -1.62889 2.59730 0.50861 2.49647 0.43947 -1.64922 -1.12305 0.97404 3.07116 0.88330 2.98039 -1.20567 3.05708 -1.12902 0.96810 -0.46174 -2.55772 1.59075 1.59478 -0.50119 -2.63591 -2.57797 1.60924 -0.52548 -2.87913 0.27209 -0.73724 2.41397 1.30676 -1.82521 -3.12358 0.01170 0.00710 -3.14081 0.00004 -0.00006 0.00010 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00004 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00006 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00003 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00008 0.00008 -0.00011 0.00010 0.00003 -0.00007 0.00005 -0.00005 0.00005 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00007 -0.00015 -0.00019 -0.00020 -0.00003 -0.00008 -0.00008 -0.00007 -0.00004 -0.00018 -0.00015 0.00015 0.00014 0.00028 0.00026 0.00027 0.00046 0.00041 0.00033 0.00052 0.00048 0.00032 0.00051 0.00047 -0.00002 -0.00004 -0.00005 -0.00008 -0.00010 -0.00011 -0.00005 -0.00006 -0.00007 -0.00028 -0.00033 -0.00035 -0.00045 -0.00049 -0.00052 -0.00041 -0.00045 -0.00048 0.00024 0.00020 0.00028 0.00025 0.00033 0.00030 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00016 0.00028 -0.00014 0.00006 -0.00009 0.00001 -0.00004 -0.00014 0.00010 0.00016 0.00004 -0.00004 0.00007 0.00000 0.00006 0.00010 -0.00002 0.00006 0.00013 0.00007 0.00004 -0.00012 0.00012 -0.00001 0.00006 0.00013 -0.00016 -0.00013 0.00002 -0.00004 0.00006 0.00001 -0.00003 -0.00002 0.00010 0.00007 -0.00008 0.00000 -0.00007 -0.00002 -0.00001 0.00016 -0.00015 0.00004 -0.00013 -0.00006 0.00013 -0.00002 0.00004 0.00008 0.00009 -0.00016 0.00005 -0.00002 -0.00002 0.00037 0.00059 0.00046 0.00072 0.00095 0.00082 -0.00039 -0.00025 -0.00073 -0.00060 0.00006 0.00000 0.00044 0.00038 -0.00032 -0.00033 -0.00031 -0.00044 -0.00045 -0.00044 -0.00025 -0.00026 -0.00024 -0.00008 0.00003 -0.00004 0.00015 0.00026 0.00019 -0.00006 0.00005 -0.00002 0.00019 0.00008 0.00013 0.00016 0.00006 0.00010 0.00012 0.00002 0.00006 0.00017 0.00004 0.00031 0.00018 0.00025 0.00011 0.00009 0.00012 0.00015 0.00018 0.00004 -0.00015 0.00024 -0.00013 0.00005 -0.00007 0.00001 -0.00005 -0.00013 0.00010 0.00018 0.00003 -0.00004 0.00006 0.00000 0.00005 0.00011 -0.00003 0.00005 0.00011 0.00003 0.00003 -0.00007 0.00009 -0.00004 0.00011 0.00013 -0.00012 -0.00014 -0.00002 -0.00011 0.00014 -0.00009 0.00007 0.00001 0.00003 0.00012 -0.00013 0.00005 -0.00006 0.00000 -0.00001 0.00013 -0.00012 0.00006 -0.00017 -0.00005 0.00013 -0.00001 0.00005 0.00006 0.00009 -0.00016 0.00000 -0.00005 0.00005 0.00022 0.00040 0.00026 0.00069 0.00087 0.00074 -0.00046 -0.00029 -0.00091 -0.00075 0.00021 0.00013 0.00072 0.00065 -0.00004 0.00013 0.00010 -0.00011 0.00006 0.00004 0.00008 0.00025 0.00022 -0.00009 -0.00001 -0.00009 0.00007 0.00016 0.00008 -0.00010 -0.00002 -0.00010 -0.00010 -0.00024 -0.00022 -0.00029 -0.00043 -0.00041 -0.00029 -0.00044 -0.00042 0.00041 0.00024 0.00059 0.00042 0.00058 0.00041 0.00010 0.00013 0.00019 0.00021 2.38037 2.81432 2.66773 2.65529 2.94794 2.92165 2.09080 2.92697 2.08687 2.08344 2.89525 2.08172 2.09104 2.08845 2.08510 2.08825 2.57220 2.07206 2.06471 2.06870 1.97511 2.17778 2.12989 1.78751 1.95148 1.89669 1.97324 1.94018 1.91105 1.82585 1.91668 1.94201 1.91739 1.97435 1.88710 1.82159 1.98997 1.96237 1.92063 1.89653 1.87123 2.17875 2.22853 1.87586 1.93334 1.94407 1.92049 1.88397 1.88974 1.89068 2.20488 1.95627 2.12199 2.08378 