Gaussian 09 GINC-KIMIK2032 CBGUSER 000210035 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.17689999999988 0 1 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14779.inp" -scrdir="/scratch/" chk=000210035.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 000210035 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 6 7 15 15 27 28 8 9 16 10 11 17 18 19 20 21 22 12 23 13 24 14 25 14 26 15 1.4538 1.4543 1.7845 1.7516 1.2169 1.3926 1.0041 1.009 1.5245 1.5222 1.1196 1.396 1.3957 1.1012 1.0978 1.1001 1.0996 1.1015 1.0969 1.3989 1.0968 1.3991 1.0958 1.3996 1.09 1.3995 1.0911 1.5043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 6 15 15 27 1 1 1 8 8 9 1 1 10 6 6 6 17 17 18 6 6 6 20 20 21 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 4 4 5 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 6 7 6 7 7 27 28 28 8 9 16 9 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 13 15 15 5 14 14 119.616 109.4967 107.6501 107.5013 107.424 104.0651 123.2319 119.8766 116.7184 107.8293 109.8005 110.0997 112.0142 108.2026 108.8728 119.6545 119.821 120.5059 111.9175 111.1826 112.2047 106.9669 107.547 106.7163 110.8599 112.004 112.5701 106.2886 106.6261 108.1471 119.9768 120.1643 119.8531 119.9472 120.3869 119.6593 119.3298 120.2082 120.4612 119.355 120.3452 120.299 120.8721 120.0636 119.0517 120.6477 124.3492 115.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 27 27 28 28 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 11 11 1 1 10 10 7 7 23 23 7 7 24 24 10 10 25 25 11 11 26 26 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 8 9 16 8 9 16 8 9 16 10 11 10 11 10 11 4 14 4 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 15 13 15 12 15 12 15 4 5 4 5 71.0587 -51.2368 -171.0941 -60.3428 177.3617 57.5044 -174.0885 63.6161 -56.2412 19.3005 -159.1398 149.346 -29.0943 -96.8531 84.7066 176.9184 -3.3034 1.8607 -178.3611 57.6531 177.2088 -63.3606 178.5743 -61.87 57.5606 -61.4099 58.1458 177.5764 173.7864 55.2498 -66.8744 54.0125 -64.5242 173.3516 -65.6113 175.8521 53.7279 -179.595 -0.4689 -1.1656 177.9605 179.8085 0.7435 1.3817 -177.6833 0.2856 -179.3843 -178.8433 1.4868 -0.7141 178.9466 178.3578 -1.9815 0.3748 -178.3199 -179.9562 1.3491 -0.1607 178.5471 -179.8215 -1.1138 109.8199 -69.949 -68.8985 111.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6555 LenP2D= 21503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.94D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00331 0.00455 0.00490 0.01011 0.01366 0.01713 0.01782 0.01819 0.02087 0.02098 0.02109 0.02125 0.02132 0.02180 0.02262 0.03255 0.04533 0.04716 0.05476 0.05552 0.05789 0.05839 0.06100 0.08605 0.08845 0.12763 0.13540 0.14823 0.15259 0.15889 0.15968 0.15980 0.15994 0.16000 0.16002 0.16009 0.16046 0.16140 0.16208 0.16716 0.18112 0.18621 0.22004 0.22675 0.23343 0.23740 0.24262 0.25021 0.25108 0.27515 0.28460 0.30144 0.30611 0.32306 0.33532 0.33598 0.33709 0.33789 0.33943 0.34040 0.34155 0.34414 0.34503 0.34700 0.36237 0.41807 0.42583 0.45570 0.45956 0.46080 0.46175 0.46636 0.47996 0.48719 0.59338 0.92742 0.94378 RFO step: Lambda=-3.16604478D-08. 1 2 0.00070263 0.00000034 0.00000035 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.10248 3.09943 3.78767 3.58963 2.39733 2.61808 1.92308 1.92683 2.88600 2.88158 2.08752 2.65213 2.65579 2.08583 2.09056 2.08648 2.09055 2.08761 2.08653 2.66924 2.06990 2.66530 2.06935 2.68257 2.07092 2.68144 2.06828 2.85754 2.12981 1.87881 1.85815 1.86305 1.87155 1.84431 2.14767 2.05312 2.07500 1.83660 1.86939 1.75306 2.03133 1.96093 1.98084 2.05493 2.07081 2.15643 1.93892 1.90473 1.93935 1.89265 1.89707 1.88990 1.90306 1.92694 1.96147 1.88856 1.88304 1.89893 2.05738 2.09244 2.13306 2.05603 2.10290 2.12377 2.10109 2.07100 2.11061 2.10354 2.11745 2.06219 2.09169 2.15094 2.04047 2.12318 2.12105 2.03894 1.44660 -0.72551 -2.79794 -0.86774 -3.03986 1.17090 -2.85629 1.25478 -0.81765 0.29562 -2.79941 2.60154 -0.49349 -1.69899 1.48917 2.99446 -0.14037 -0.01511 3.13326 0.90385 2.98981 -1.21055 2.97008 -1.22715 0.85568 -0.98747 1.09849 -3.10187 3.05556 0.98295 -1.14065 1.00731 -1.06530 3.09428 -1.30930 2.90128 0.77768 -3.10557 0.01012 -0.01302 3.10267 3.11496 0.00628 0.02283 -3.08585 0.00097 -3.10752 -3.11407 0.06063 -0.02068 3.12100 3.08758 -0.05392 0.00039 -3.12687 3.10812 -0.01915 0.00977 3.13793 -3.13191 -0.00376 2.77176 -0.37660 -0.35590 2.77893 -0.00003 0.00000 0.00005 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00028 -0.00015 -0.00007 0.00009 0.00005 0.00006 -0.00003 0.00000 -0.00003 0.00008 0.00004 0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 0.00002 0.00004 -0.00012 -0.00002 -0.00004 0.00000 0.00015 -0.00005 -0.00008 -0.00001 0.00000 0.00005 -0.00015 0.00011 -0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00007 0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00003 -0.00007 0.00004 0.00002 0.00002 -0.00003 0.00001 0.00014 -0.00016 