2.15549 2.04389 -0.32634 1.79141 -2.38035 2.84538 -1.32006 0.79137 -3.09485 0.03764 0.01756 -3.13314 -0.04724 3.10431 3.12702 -0.00462 0.47375 -1.58307 2.61139 -1.62900 2.59737 0.50865 2.49654 0.43972 -1.64900 -1.12315 0.97403 3.07107 0.88338 2.98055 -1.20559 3.05697 -1.12904 0.96800 -0.46184 -2.55796 1.59053 1.59450 -0.50163 -2.63633 -2.57826 1.60881 -0.52589 -2.87872 0.27232 -0.73665 2.41439 1.30734 -1.82481 -3.12347 0.01183 0.00729 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.002545 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.757327e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 6 3 6 8 4 7 10 5 11 12 6 13 14 15 16 17 9 18 19 20 1.2596 1.4894 1.4116 1.4052 1.56 1.5461 1.1064 1.5489 1.1044 1.1025 1.532 1.1016 1.1066 1.1051 1.1034 1.105 1.3611 1.0965 1.0926 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 6 2 2 2 4 4 7 3 3 3 5 5 11 4 4 4 6 6 13 1 1 2 3 3 3 15 15 16 2 2 9 8 8 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 8 4 7 10 7 10 10 5 11 12 11 12 12 6 13 14 13 14 14 2 5 5 15 16 17 16 17 17 9 18 18 19 20 20 113.1642 124.776 122.0373 102.4113 111.8142 108.666 113.0513 111.1708 109.5032 104.6149 109.8242 111.2612 109.8637 113.118 108.122 104.3678 114.0101 112.4432 110.0409 108.6668 107.2137 124.8339 127.6779 107.4858 110.7686 111.3964 110.0392 107.9361 108.2744 108.3252 126.3264 112.0808 121.5903 119.3917 123.5037 117.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 3 3 8 8 3 3 6 6 2 2 2 7 7 7 10 10 10 2 2 2 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 2 2 18 2 2 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 5 5 5 5 5 5 8 8 8 3 3 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 4 7 10 4 7 10 1 5 1 5 9 18 9 18 5 11 12 5 11 12 5 11 12 15 16 17 15 16 17 15 16 17 6 13 14 6 13 14 6 13 14 1 2 1 2 1 2 19 20 19 -18.7103 102.6175 -136.399 162.9884 -75.6838 45.2997 -177.2956 2.1729 1.0585 -179.473 -2.7188 177.856 179.1236 -0.3016 27.1462 -90.711 149.6157 -93.3283 148.8146 29.1412 143.0371 25.18 -94.4934 -64.3461 55.8083 175.9646 50.6096 170.764 -69.0797 175.1575 -64.6881 55.4682 -26.4558 -146.5463 91.1432 91.3744 -28.7161 -151.0266 -147.7066 92.2029 -30.1076 -164.9618 15.5894 -42.2407 138.3105 74.8717 -104.5771 -178.9677 0.6701 0.407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.318567 0.000000 3.582661 1.498672 0.000000 3.624999 2.403714 1.555468 0.000000 2.455415 2.380531 2.480889 1.535279 0.000000 1.210893 1.417356 2.430331 2.443686 1.517071 0.000000 4.485450 2.499049 1.527969 2.557790 3.463544 3.433623 0.000000 2.867173 1.420975 2.579955 3.778974 3.747866 2.493954 3.216236 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13242 0.85926 0.97114 0.83065 1.31115 1.07407 1.03227 0.43753 0.20738 0.35417 1.15925 0.83101 0.82845 0.70448 0.97029 0.96049 1.14113 0.10227 0.09242 0.42054 1.17440 0.81417 0.73548 0.56113 0.90147 0.75667 0.91732 0.06000 0.01319 0.11191 1.17426 0.81423 0.72297 0.63821 0.84835 0.89512 0.93098 0.07025 0.13856 0.23518 1.17421 0.81421 0.72395 0.64704 0.90643 0.86332 0.92964 0.16732 0.08340 0.23749 1.17453 0.81410 0.79590 0.22057 0.87313 0.88257 0.74708 0.08896 0.06094 0.15768 1.17421 0.81431 0.72690 0.68141 0.93473 0.90702 0.88652 0.24661 0.19374 0.15325 1.17443 0.81433 0.76986 0.36781 0.85617 0.93635 0.79380 -0.03294 0.07899 0.21112 1.17429 0.81437 0.74375 0.57631 0.93478 0.93055 0.80593 0.15687 0.18337 0.30000 0.51327 0.25104 0.51572 0.24628 0.51435 0.25351 0.50796 0.23572 0.50803 0.24358 0.51206 0.25952 0.51254 0.24228 0.51336 0.26458 0.50579 0.23834 0.51633 0.26214 0.52165 0.25646 -0.0250 -3.9898 0.7581 4.0612 -51.1658 -59.7466 -55.1496 4.2591 -0.9155 0.6955 4.1882 -4.3926 0.2044 4.2591 -0.9155 0.6955 -5.4231 -7.9263 3.9592 11.6057 1.9306 3.1419 -8.8417 1.8944 4.8350 -4.7429 -779.9946 -653.6712 -143.4030 5.1674 15.2148 28.2047 5.9266 12.3626 -4.2128 -244.7462 -168.9826 -130.1676 -0.2873 -1.2751 -3.7093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.368631 0.000000 3.626826 1.489350 0.000000 3.653845 2.377042 1.559958 0.000000 2.508523 2.374692 2.460065 1.548909 0.000000 1.259616 1.411576 2.421712 2.433895 1.532009 0.000000 4.488560 2.513953 1.546107 2.590882 3.324440 3.379106 0.000000 2.880846 1.405184 2.565163 3.729965 3.726307 2.464041 3.283819 0.000000 4.241733 2.468416 3.064070 4.486623 4.835503 3.744533 3.509648 1.361090 0.000000 4.373454 2.120627 1.106401 2.214551 3.362462 3.241456 2.181004 2.779311 2.871618 0.000000 4.052583 2.883717 2.195832 1.104393 2.186612 2.943682 3.476106 4.102080 4.791567 2.377322 0.000000 4.571874 3.308668 2.212723 1.102458 2.226080 3.369464 2.665721 4.639734 5.276020 2.802228 1.786761 0.000000 2.777863 3.226527 3.397264 2.236323 1.101582 2.171914 4.390248 4.496015 5.658720 4.148833 2.426191 2.832654 0.000000 2.932943 2.993275 2.996531 2.220864 1.106553 2.157936 3.360698 4.286936 5.379126 4.033434 3.080608 2.461727 1.777474 0.000000 4.275342 2.819513 2.196249 2.782434 3.073616 3.269525 1.105129 3.709675 4.194790 3.102738 3.838254 2.732528 4.151378 2.757891 0.000000 4.797255 2.762458 2.202872 3.546503 4.155883 3.845303 1.103390 3.039540 2.942182 2.569083 4.346880 3.749127 5.236404 4.205952 1.786005 0.000000 5.474141 3.463345 2.186869 2.915996 3.959705 4.299217 1.105026 4.252114 4.298713 2.490180 3.682833 2.624145 4.946842 3.973034 1.791159 1.790323 0.000000 2.466561 2.082128 3.482144 4.416759 4.054185 2.572523 4.197885 1.096499 2.149064 3.799787 4.762777 5.381295 4.679241 4.575338 4.426741 3.961078 5.225870 0.000000 4.860372 3.434262 4.154059 5.554342 5.805904 4.585915 4.524674 2.122719 1.092571 3.925646 5.819104 6.364797 6.584470 6.336707 5.160710 3.831136 5.304163 2.471765 0.000000 4.941916 2.806345 2.831524 4.337996 5.014796 4.206889 3.104892 2.166949 1.094650 2.379528 4.624989 4.973203 5.891618 5.543317 3.996508 2.508090 3.664665 3.140192 1.865946 0.000000 2.0269809 1.6615354 1.0367140 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2863 LenP2D= 10541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.06D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.537860326202 -402.503495389372 0.034364936830 -402.697876954606 -0.194381565235 -402.712638095425 -0.014761140819 -402.777961749411 -0.065323653985 -402.781588617825 -0.003626868414 -402.781973536906 -0.000384919081 -402.782020360994 -0.000046824089 -402.782022594511 -0.000002233517 -402.782201937444 -0.000179342933 -402.782202138446 -0.000000201002 -402.782202128069 0.000000010377 -402.782202142807 -0.000000014738 -402.782202144754 -0.000000001948 -402.782202144812 -0.000000000057 -402.782202144844 -0.000000000032 -402.782202144841 0.000000000003 -402.782202145 17 4.010780992803e+02 -1.851093904108e+03 5.907263003964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055344. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84851797e-03 -1.56969887e+00 2.98269207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008217956 0.070756748 -0.016699101 0.002113694 -0.007563143 0.002301372 0.004107864 0.005375816 0.004654301 -0.003251441 -0.006428501 0.007521203 -0.011258614 -0.002193251 -0.000675582 0.014940015 -0.056085798 0.014941756 0.008264603 -0.001428279 -0.005285141 -0.032377572 0.007588835 -0.003117100 0.022210985 -0.004722656 0.002564289 -0.002600798 0.001825841 -0.006008263 0.000766853 0.001379689 0.000227124 0.002560192 -0.000802735 -0.000899655 0.001936192 0.001892581 -0.001607832 0.001704835 0.001884811 -0.000331083 -0.005073114 0.002293017 -0.002739986 0.003312275 0.000124873 -0.000468817 -0.001525941 -0.006066126 0.002935124 -0.000153537 -0.004305899 0.001085990 0.006130593 0.010043457 -0.001890862 -0.003589126 -0.013569277 0.003492263 0.070756748 0.013903019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.789513591104 -402.789595721834 -0.000082130730 -402.789595782166 -0.000000060331 -402.789698084615 -0.000102302450 -402.789698059645 0.000000024970 -402.789698219045 -0.000000159400 -402.789698280611 -0.000000061566 -402.789698296005 -0.000000015394 -402.789698297434 -0.000000001429 -402.789698297471 -0.000000000037 -402.789698297483 -0.000000000012 -402.789698297 11 4.007841723669e+02 -1.847019172948e+03 5.888272938857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055092. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.739696 -14.042719 -10.001025 -9.957694 -9.939060 -9.916289 -9.914281 -9.899305 -9.891923 -0.953706 -0.878001 -0.748202 -0.693281 -0.672199 -0.608762 -0.572506 -0.547193 -0.476354 -0.456221 -0.440007 -0.412829 -0.389718 -0.380045 -0.372382 -0.369975 -0.354769 -0.352505 -0.337632 -0.322040 -0.310076 -0.296648 -0.275963 -0.207440 -0.193156 -0.048599 0.011608 0.076868 0.077516 0.086999 0.097801 0.112442 0.118632 0.127068 0.132419 0.138796 0.152875 0.170007 0.180829 0.183806 0.192100 0.209367 0.212504 0.220445 0.239842 0.255756 0.260237 0.264880 0.283459 0.305359 0.311386 0.322234 0.337711 0.348401 0.361993 0.367950 0.389305 0.390298 0.406015 0.415931 0.435730 0.450905 0.475443 0.492402 0.503672 0.531828 0.548000 0.625926 0.638358 0.705877 0.723497 0.781642 0.790086 0.822016 0.867190 0.892847 0.913541 0.933459 0.960347 0.986830 1.011381 1.027760 1.065146 1.087927 1.113640 1.146526 1.166756 1.192292 1.209328 1.259045 1.322143 1.375503 1.489669 1.677693 22.373919 22.421339 22.505937 22.588471 22.626057 22.654724 22.667325 31.496059 41.554749 29.117501 22.044827 15.957535 15.960106 15.957444 15.957430 15.955908 15.956540 15.956765 2.419036 2.085713 1.489162 1.526531 1.617765 1.475683 1.467186 1.494030 1.360809 1.108503 1.146063 1.442095 1.258349 1.275357 1.311971 1.258577 1.212634 1.423830 1.689954 1.370833 1.268445 1.308759 1.578807 2.335097 1.602842 1.743183 1.816914 1.092961 1.451808 1.127766 1.099801 1.178954 1.437562 1.256578 1.467652 1.196894 1.391970 1.018087 1.423478 1.067489 1.381172 1.705835 1.374543 1.197138 1.156263 1.180655 1.384385 1.381980 1.268539 1.997782 1.610131 1.719534 1.620497 1.823250 1.828855 2.033426 1.758961 2.054330 2.683025 2.030504 1.534130 2.289598 1.513098 1.578875 2.083548 2.964944 3.010468 2.060363 2.242532 2.356002 2.333589 2.681148 2.638976 2.645951 2.955489 2.912476 2.908983 2.981241 2.968076 