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00012 0.00010 -0.00022 0.00031 0.00016 0.00024 0.00037 0.00022 0.00030 0.00031 0.00016 0.00024 -0.00003 -0.00010 0.00001 -0.00006 0.00004 -0.00003 -0.00117 -0.00116 0.00015 0.00016 -0.00008 -0.00007 -0.00008 0.00003 0.00004 0.00003 0.00010 0.00011 0.00009 0.00009 0.00009 0.00010 -0.00001 -0.00001 0.00001 -0.00008 -0.00008 -0.00006 0.00005 0.00004 0.00012 0.00011 -0.00008 -0.00006 -0.00015 -0.00013 -0.00002 0.00017 0.00000 0.00018 0.00008 0.00001 0.00006 -0.00002 -0.00005 -0.00021 -0.00023 -0.00039 0.00001 0.00016 0.00009 0.00024 -0.00072 -0.00072 -0.00087 -0.00088 -0.00001 0.00000 0.00014 -0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00011 0.00006 0.00002 -0.00009 -0.00007 0.00002 0.00001 0.00004 0.00007 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00009 -0.00003 0.00004 -0.00002 -0.00005 0.00002 -0.00004 -0.00002 0.00006 0.00000 -0.00003 0.00005 -0.00002 0.00008 0.00010 0.00007 0.00009 0.00009 0.00012 -0.00013 -0.00021 0.00009 0.00002 0.00009 0.00010 0.00009 -0.00005 -0.00005 -0.00006 0.00010 0.00011 0.00009 -0.00006 -0.00008 -0.00010 0.00010 0.00007 0.00006 -0.00005 -0.00007 -0.00008 0.00009 0.00002 0.00007 0.00000 -0.00009 -0.00002 -0.00006 0.00000 -0.00001 -0.00005 0.00006 0.00002 -0.00001 0.00008 -0.00008 0.00001 -0.00005 0.00012 -0.00001 0.00016 0.00006 -0.00010 -0.00002 -0.00018 -0.00029 -0.00022 -0.00012 -0.00005 -0.00004 0.00001 0.00042 -0.00033 -0.00008 0.00009 0.00004 0.00005 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 -0.00016 0.00000 -0.00002 -0.00001 0.00019 -0.00016 -0.00002 0.00001 -0.00009 -0.00002 -0.00013 0.00011 0.00003 0.00005 0.00003 0.00005 -0.00008 0.00000 -0.00007 0.00002 0.00005 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00005 -0.00010 0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00018 -0.00019 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00008 0.00009 0.00015 -0.00024 0.00026 0.00019 0.00021 0.00035 0.00028 0.00029 0.00028 0.00021 0.00023 0.00004 0.00000 0.00007 0.00003 0.00013 0.00009 -0.00130 -0.00137 0.00025 0.00017 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00020 0.00021 0.00019 0.00002 0.00000 0.00000 0.00009 0.00007 0.00007 -0.00012 -0.00014 -0.00014 0.00014 0.00006 0.00019 0.00011 -0.00017 -0.00007 -0.00022 -0.00012 -0.00003 0.00011 0.00006 0.00020 0.00008 0.00008 -0.00002 -0.00001 -0.00010 -0.00009 -0.00024 -0.00023 0.00007 0.00006 0.00007 0.00006 -0.00101 -0.00094 -0.00100 -0.00093 3.10244 3.09944 3.78809 3.58930 2.39725 2.61817 1.92312 1.92687 2.88601 2.88159 2.08752 2.65219 2.65583 2.08583 2.09057 2.08649 2.09055 2.08763 2.08655 2.66920 2.06991 2.66531 2.06936 2.68257 2.07093 2.68147 2.06828 2.85755 2.12984 1.87865 1.85815 1.86303 1.87154 1.84450 2.14750 2.05310 2.07501 1.83651 1.86937 1.75293 2.03145 1.96095 1.98088 2.05497 2.07086 2.15635 1.93892 1.90466 1.93937 1.89270 1.89707 1.88991 1.90301 1.92695 1.96148 1.88860 1.88306 1.89891 2.05743 2.09235 2.13310 2.05607 2.10287 2.12375 2.10110 2.07119 2.11042 2.10354 2.11742 2.06223 2.09168 2.15087 2.04055 2.12327 2.12119 2.03870 1.44686 -0.72532 -2.79773 -0.86740 -3.03958 1.17119 -2.85601 1.25499 -0.81742 0.29566 -2.79941 2.60161 -0.49345 -1.69886 1.48925 2.99315 -0.14174 -0.01486 3.13343 0.90386 2.98983 -1.21055 2.97006 -1.22715 0.85566 -0.98727 1.09870 -3.10168 3.05558 0.98295 -1.14065 1.00739 -1.06523 3.09435 -1.30942 2.90114 0.77754 -3.10543 0.01018 -0.01282 3.10278 3.11480 0.00621 0.02261 -3.08597 0.00094 -3.10740 -3.11401 0.06083 -0.02060 3.12108 3.08756 -0.05393 0.00029 -3.12696 3.10789 -0.01937 0.00984 3.13799 -3.13184 -0.00370 2.77075 -0.37753 -0.35690 2.77800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.003826 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.308987e-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 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 6 7 15 15 27 28 8 9 16 10 11 17 18 19 20 21 22 12 23 13 24 14 25 14 26 15 1.6418 1.6401 2.0043 1.8996 1.2686 1.3854 1.0176 1.0196 1.5272 1.5249 1.1047 1.4034 1.4054 1.1038 1.1063 1.1041 1.1063 1.1047 1.1041 1.4125 1.0953 1.4104 1.0951 1.4196 1.0959 1.419 1.0945 1.5121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 6 15 15 27 1 1 1 8 8 9 1 1 10 6 6 6 17 17 18 6 6 6 20 20 21 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 4 4 5 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 6 7 6 7 7 27 28 28 8 9 16 9 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 13 15 15 5 14 14 122.0293 107.6477 106.4642 106.745 107.2318 105.671 123.0523 117.635 118.8889 105.2296 107.1083 100.4427 116.3868 112.3528 113.4936 117.7391 118.6488 123.5542 111.0917 109.1332 111.1164 108.441 108.6943 108.2835 109.0372 110.4054 112.3842 108.2066 107.8903 108.8005 117.879 119.8882 122.2153 117.802 120.4872 121.6829 120.3838 118.6597 120.9289 120.5241 121.3212 118.1547 119.8449 123.2398 116.9105 121.6491 121.5271 116.