2.938006 2.855550 2.916006 2.621184 2.600711 2.615707 2.667909 2.695667 2.738033 2.593566 2.998630 2.822762 2.729262 3.775324 5.154996 57.397140 57.404842 57.414761 57.403869 57.380890 57.377912 57.399087 80.074826 105.844667 4.007841723669D+02 PT586.600S 2018-01-18T18:41:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.210043 -0.210322 -0.045736 -0.468097 -0.547007 0.184548 -0.718699 0.030074 -0.620217 0.235695 0.237997 0.232147 0.256319 0.248390 0.228413 0.245184 0.222058 0.255877 0.221528 0.221893 0.00000 -9.91629 -9.91428 -9.89930 -9.89192 -0.95371 -0.87800 -0.74820 -0.69328 -0.67220 -0.60876 -0.57251 -0.54719 -0.47635 -0.45622 -0.44001 -0.41283 -0.38972 -0.38004 -0.37238 -0.36998 -0.35477 -0.35250 -0.33763 -0.32204 -0.31008 -0.29665 -0.27596 -0.20744 -0.19316 -0.04860 0.01161 0.07687 0.07752 0.08700 0.09780 0.11244 0.11863 0.12707 0.13242 0.13880 0.15287 0.17001 0.18083 0.18381 0.19210 0.20937 0.21250 0.22044 0.23984 0.25576 0.26024 0.26488 0.28346 0.30536 0.31139 0.32223 0.33771 0.34840 0.36199 0.36795 0.38930 0.39030 0.40602 0.41593 0.43573 0.45091 0.47544 0.49240 0.50367 0.53183 0.54800 0.62593 0.63836 0.70588 0.72350 0.78164 0.79009 0.82202 0.86719 0.89285 0.91354 0.93346 0.96035 0.98683 1.01138 1.02776 1.06515 1.08793 1.11364 1.14653 1.16676 1.19229 1.20933 1.25904 1.32214 1.37550 1.48967 1.67769 22.37392 22.42134 22.50594 22.58847 22.62606 22.65472 22.66733 31.49606 41.55475 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 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 -18.73970 -14.04272 -10.00102 -9.95769 -9.93906 -9.91629 -9.91428 -9.89930 -9.89192 -0.95371 -0.87800 -0.74820 -0.69328 -0.67220 -0.60876 -0.57251 -0.54719 -0.47635 -0.45622 -0.44001 -0.41283 -0.38972 -0.38004 -0.37238 -0.36998 -0.35477 -0.35250 -0.33763 -0.32204 -0.31008 -0.29665 -0.27596 -0.20744 -0.19316 -0.04860 0.01161 0.07687 0.07752 0.08700 0.09780 0.11244 0.11863 0.12707 0.13242 0.13880 0.15287 0.17001 0.18083 0.18381 0.19210 0.20937 0.21250 0.22044 0.23984 0.25576 0.26024 0.26488 0.28346 0.30536 0.31139 0.32223 0.33771 0.34840 0.36199 0.36795 0.38930 0.39030 0.40602 0.41593 0.43573 0.45091 0.47544 0.49240 0.50367 0.53183 0.54800 0.62593 0.63836 0.70588 0.72350 0.78164 0.79009 0.82202 0.86719 0.89285 0.91354 0.93346 0.96035 0.98683 1.01138 1.02776 1.06515 1.08793 1.11364 1.14653 1.16676 1.19229 1.20933 1.25904 1.32214 1.37550 1.48967 1.67769 22.37392 22.42134 22.50594 22.58847 22.62606 22.65472 22.66733 31.49606 41.55475 0.58056 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10303 0.06395 -0.00381 -0.02834 -0.00225 0.02231 -0.00169 -0.01450 0.01853 0.02243 -0.01184 -0.02863 -0.02070 0.01875 -0.01527 -0.01246 -0.01533 0.02316 -0.03142 -0.01585 -0.00048 0.00124 0.00000 0.00183 -0.00022 0.00006 -0.00067 0.00180 -0.01962 0.00373 -0.00030 0.00327 -0.00567 -0.01683 -0.00385 0.00609 0.01387 -0.00022 -0.00191 0.01488 0.01772 0.02659 0.02023 0.02342 -0.01615 -0.01936 -0.00507 0.00005 0.00441 -0.00803 0.01054 -0.01375 0.00739 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97481 0.85355 1.30841 1.04088 1.02794 0.45075 0.22504 0.37214 1.15922 0.83101 0.82958 0.69354 0.97911 0.96531 1.13895 0.09170 0.07681 0.41720 1.17440 0.81416 0.73536 0.57033 0.90685 0.75470 0.91430 0.06854 0.01693 0.10993 1.17428 0.81424 0.72349 0.64758 0.84411 0.90019 0.91989 0.06956 0.15813 0.20430 1.17423 0.81421 0.72377 0.65469 0.90547 0.86060 0.92212 0.17569 0.09728 0.22094 1.17459 0.81413 0.79387 0.24425 0.86386 0.87291 0.73290 0.08987 0.04934 0.17011 1.17424 0.81434 0.72557 0.69047 0.93110 0.90285 0.87763 0.24618 0.19183 0.14564 1.17442 0.81433 0.77033 0.36979 0.86029 0.94119 0.78444 -0.03347 0.08198 0.22089 1.17434 0.81440 0.74251 0.58822 0.91962 0.92328 0.79728 0.15310 0.18301 0.31001 0.51745 0.24088 0.51443 0.24740 0.51329 0.25896 0.50930 0.23119 0.50802 0.24606 0.50979 0.26489 0.50971 0.24529 0.50950 0.27220 0.50840 0.23305 0.51040 0.27106 0.51350 0.27163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.245234 -0.182426 -0.065496 -0.455770 -0.549003 0.194180 -0.699849 0.015791 -0.605799 0.241666 0.238170 0.227751 0.259510 0.245923 0.225319 0.245001 0.218292 0.258556 0.218544 0.214873 0.00000 3.07949248e-02 -1.67592346e+00 2.65355006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0783 -4.2598 0.6745 4.3135 -51.8783 -59.9615 -55.4437 4.4980 -0.7265 0.8446 3.8829 -4.2003 0.3174 4.4980 -0.7265 0.8446 -6.9020 -9.4055 1.4765 12.3852 2.6310 2.4379 -9.2152 2.0409 4.5498 -3.9693 -780.1102 -654.5545 -157.8741 1.0089 5.9185 23.8608 0.3157 3.2096 -9.3675 -241.2224 -172.3393 -134.6911 -0.4997 -2.7714 -6.2887 0 -402.7896983 8.014E-9 3.921E-5 2.8868334,-3.1228379,0.2360044,3.344136,-0.5401013,0.6279604 C01 [X(C7H11N1O1)] 0.0307949 -1.6759235 0.265355 @ 0.000017614 0.000047476 0.000013294 0.000135721 -0.000106694 0.000041916 0.000018632 0.000073877 -0.000026746 -0.000019575 0.000016071 0.000040264 -0.000012816 -0.000061280 0.000021521 -0.000065550 0.000076692 -0.000046584 0.000021706 0.000028571 0.000001461 -0.000133110 -0.000008988 -0.000017528 0.000053892 0.000013661 -0.000004447 -0.000005855 -0.000020081 -0.000001093 0.000009057 0.000002497 -0.000047626 -0.000023192 -0.000026391 -0.000008240 -0.000012277 0.000015474 0.000004142 0.000010841 0.000004168 0.000016844 -0.000023099 0.000002824 -0.000014006 0.000001114 0.000007992 0.000015299 -0.000012913 -0.000016318 0.000004433 0.000026302 -0.000007462 0.000004549 0.000016327 0.000006956 0.000003789 -0.000002818 -0.000049046 -0.000001240 114.081 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242026 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20290.inp" -scrdir="/scratch/" chk=000242026-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 000242026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000268 0.000063 0.009425 0.003540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.241581e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.6180331905 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.368631 0.000000 3.626825 1.489350 0.000000 3.653844 2.377041 1.559957 0.000000 2.508523 2.374692 2.460065 1.548909 0.000000 1.259616 1.411576 2.421712 2.433895 1.532010 0.000000 4.488559 2.513953 1.546107 2.590881 3.324440 3.379106 0.000000 2.880846 1.405184 2.565163 3.729964 3.726307 2.464040 3.283819 0.000000 4.241732 2.468416 3.064070 4.486623 4.835503 3.744533 3.509648 1.361090 0.000000 4.373453 2.120626 1.106401 2.214550 3.362462 3.241455 2.181004 2.779311 2.871618 0.000000 4.052583 2.883717 2.195833 1.104394 2.186612 2.943682 3.476106 4.102080 4.791568 2.377322 0.000000 4.571873 3.308668 2.212723 1.102458 2.226080 3.369464 2.665721 4.639734 5.276021 2.802228 1.786761 0.000000 2.777863 3.226527 3.397263 2.236323 1.101582 2.171914 