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 27 27 28 28 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 11 11 1 1 10 10 7 7 23 23 7 7 24 24 10 10 25 25 11 11 26 26 12 12 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453805 0.000000 1.454259 2.513571 0.000000 6.781398 7.474219 7.375596 0.000000 6.766873 7.178739 7.289137 2.268884 0.000000 1.784521 2.651377 2.619208 7.179594 7.675342 0.000000 1.751620 2.593442 2.590092 5.056906 5.055244 2.787827 0.000000 2.678520 3.190853 3.044101 8.691985 9.131056 1.524481 4.130958 0.000000 2.709637 3.038087 3.929066 6.961786 7.570302 1.522243 3.194645 2.526060 0.000000 2.727028 2.920775 3.817695 4.646349 4.432405 3.638783 1.396004 5.001418 3.477571 0.000000 2.729072 3.853924 2.959116 4.450160 4.659525 3.516662 1.395741 4.835061 4.131029 2.423861 0.000000 4.030587 4.306348 4.960721 3.415544 3.133392 4.826562 2.420177 6.269610 4.557049 1.398902 2.803604 0.000000 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0.000000 3.694146 4.039782 4.772314 7.581018 8.412239 2.172171 4.212631 2.742792 1.099573 4.500539 5.003098 5.471173 5.890559 6.084870 7.322913 2.541475 3.774505 2.574988 3.061896 0.000000 2.890682 2.655180 4.221870 7.485249 7.845778 2.187910 3.541567 2.842654 1.101489 3.555447 4.712297 4.727476 5.651290 5.646585 6.975976 3.098429 3.842074 3.243744 2.664193 1.761178 0.000000 3.000044 3.426816 4.271435 5.950704 6.667254 2.191401 2.833579 3.491570 1.096925 2.875168 3.675595 3.725210 4.372625 4.382709 5.613723 2.488694 4.351785 3.786431 3.833455 1.761398 1.780214 0.000000 2.871717 2.523601 4.142105 5.524012 5.188702 3.740443 2.165748 4.939728 3.336378 1.096780 3.417145 2.165023 3.899631 3.410842 4.679044 4.341826 5.520386 5.722225 4.889787 4.361675 3.074151 2.899004 0.000000 2.879017 4.202811 2.607831 5.225405 5.527992 3.531887 2.167033 4.640941 4.476846 3.417682 1.095760 3.899095 2.162320 3.408807 4.664071 3.056647 4.493729 5.334395 5.364491 5.253419 5.152720 4.217819 4.322409 0.000000 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74090 1.22758 0.97481 1.00639 1.14287 0.43306 1.79994 1.80031 1.80054 0.20846 0.20699 0.20824 0.75024 0.75970 0.75541 0.51177 0.19445 0.39482 1.13252 0.85909 0.95272 1.03095 1.22414 1.09289 1.09721 0.45412 0.36925 0.37423 1.13251 0.85910 0.95169 1.03475 1.23128 0.95803 1.22572 0.45994 0.27313 0.46467 1.13245 0.85924 0.97331 0.83643 1.27456 1.02318 1.11081 0.39328 0.36367 0.23692 1.15915 0.83130 0.83102 0.70745 0.98735 1.17844 0.97886 0.21725 0.55129 0.17239 1.17426 0.81404 0.72118 0.64145 0.89587 0.91526 0.84867 0.10637 0.10048 0.10322 1.17424 0.81385 0.74476 0.54488 0.87410 0.93825 0.85708 -0.06788 0.05106 0.19290 1.17418 0.81433 0.72187 0.69241 0.84086 0.95029 0.94003 0.09826 0.22818 0.20985 1.17418 0.81435 0.72157 0.69017 0.93828 0.85827 0.93634 0.21193 0.10806 0.22873 1.17437 0.81399 0.75475 0.52875 0.92722 0.91631 0.77712 -0.00792 0.13782 0.20995 1.17437 0.81400 0.75460 0.52616 0.92223 0.92918 0.76958 0.00745 0.15460 0.18115 1.17436 0.81402 0.75213 0.55268 0.91992 0.92307 0.78681 0.08032 0.16598 0.21322 1.17437 0.81401 0.75358 0.55862 0.91970 0.91899 0.78673 0.08136 0.14347 0.21832 1.17434 0.81394 0.76251 0.39938 0.91031 0.91303 0.79434 -0.07260 -0.17174 0.15344 1.17448 0.81396 0.79253 0.24504 0.91395 0.74458 0.85530 0.14997 0.17519 0.04337 0.50117 0.22821 0.50683 0.22920 0.50966 0.26299 0.50755 0.24538 0.50907 0.25584 0.50566 0.24065 0.51315 0.24143 0.50768 0.20256 0.50872 0.20836 0.51546 0.21824 0.51392 0.22036 0.49824 0.17596 0.49327 0.16887 -1.9876 -1.4377 0.9498 2.6305 -91.1843 -96.2785 -103.8686 -4.7567 30.7888 4.3950 5.9262 0.8320 -6.7581 -4.7567 30.7888 4.3950 -104.5399 38.9021 -10.6503 -41.7590 5.6729 -38.0061 -22.2473 19.9243 6.1092 -11.9891 -4113.9538 -583.5743 -576.7185 -60.9005 496.1789 -83.7424 48.4277 126.5307 18.5078 -904.8801 -932.9100 -199.0729 41.4517 27.5426 -25.1103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641760 0.000000 1.640145 2.870826 0.000000 6.908139 7.763788 7.380042 0.000000 6.972767 7.343824 7.745088 2.318024 0.000000 2.004349 2.950932 2.932881 7.595461 7.921332 0.000000 1.899550 2.841020 2.853813 5.043163 5.113203 3.111678 0.000000 2.820989 3.532245 3.150995 8.988305 9.365190 1.527208 4.382586 0.000000 2.853220 3.141057 4.207549 7.748554 7.780819 1.524865 3.550994 2.593750 0.000000 2.838948 3.064129 4.070409 4.868512 4.351906 3.931174 1.403445 5.284140 3.838315 0.000000 2.853633 4.109967 3.151330 4.255354 4.901946 3.815615 1.405386 5.004366 4.511715 2.474901 0.000000 4.155983 4.456734 5.204856 3.700951 2.950891 5.135114 2.412207 6.556391 4.981378 1.412499 2.841827 0.000000 4.163870 5.225146 4.528040 2.853922 3.712208 5.041270 2.411107 6.329200 5.505647 2.840155 1.410419 2.456297 0.000000 4.685724 5.371959 5.396051 2.429434 2.469131 5.603651 2.786799 7.008828 5.713370 2.457360 2.456758 1.419553 1.418955 0.000000 6.196297 6.847547 6.839646 1.268612 1.385427 7.039658 