4.390248 4.496015 5.658721 4.148833 2.426191 2.832653 0.000000 2.932943 2.993275 2.996531 2.220863 1.106553 2.157937 3.360697 4.286936 5.379126 4.033433 3.080608 2.461727 1.777474 0.000000 4.275342 2.819512 2.196249 2.782435 3.073616 3.269525 1.105129 3.709674 4.194790 3.102739 3.838255 2.732529 4.151378 2.757890 0.000000 4.797255 2.762458 2.202873 3.546502 4.155883 3.845303 1.103390 3.039540 2.942182 2.569084 4.346880 3.749127 5.236404 4.205951 1.786004 0.000000 5.474140 3.463344 2.186869 2.915995 3.959705 4.299216 1.105026 4.252114 4.298712 2.490180 3.682833 2.624145 4.946841 3.973033 1.791160 1.790323 0.000000 2.466561 2.082128 3.482144 4.416759 4.054185 2.572522 4.197885 1.096499 2.149064 3.799786 4.762777 5.381295 4.679241 4.575337 4.426740 3.961078 5.225869 0.000000 4.860372 3.434263 4.154059 5.554342 5.805904 4.585915 4.524674 2.122719 1.092571 3.925647 5.819104 6.364798 6.584471 6.336707 5.160710 3.831137 5.304163 2.471765 0.000000 4.941916 2.806345 2.831524 4.337996 5.014796 4.206888 3.104892 2.166950 1.094650 2.379528 4.624990 4.973204 5.891618 5.543316 3.996508 2.508091 3.664665 3.140192 1.865946 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3,7.3,9.1/rA:20O1NCCCC3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s2;s8;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.0269814 1.6615354 1.0367142 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= 2926 NPrTT= 14757 LenC2= 2863 LenP2D= 10541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.06D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.550326503593 -402.476363217956 0.073963285637 -402.694564419640 -0.218201201684 -402.708794785000 -0.014230365360 -402.782257693499 -0.073462908499 -402.788998829064 -0.006741135565 -402.789596571408 -0.000597742345 -402.789654692097 -0.000058120689 -402.789658287072 -0.000003594974 -402.789729779125 -0.000071492053 -402.789729886609 -0.000000107484 -402.789729860152 0.000000026457 -402.789729896424 -0.000000036272 -402.789729899858 -0.000000003434 -402.789729899892 -0.000000000035 -402.789729899906 -0.000000000014 -402.789729899903 0.000000000004 -402.789729900 17 4.007840151366e+02 -1.847018938991e+03 5.888271607637e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21055280. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21054137. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 2.14D+02 1.23D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 3.27D+01 1.57D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 2.53D-01 8.17D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 5.53D-05 9.89D-04. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 5.57D-09 8.86D-06. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 2.51D-13 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.152 7.340 86.019 -4.271 -3.859 56.084 199.703 37.412 158.758 -16.373 -16.107 89.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.300S 2018-01-18T18:43:48.000+01:00 -18.73970 -14.04273 -10.00103 -9.95770 -9.93907 -9.91629 -9.91429 -9.89930 -9.89193 -0.95371 -0.87801 -0.74821 -0.69328 -0.67220 -0.60876 -0.57251 -0.54720 -0.47636 -0.45623 -0.44001 -0.41283 -0.38972 -0.38005 -0.37238 -0.36998 -0.35477 -0.35251 -0.33763 -0.32204 -0.31008 -0.29665 -0.27597 -0.20744 -0.19316 -0.04860 0.01160 0.07686 0.07752 0.08701 0.09780 0.11244 0.11863 0.12706 0.13241 0.13879 0.15288 0.17001 0.18083 