4.297347 8.465031 7.076639 3.865827 3.810708 2.579723 2.498451 1.512144 0.000000 2.457711 3.759086 3.079835 6.980712 7.604137 1.104668 3.032010 2.199059 2.211001 4.022245 3.339267 5.025820 4.494123 5.226737 6.585993 0.000000 2.888559 3.827983 2.602891 9.038606 9.552242 2.182638 4.490964 1.103772 3.531238 5.585243 4.902551 6.828749 6.282593 7.130686 8.583320 2.538132 0.000000 3.829793 4.553402 4.139106 9.528114 10.033393 2.159569 5.210552 1.106276 2.930584 6.086746 5.726001 7.288534 6.985447 7.685763 9.088632 2.549575 1.792953 0.000000 3.067009 3.240709 3.532923 9.639612 9.783896 2.183210 4.803913 1.104118 2.802791 5.526395 5.639404 6.882524 6.968297 7.513111 9.000292 3.115613 1.794051 1.791456 0.000000 3.857790 4.174739 5.057454 8.436183 8.582334 2.156276 4.555310 2.830777 1.106270 4.850490 5.379801 5.894325 6.325171 6.559418 7.850420 2.642509 3.867285 2.735877 3.077983 0.000000 2.964830 2.652565 4.398252 8.350547 8.112409 2.172620 3.898339 2.876384 1.104716 3.984982 5.065916 5.229851 6.081890 6.159868 7.550645 3.108126 3.824770 3.363890 2.646615 1.791065 0.000000 3.083352 3.412198 4.554695 6.861335 6.827766 2.196971 3.140013 3.548262 1.104143 3.169631 4.082452 4.131659 4.853975 4.884075 6.168506 2.507255 4.366698 3.899728 3.843465 1.787018 1.796030 0.000000 2.926355 2.563056 4.359315 5.850213 5.050206 3.967716 2.168293 5.220142 3.600824 1.095345 3.453658 2.201031 3.934757 3.463431 4.775528 4.334117 5.650821 6.044958 5.251191 4.629960 3.457685 3.026879 0.000000 2.961388 4.447208 2.721983 4.935411 5.860412 3.782094 2.176199 4.728591 4.793027 3.457129 1.095055 3.935915 2.193356 3.458453 4.691035 3.177669 4.417639 5.409710 5.472203 5.578470 5.408419 4.571476 4.339721 0.000000 5.002409 5.023404 6.163461 4.049064 2.686224 5.919489 3.402771 7.348049 5.531873 2.163541 3.937401 1.095883 3.455671 2.194363 2.830442 5.901405 7.712243 8.061856 7.579734 6.401798 5.663415 4.616973 2.522913 5.031544 0.000000 5.042427 6.220808 5.160309 2.503042 3.979461 5.811670 3.418525 7.026299 6.384046 3.934159 2.189086 3.435519 1.094485 2.162622 2.647698 5.123782 6.880960 7.613882 7.755484 7.127874 7.040822 5.755992 5.029001 2.555011 4.345367 0.000000 6.733507 6.885956 7.599866 3.241616 1.017649 7.803771 4.966513 9.224331 7.581637 4.010046 5.012561 2.673015 4.018961 2.673596 2.119652 7.627634 9.449707 9.952532 9.533357 8.438002 7.778558 6.654171 4.539696 6.031522 2.151290 4.497767 0.000000 7.975081 8.363138 8.708759 2.530249 1.019633 8.881948 6.103783 10.335150 8.726501 5.366473 5.803957 3.960959 4.534793 3.395583 2.066281 8.519023 10.515818 10.975309 10.778402 9.489594 9.082821 7.748288 6.051401 6.714452 3.632056 4.622891 1.754379 0.000000 1.2583922 0.2396354 0.2333484 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6480 LenP2D= 20987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.37D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1065.62317861329 -1065.45474662525 0.168431988041 -1065.96908165743 -0.514335032180 -1065.88325094554 0.085830711893 -1066.14865584223 -0.265404896692 -1066.21185993755 -0.063204095321 -1066.21544234488 -0.003582407332 -1066.21753512748 -0.002092782598 -1066.21759214303 -0.000057015546 -1066.21759951608 -0.000007373058 -1066.21760146749 -0.000001951407 -1066.21744651261 0.000154954880 -1066.21744663769 -0.000000125078 -1066.21744661363 0.000000024056 -1066.21744678566 -0.000000172025 -1066.21744679698 -0.000000011322 -1066.21744679764 -0.000000000658 -1066.21744679770 -0.000000000062 -1066.21744679774 -0.000000000045 -1066.21744679774 0.000000000002 -1066.21744680 20 1.063864617903e+03 -4.788902701663e+03 1.517080951817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81992510e-01 -5.65626950e-01 3.73684505e-01 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054489395 -0.021636056 0.099342313 0.050242700 -0.130390517 -0.121139762 0.035077691 0.179025750 -0.035319742 -0.021387995 -0.000765078 0.067443940 0.006259189 -0.000228042 0.000298290 0.025208389 -0.013132258 0.059334678 -0.049791992 -0.007538390 0.009425951 0.012419261 0.005574967 -0.003899530 -0.001357933 -0.011620913 0.003462461 0.006285702 -0.014990225 -0.006286418 0.004438314 0.015395347 0.005568189 0.000252919 -0.004068342 -0.004044042 0.001269787 0.005817803 0.003557713 -0.013542220 -0.000582645 0.000375111 0.007831422 -0.000128776 -0.058632364 -0.002513971 -0.001331373 -0.013155283 -0.001037640 0.002201077 -0.001219977 -0.001479982 -0.001452922 0.005173510 -0.000902327 -0.002599202 -0.003247860 0.002346384 0.002391307 0.003213704 0.000863235 0.000438165 -0.003617711 -0.005010859 -0.000421054 0.000367281 0.001501603 0.001659280 0.000265833 0.001657907 -0.000371117 -0.000994542 -0.001531882 -0.002605371 -0.000875853 -0.001377991 0.001473663 0.000801091 0.008464662 0.001558271 -0.011912063 -0.009694981 -0.001673350 0.005715080 0.179025750 0.034400868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.30080191759 -1066.30081518179 -0.000013264199 -1066.30081416743 0.000001014353 -1066.30081531618 -0.000001148743 -1066.30081532174 -0.000000005566 -1066.30081533840 -0.000000016659 -1066.30081534061 -0.000000002212 -1066.30081534072 -0.000000000102 -1066.30081534073 -0.000000000014 -1066.30081534073 -0.000000000003 -1066.30081534 10 1.062011717334e+03 -4.693704411772e+03 1.471055019019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.276892 -18.755925 -18.755333 -18.748530 -14.039299 -10.024125 -9.968473 -9.966908 -9.951132 -9.947804 -9.946228 -9.944979 -9.938262 -9.914313 -9.908272 -7.869680 -5.889745 -5.887920 -5.886040 -0.961376 -0.955142 -0.866448 -0.845324 -0.817666 -0.755968 -0.729995 -0.714079 -0.650391 -0.646692 -0.594972 -0.587145 -0.551434 -0.536322 -0.522040 -0.487865 -0.464438 -0.444730 -0.433323 -0.432037 -0.420453 -0.410572 -0.397934 -0.388926 -0.377517 -0.377035 -0.364120 -0.363671 -0.354267 -0.345256 -0.336201 -0.333893 -0.329524 -0.265749 -0.263210 -0.245936 -0.242278 -0.232751 -0.230555 -0.224312 -0.219891 -0.102821 -0.074999 -0.072210 -0.031396 -0.012761 0.004673 0.011714 0.039895 0.074500 0.076760 0.084316 0.091930 0.096486 0.100194 0.127256 0.134284 0.139091 0.142070 0.148583 0.164830 0.167914 0.172503 0.176469 0.184327 0.193264 0.200058 0.209438 0.232775 0.242722 0.244404 0.253214 0.265998 0.275056 0.281421 0.300386 0.308934 0.313917 0.314491 0.320783 0.323541 0.339092 0.343197 0.356797 0.365702 0.373914 0.377374 0.388975 0.392589 0.403199 0.412904 0.416036 0.437956 0.441417 0.442442 0.485477 0.491910 0.501054 0.501320 0.518407 0.552963 0.588614 0.592190 0.595730 0.607223 0.638816 0.659831 0.674541 0.702028 0.716084 0.734189 0.759794 0.768267 0.786458 0.794117 0.804912 0.817793 0.830116 0.862329 0.873711 0.891699 0.919829 0.932748 0.937255 0.958164 0.979207 0.988419 1.019388 1.025962 1.036511 1.055033 1.069830 1.079791 1.085419 1.121811 1.141690 1.165005 1.207100 1.231156 1.248147 1.293303 1.365839 1.410711 1.442392 1.513651 1.669112 5.091316 5.168248 5.188984 7.412915 22.244948 22.462307 22.473069 22.541843 22.544329 22.604984 22.616817 22.625554 22.691951 22.750379 31.431171 41.431050 41.447547 41.541499 191.659901 121.097817 29.119535 29.119574 29.117691 22.045922 15.957833 15.958095 15.953408 15.954392 15.954764 15.954290 15.954469 15.954360 15.956421 15.956309 18.404830 17.466846 17.472421 17.475613 2.477851 2.574562 2.838656 2.125479 1.558367 1.543736 1.714955 1.635456 2.041198 1.578385 1.878754 1.485694 1.612211 1.605162 1.326470 1.451767 1.491217 1.484198 1.665414 1.129462 1.477470 1.201403 1.604164 1.351231 1.962199 1.922222 1.284729 1.254301 1.763549 1.417971 1.507241 1.237972 1.193265 1.279945 1.211859 2.013760 2.157709 2.260447 2.320600 2.125993 2.364244 1.702254 2.222956 2.201512 2.329400 2.640974 2.448696 2.662019 1.457029 1.307323 1.555670 1.224896 1.179684 1.276722 1.216693 1.244257 1.180701 1.210417 1.345202 1.657698 1.264145 1.677022 0.951805 1.283515 1.052519 1.161997 1.289219 1.606646 1.286013 1.392084 1.349762 1.508999 1.561361 1.416066 1.462266 1.468005 1.538857 1.622650 1.725843 1.706224 1.511695 1.603994 1.748674 1.725105 1.721476 2.306084 1.993363 2.072188 1.870652 1.757717 1.879533 1.843384 2.146673 2.475717 2.505397 1.773723 2.634009 2.375721 2.321166 2.426446 2.132954 2.909594 3.242805 2.455005 2.423895 2.135316 2.355458 2.300208 2.624754 2.573920 2.390018 2.737053 2.686708 2.815654 2.747869 2.626316 2.836083 2.556836 2.599241 2.675202 2.901916 3.011398 3.038672 3.077966 3.100707 2.974636 2.988340 2.962505 3.090027 2.879475 2.931738 2.791820 2.655625 2.731092 2.650043 2.706483 2.662636 2.669423 2.637929 2.853788 3.394185 3.082109 4.419038 3.160672 4.667997 5.128222 13.875311 13.872716 13.823232 29.765042 57.410419 57.412833 57.409760 57.402078 57.407909 57.393932 57.381959 57.386696 57.397451 57.383660 80.074515 105.856655 105.853965 105.844989 495.408236 1.062011717334D+03 PT2308.600S 2017-11-11T12:46:21.000+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 21 22 23 24 25 26 27 28 S O O O N C C C C C C C C C C H H H H H H H H H H H H H 1.083530 -0.587103 -0.590829 -0.203842 -0.614509 -0.320813 -0.123238 -0.670266 -0.681888 -0.232359 -0.233297 -0.382511 -0.369132 0.323051 0.091640 0.270616 0.263974 0.227345 0.247068 0.235091 0.253690 0.245421 0.289759 0.282922 0.266302 0.265718 0.325799 0.337861 0.00000 -10.02412 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.27689 -18.75592 -18.75533 -18.74853 -14.03930 -10.02412 -9.96847 -9.96691 -9.95113 -9.94780 -9.94623 -9.94498 -9.93826 -9.91431 -9.90827 -7.86968 -5.88974 -5.88792 -5.88604 -0.96138 -0.95514 -0.86645 -0.84532 -0.81767 -0.75597 -0.73000 -0.71408 -0.65039 -0.64669 -0.59497 -0.58715 -0.55143 -0.53632 -0.52204 -0.48786 -0.46444 -0.44473 -0.43332 -0.43204 -0.42045 -0.41057 -0.39793 -0.38893 -0.37752 -0.37703 -0.36412 -0.36367 -0.35427 -0.34526 -0.33620 -0.33389 -0.32952 -0.26575 -0.26321 -0.24594 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22735 0.97811 1.00511 1.12945 0.63213 1.79713 1.79609 1.79805 0.20990 0.20812 0.20947 0.69402 0.69999 0.70806 0.53576 0.27931 0.46654 1.13286 0.85893 0.97684 1.01937 1.22092 0.99866 1.04029 0.50465 0.39634 0.40958 1.13287 0.85893 0.97718 1.02197 1.21920 0.81648 1.22236 0.50129 0.29445 0.51128 1.13253 0.85919 0.97376 0.86128 1.26620 1.05841 1.04871 0.41282 0.33827 0.31301 1.15913 0.83130 0.82557 0.73093 0.99120 1.09221 1.05731 0.23819 0.38651 0.31714 1.17454 0.81398 0.73258 0.66890 0.87995 0.89920 0.75522 0.11166 0.07893 0.14527 1.17448 0.81389 0.74967 0.58181 0.79909 0.92411 0.83786 -0.02621 0.01766 0.18977 1.17421 0.81436 0.72380 0.69679 0.84365 0.94794 0.93238 0.09983 0.21986 0.20117 1.17421 0.81438 0.72404 0.69069 0.93501 0.84807 0.94037 0.21300 0.09722 0.22019 1.17438 0.81402 0.75454 0.54664 0.91840 0.90783 0.78804 0.00283 0.14664 0.20938 1.17438 0.81403 0.75426 0.54980 0.92171 0.91463 0.77804 0.01550 0.14429 0.18980 1.17439 0.81402 0.75122 0.56417 0.91552 0.90823 0.78620 0.08399 0.13178 0.21317 1.17441 0.81400 0.75635 0.57464 0.91697 0.91194 0.77386 0.06775 0.15551 0.20113 1.17439 0.81397 0.75959 0.44783 0.89745 0.89862 0.79929 -0.05740 -0.18761 0.13987 1.17455 0.81405 0.79295 0.23252 0.90231 0.78540 0.79374 0.13549 0.11926 0.09657 0.51066 0.22250 0.50310 0.22601 0.50471 0.27161 0.50589 0.25219 0.50434 0.26582 0.50207 0.23542 0.50962 0.25465 0.50541 0.19936 0.50694 0.20582 0.51547 0.25343 0.50742 0.20543 0.49298 0.18345 0.48672 0.17052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.884372 -0.558449 -0.556001 -0.264158 -0.629493 -0.260244 -0.062114 -0.653986 -0.657184 -0.262705 -0.256446 -0.342689 -0.346551 0.314007 0.153160 0.266844 0.270886 0.223683 0.241926 0.229847 0.262508 0.235735 0.295233 0.287244 0.231101 0.287147 0.323570 0.342757 0.00000 -6.31779246e-01 -1.67557236e+00 8.31533030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6058 -4.2589 2.1135 5.0183 -92.9324 -96.1775 -103.0202 6.9194 29.2425 2.7281 4.4443 1.1992 -5.6435 6.9194 29.2425 2.7281 -83.0457 13.3603 10.1970 -45.5091 -69.9967 -15.6790 -23.8835 4.4359 4.8298 -7.6643 -4504.7899 -684.1870 -565.8774 297.4318 422.7116 4.4467 16.5913 54.0150 -25.4299 -959.0776 -978.0744 -205.1507 -2.6222 42.1655 35.0052 0 -1066.3008153 5.553E-9 2.226E-5 3.3042242,0.8915948,-4.195819,5.1444143,21.7410837,2.028261 C01 [X(C10H13N1O3S1)] -0.6317792 -1.6755724 0.831533 @ -0.000100638 0.000007298 -0.000049279 0.000000716 0.000005140 0.000027606 0.000000928 -0.000009035 -0.000008130 0.000003537 -0.000003125 -0.000015652 0.000008150 -0.000029113 0.000009299 0.000026419 -0.000025995 0.000054159 0.000110290 0.000007563 -0.000029531 0.000015967 0.000018878 -0.000012344 -0.000000874 -0.000011982 0.000005175 -0.000035915 -0.000013749 0.000013753 -0.000022451 0.000004532 0.000006450 0.000021549 -0.000004162 -0.000006269 0.000016730 0.000014901 -0.000004630 -0.000019460 -0.000025916 -0.000010107 -0.000007094 0.000035016 0.000030890 -0.000000769 0.000009401 -0.000013609 -0.000000197 0.000000926 -0.000010267 -0.000003588 0.000000196 -0.000000327 0.000000281 -0.000002603 -0.000005895 0.000000907 0.000012649 0.000008212 -0.000000977 -0.000001204 0.000002805 -0.000004364 0.000002746 0.000005589 0.000004332 -0.000002036 0.000005509 0.000003937 -0.000000372 -0.000009802 -0.000012709 -0.000002565 0.000013973 0.000000426 0.000004374 -0.000007915 0.000008414 0.000003878 -0.000009088 -0.000013547 0.000004359 0.000009423 214.17689999999988 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210035 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15502.inp" -scrdir="/scratch/" chk=000210035-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 000210035 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000055 0.067515 0.019131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.256781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.3368848368 184 424 184 60 60 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641760 0.000000 1.640146 2.870827 0.000000 6.908138 7.763788 7.380041 0.000000 6.972767 7.343824 7.745088 2.318024 0.000000 2.004348 2.950931 2.932881 7.595460 7.921331 0.000000 1.899550 2.841020 2.853813 5.043163 5.113203 3.111678 0.000000 2.820988 3.532245 3.150995 8.988304 9.365189 1.527208 4.382586 0.000000 2.853219 3.141057 4.207549 7.748553 7.780819 1.524864 3.550994 2.593749 0.000000 2.838948 3.064129 4.070408 4.868512 4.351906 3.931173 1.403445 5.284139 3.838315 0.000000 2.853633 4.109967 3.151330 4.255353 4.901946 3.815615 1.405386 5.004366 4.511715 2.474901 0.000000 4.155983 4.456734 5.204855 3.700951 2.950891 5.135114 2.412206 6.556390 4.981377 1.412499 2.841826 0.000000 4.163870 5.225147 4.528040 2.853921 3.712208 5.041270 2.411108 6.329200 5.505647 2.840155 1.410419 2.456296 0.000000 4.685723 5.371959 5.396051 2.429434 2.469132 5.603650 2.786798 7.008827 5.713369 