0.18380 0.19210 0.20937 0.21250 0.22043 0.23983 0.25576 0.26024 0.26486 0.28345 0.30535 0.31137 0.32220 0.33769 0.34840 0.36198 0.36793 0.38930 0.39029 0.40601 0.41592 0.43573 0.45091 0.47544 0.49241 0.50366 0.53183 0.54800 0.62592 0.63833 0.70587 0.72349 0.78165 0.79006 0.82201 0.86718 0.89283 0.91355 0.93344 0.96034 0.98683 1.01137 1.02776 1.06515 1.08792 1.11364 1.14652 1.16675 1.19228 1.20933 1.25904 1.32215 1.37550 1.48967 1.67770 22.37391 22.42133 22.50593 22.58846 22.62606 22.65472 22.66732 31.49605 41.55475 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 O N C C C C C C C H H H H H H H H H H H -0.245205 -0.182359 -0.065619 -0.455529 -0.549131 0.194115 -0.699847 0.015721 -0.605773 0.241669 0.238144 0.227734 0.259528 0.245960 0.225326 0.245006 0.218295 0.258542 0.218553 0.214872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.245205 -0.182359 0.176050 0.010349 -0.043643 0.194115 -0.011220 0.274264 -0.172349 0.00000 -7.99370157e-02 1.67006043e+00 -2.90457759e-01 1.11151623e+02 7.33963115e+00 8.60187150e+01 -4.27143815e+00 -3.85871842e+00 5.60842248e+01 -2.4339 0.0004 0.0004 0.0007 9.6090 14.5368 103.5875 148.1803 157.6334 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 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 103.5514 148.1604 157.6325 194.9155 208.1410 227.9407 333.9819 388.1204 428.2325 529.7250 557.3675 608.8425 639.5433 703.0503 727.5350 794.7544 862.1387 888.1606 947.1566 965.1755 1000.9178 1003.9337 1018.5672 1044.8431 1084.6349 1119.1670 1175.3473 1204.3814 1232.0822 1257.1490 1275.7602 1305.3523 1329.4457 1333.3525 1361.5273 1387.2090 1432.7631 1452.7199 1467.7354 1478.5989 1481.7137 1641.8131 1649.7077 2987.1910 3004.8687 3009.9008 3024.4060 3082.8647 3084.7253 3092.6944 3097.5720 3117.1417 3142.8240 3227.0239 3.5662 2.1043 3.8787 2.3648 1.6572 1.2373 2.7223 3.3972 2.9000 2.5887 2.9154 4.5151 3.6793 1.8038 2.4772 1.8200 1.3627 1.9241 1.9141 1.7406 1.1788 2.3046 2.2809 1.6281 1.6021 1.8047 1.4552 1.5962 2.6400 1.8165 1.4445 1.5441 1.4935 1.4610 1.9353 1.2140 1.2640 1.0804 1.0658 1.0853 1.0556 10.5562 4.9949 1.0359 1.0819 1.0651 1.0675 1.0995 1.1002 1.0994 1.1012 1.0604 1.0943 1.1139 0.0225 0.0272 0.0568 0.0529 0.0423 0.0379 0.1789 0.3015 0.3133 0.4280 0.5336 0.9861 0.8867 0.5253 0.7725 0.6773 0.5967 0.8943 1.0117 0.9553 0.6958 1.3685 1.3942 1.0472 1.1105 1.3318 1.1844 1.3642 2.3612 1.6915 1.3851 1.5502 1.5552 1.5303 2.1137 1.3764 1.5288 1.3434 1.3528 1.3980 1.3655 16.7650 8.0093 5.4460 5.7555 5.6852 5.7530 6.1571 6.1682 6.1957 6.2254 6.0708 6.3684 6.8341 1.7018 1.9373 0.0566 3.2185 3.5629 0.9513 2.2890 1.8628 3.4060 2.3715 4.4369 2.0074 12.4936 2.3204 2.5459 10.4195 94.4733 12.2753 1.0946 4.0273 22.2205 3.4451 12.8722 8.8275 2.3123 13.0264 2.3936 9.9696 101.6155 52.5471 25.3698 45.2000 42.5142 21.9447 141.5907 24.1324 22.2885 4.6863 8.0804 8.3954 5.7941 395.1949 88.5904 18.4706 12.3397 14.6710 37.5556 11.3086 33.1718 24.8402 26.6154 3.5190 6.3602 18.9088 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.08 0.21 0.02 0.00 -0.03 0.03 0.02 0.05 0.08 0.00 -0.13 0.02 0.03 -0.11 0.01 0.04 0.05 -0.16 -0.13 0.19 0.02 -0.01 -0.10 0.01 -0.02 -0.16 0.12 0.12 0.16 0.21 -0.08 -0.14 0.03 0.01 -0.25 0.08 -0.01 -0.16 -0.08 0.09 -0.16 -0.28 -0.25 0.07 -0.21 -0.16 0.31 -0.15 -0.10 0.31 0.02 -0.02 -0.13 0.01 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