2.457360 2.456757 1.419553 1.418954 0.000000 6.196297 6.847547 6.839646 1.268613 1.385427 7.039658 4.297347 8.465031 7.076639 3.865827 3.810708 2.579722 2.498451 1.512145 0.000000 2.457711 3.759087 3.079836 6.980711 7.604136 1.104669 3.032010 2.199059 2.211000 4.022245 3.339267 5.025820 4.494123 5.226736 6.585993 0.000000 2.888559 3.827984 2.602891 9.038606 9.552242 2.182638 4.490964 1.103772 3.531238 5.585243 4.902551 6.828749 6.282593 7.130686 8.583321 2.538132 0.000000 3.829792 4.553403 4.139106 9.528113 10.033393 2.159570 5.210552 1.106276 2.930584 6.086745 5.726001 7.288533 6.985447 7.685762 9.088632 2.549575 1.792953 0.000000 3.067009 3.240709 3.532924 9.639612 9.783896 2.183210 4.803913 1.104118 2.802791 5.526395 5.639405 6.882524 6.968298 7.513111 9.000292 3.115613 1.794051 1.791456 0.000000 3.857790 4.174739 5.057454 8.436182 8.582333 2.156276 4.555310 2.830776 1.106270 4.850490 5.379800 5.894324 6.325171 6.559417 7.850420 2.642508 3.867284 2.735877 3.077983 0.000000 2.964830 2.652565 4.398252 8.350547 8.112408 2.172619 3.898339 2.876383 1.104716 3.984982 5.065916 5.229851 6.081890 6.159868 7.550645 3.108126 3.824770 3.363890 2.646614 1.791065 0.000000 3.083351 3.412198 4.554695 6.861334 6.827766 2.196970 3.140013 3.548262 1.104143 3.169631 4.082452 4.131658 4.853975 4.884075 6.168506 2.507254 4.366698 3.899728 3.843465 1.787018 1.796030 0.000000 2.926356 2.563057 4.359316 5.850213 5.050206 3.967716 2.168293 5.220142 3.600824 1.095344 3.453658 2.201031 3.934757 3.463430 4.775528 4.334117 5.650822 6.044958 5.251192 4.629960 3.457685 3.026879 0.000000 2.961387 4.447208 2.721982 4.935411 5.860412 3.782094 2.176199 4.728591 4.793027 3.457128 1.095056 3.935914 2.193357 3.458453 4.691035 3.177669 4.417639 5.409709 5.472203 5.578470 5.408419 4.571476 4.339721 0.000000 5.002409 5.023405 6.163462 4.049064 2.686223 5.919488 3.402771 7.348049 5.531873 2.163542 3.937401 1.095884 3.455670 2.194364 2.830441 5.901406 7.712244 8.061856 7.579735 6.401798 5.663416 4.616974 2.522913 5.031544 0.000000 5.042427 6.220808 5.160310 2.503041 3.979461 5.811670 3.418525 7.026299 6.384045 3.934160 2.189086 3.435519 1.094486 2.162621 2.647698 5.123782 6.880961 7.613882 7.755485 7.127873 7.040823 5.755992 5.029001 2.555012 4.345367 0.000000 6.733507 6.885956 7.599866 3.241616 1.017649 7.803770 4.966513 9.224331 7.581637 4.010046 5.012561 2.673015 4.018960 2.673596 2.119651 7.627634 9.449708 9.952532 9.533358 8.438002 7.778558 6.654171 4.539696 6.031522 2.151289 4.497767 0.000000 7.975080 8.363138 8.708759 2.530248 1.019633 8.881947 6.103782 10.335149 8.726501 5.366473 5.803956 3.960959 4.534792 3.395583 2.066280 8.519023 10.515817 10.975308 10.778402 9.489593 9.082820 7.748288 6.051400 6.714451 3.632056 4.622890 1.754379 0.000000 C10H13NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:8,9,12,13,10,11,6,14,7,15,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s10;s11;s12s13;s4s5s14;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2583922 0.2396355 0.2333484 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= 7260 NPrTT= 36399 LenC2= 6480 LenP2D= 20987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.37D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1065.65773762966 -1065.69015672590 -0.032419096244 -1065.56325175746 0.126904968442 -1065.30156866706 0.261683090405 -1065.30144230180 0.000126365256 -1060.36551726442 4.935925037378 -1065.55068260496 -5.185165340533 -1066.03419090594 -0.483508300980 -1066.22906689071 -0.194875984773 -1066.26293627670 -0.033869385987 -1066.28937411915 -0.026437842457 -1066.30015667720 -0.010782558048 -1066.30063758372 -0.000480906520 -1066.30080040076 -0.000162817042 -1066.30081632074 -0.000015919981 -1066.30081699242 -0.000000671682 -1066.30081703408 -0.000000041652 -1066.30081703775 -0.000000003676 -1066.30081703861 -0.000000000859 -1066.30081703868 -0.000000000069 -1066.30081703868 0.000000000004 -1066.30081704 21 1.062011621433e+03 -4.693704283340e+03 1.471054960031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 3.52D+02 9.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 2.26D+02 4.14D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 6.37D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 2.14D-04 2.71D-03. 61 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 3.49D-08 1.99D-05. 6 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 3.33D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.37D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.674 3.434 141.522 0.371 9.580 102.719 336.681 -0.002 362.887 -20.180 44.900 205.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1409.700S 2017-11-11T12:52:21.000+01:00 -88.27690 -18.75594 -18.75534 -18.74853 -14.03929 -10.02412 -9.96848 -9.96691 -9.95113 -9.94780 -9.94623 -9.94497 -9.93826 -9.91431 -9.90827 -7.86969 -5.88975 -5.88793 -5.88605 -0.96138 -0.95515 -0.86645 -0.84532 -0.81767 -0.75597 -0.72999 -0.71408 -0.65039 -0.64669 -0.59497 -0.58714 -0.55143 -0.53632 -0.52204 -0.48786 -0.46444 -0.44473 -0.43333 -0.43204 -0.42045 -0.41057 -0.39794 -0.38893 -0.37752 -0.37704 -0.36412 -0.36367 -0.35427 -0.34526 -0.33620 -0.33389 -0.32952 -0.26575 -0.26321 -0.24593 -0.24229 -0.23276 -0.23057 -0.22431 -0.21989 -0.10282 -0.07500 -0.07221 -0.03140 -0.01277 0.00467 0.01169 0.03990 0.07450 0.07675 0.08432 0.09193 0.09648 0.10019 0.12725 0.13428 0.13909 0.14207 0.14858 0.16483 0.16791 0.17250 0.17647 0.18433 0.19326 0.20005 0.20943 0.23279 0.24270 0.24440 0.25321 0.26599 0.27505 0.28141 0.30039 0.30895 0.31391 0.31450 0.32077 0.32354 0.33909 0.34320 0.35680 0.36574 0.37391 0.37738 0.38897 0.39259 0.40319 0.41290 0.41603 0.43795 0.44141 0.44244 0.48546 0.49190 0.50105 0.50132 0.51840 0.55296 0.58860 0.59219 0.59574 0.60720 0.63882 0.65982 0.67453 0.70203 0.71607 0.73418 0.75978 0.76827 0.78647 0.79409 0.80485 0.81779 0.83013 0.86233 0.87370 0.89170 0.91983 0.93275 0.93725 0.95816 0.97920 0.98842 1.01939 1.02598 1.03648 1.05503 1.06983 1.07979 1.08541 1.12181 1.14169 1.16502 1.20711 1.23116 1.24814 1.29330 1.36585 1.41070 1.44239 1.51363 1.66913 5.09131 5.16823 5.18897 7.41290 22.24495 22.46231 22.47307 22.54184 22.54433 22.60498 22.61682 22.62555 22.69195 22.75038 31.43118 41.43104 41.44754 41.54150 191.65989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.884173 -0.558409 -0.555960 -0.264145 -0.629418 -0.260164 -0.061954 -0.653988 -0.657187 -0.262890 -0.256361 -0.342694 -0.346606 0.314104 0.153063 0.266844 0.270885 0.223668 0.241931 0.229823 0.262503 0.235742 0.295294 0.287232 0.231075 0.287155 0.323540 0.342745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O N C C C C C C C C C C 0.884173 -0.558409 -0.555960 -0.264145 0.036867 0.006680 -0.061954 0.082496 0.070880 0.032404 0.030871 -0.111619 -0.059452 0.314104 0.153063 0.00000 -6.18203327e-01 -1.43593283e+00 1.20557188e+00 2.15673842e+02 3.43362748e+00 1.41522313e+02 3.70712369e-01 9.58025088e+00 1.02719070e+02 -12.7556 -3.4219 -0.0020 0.0016 0.0020 1.8050 28.7799 35.8365 43.1785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6283 35.6075 43.0552 58.4579 104.7346 107.5055 178.2676 194.9345 196.3756 202.7758 214.5795 237.1341 262.4248 282.9711 335.3198 357.6918 380.6275 405.4445 416.0724 438.5166 478.5134 488.7174 510.5553 527.0370 593.5566 607.0988 618.8548 694.3689 741.7380 758.7723 789.2841 854.0491 870.7367 872.5097 909.7513 934.0590 944.1848 975.3732 995.1467 998.1872 1039.7885 1049.2943 1051.7220 1112.4648 1119.1195 1136.9957 1166.2084 1182.7526 1225.8008 1291.7938 1309.5020 1351.1387 1382.9990 1384.2133 1388.1579 1398.0352 1453.9337 1467.3755 1469.0567 1470.7930 1487.3258 1571.9424 1592.9323 1597.1011 1637.5314 2982.7076 2986.5391 3047.0147 3075.4356 3081.8017 3094.5788 3102.6845 3134.5764 3150.2722 3157.0447 3170.9447 3525.8838 3677.5257 4.0385 3.0920 4.7597 4.1521 5.3437 7.7529 2.9175 5.3338 1.2840 3.8435 2.8217 1.5706 4.7760 4.6013 5.8046 2.7989 6.0764 2.8728 3.9599 3.5204 3.1671 1.2577 4.9966 4.2413 1.3177 4.3790 6.8515 3.5691 4.8121 3.6549 13.3371 1.3645 2.6881 1.5226 6.4420 1.2012 1.3717 1.3692 2.3088 2.0745 1.3795 1.9250 2.6274 1.9165 1.7934 2.2060 1.8367 1.1332 1.2862 1.2532 1.5692 3.8545 1.2156 3.9983 5.6550 1.1921 1.0434 1.0646 1.0687 2.1883 1.0533 3.6877 5.2579 2.9182 2.2498 1.0357 1.0361 1.0874 1.0982 1.0982 1.1006 1.1004 1.0883 1.0891 1.0960 1.0965 1.0451 1.1040 0.0020 0.0023 0.0052 0.0084 0.0345 0.0528 0.0546 0.1194 0.0292 0.0931 0.0765 0.0520 0.1938 0.2171 0.3845 0.2110 0.5187 0.2782 0.4039 0.3989 0.4273 0.1770 0.7674 0.6941 0.2735 0.9509 1.5460 1.0139 1.5599 1.2398 4.8953 0.5864 1.2008 0.6829 3.1413 0.6175 0.7205 0.7675 1.3471 1.2179 0.8787 1.2487 1.7123 1.3975 1.3234 1.6803 1.4718 0.9340 1.1387 1.2322 1.5854 4.1459 1.3698 4.5137 6.4204 1.3728 1.2995 1.3506 1.3589 2.7890 1.3728 5.3689 7.8606 4.3855 3.5545 5.4290 5.4447 5.9484 6.1199 6.1451 6.2101 6.2415 6.3002 6.3682 6.4360 6.4959 7.6549 8.7972 8.6674 3.2140 3.6439 5.0253 1.9850 4.3252 2.0703 0.9856 1.8100 1.9336 13.5626 9.9517 6.8599 13.3385 2.8867 9.1049 15.7801 1.0993 2.1072 10.0747 16.4050 81.3067 23.8005 121.8794 77.5115 54.8446 0.4454 64.3238 14.9899 21.6524 70.1251 10.9369 1.7310 26.3581 65.2072 15.8450 1.8210 0.4092 7.2653 4.9594 30.9463 1.4280 43.1552 2.2711 12.3957 0.3768 37.8981 0.1830 22.9679 1.3673 0.3614 227.8189 34.6029 30.7362 20.9598 25.2767 9.9239 17.5987 3.1563 1.0226 19.3304 88.1797 42.6318 28.1651 246.8467 11.2510 21.9461 5.1091 10.4058 9.0716 11.8850 13.8385 9.1614 1.6136 8.8735 0.1119 48.0853 32.7771 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 -0.01 -0.06 0.07 0.00 -0.05 -0.09 0.02 -0.14 0.19 -0.01 0.10 -0.21 0.02 0.09 -0.01 0.00 0.00 0.01 0.05 -0.05 -0.10 -0.08 0.16 0.14 -0.01 0.01 -0.08 0.01 -0.02 0.10 -0.01 0.01 -0.09 0.01 -0.02 0.10 0.00 0.00 0.00 0.00 -0.02 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