Gaussian 09 GINC-KIMIK2025 CBGUSER 000228462 EM64L-G09RevD.01 6-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 220.09539999999987 0 1 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-855.inp" -scrdir="/scratch/" chk=000228462.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 000228462 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 9 14 12 15 25 15 16 26 16 8 11 12 9 18 10 17 13 19 15 20 21 13 22 16 23 24 1.4452 1.429 1.2138 1.3747 0.9955 1.2064 1.3716 0.9956 1.2104 1.4225 1.4772 1.4302 1.4935 1.0415 1.5127 1.125 1.3344 1.0898 1.5189 1.1183 1.1279 1.4869 1.0926 1.5124 1.112 1.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 16 8 8 11 7 7 9 1 1 1 8 8 10 9 9 13 7 7 7 15 15 20 2 2 7 10 10 12 1 1 1 16 16 23 3 3 4 5 5 6 1 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 25 26 11 12 12 9 18 18 8 10 17 10 17 17 13 19 19 15 20 21 20 21 21 7 13 13 12 22 22 16 23 24 23 24 24 4 11 11 6 14 14 116.4465 113.1671 113.0147 113.5879 122.3972 118.938 115.8179 107.0952 109.8839 110.0172 101.6483 108.7216 114.4116 107.8354 113.9549 119.8042 116.3043 123.8759 115.1004 109.736 107.3734 107.9438 109.1915 107.23 119.0727 125.2166 115.5284 121.1244 124.1923 114.648 110.9335 102.1984 110.9997 112.8053 111.0398 108.5414 119.6972 107.8918 132.329 120.1207 109.8567 130.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 25 25 26 26 11 11 12 12 8 8 8 12 12 12 8 8 11 11 7 7 7 18 18 18 1 1 8 8 17 17 9 9 19 19 7 7 20 20 21 21 2 2 7 7 1 1 23 23 24 24 1 1 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 9 9 14 14 14 15 15 16 16 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 8 10 17 16 23 24 4 11 6 14 9 18 9 18 15 20 21 15 20 21 2 13 2 13 1 10 17 1 10 17 13 19 13 19 13 19 12 22 12 22 3 4 3 4 3 4 10 22 10 22 5 6 5 6 5 6 58.381 179.9962 -59.5011 66.8261 -172.6915 -57.1311 2.321 179.422 -0.2564 178.4838 -142.2142 94.8235 12.2573 -110.7049 72.8547 -49.1172 -165.3476 -82.5758 155.4524 39.2219 -168.7523 15.8973 -15.5793 169.0703 80.7771 -32.8842 -160.7939 -157.7404 88.5983 -39.3114 -92.1725 86.4455 26.3417 -155.0403 151.0711 -30.3108 2.1741 179.8937 -176.3338 1.3858 138.1653 -45.2415 -98.9012 77.692 17.3554 -166.0514 161.2248 -16.6999 -23.7501 158.3251 146.8877 -34.535 32.9177 -148.505 -89.1781 89.3993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6205 LenP2D= 20977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.06D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00129 0.00518 0.00700 0.00827 0.01066 0.01302 0.01488 0.01520 0.01883 0.02046 0.02088 0.02125 0.03473 0.03825 0.04086 0.04344 0.05553 0.05673 0.06273 0.06457 0.07280 0.07397 0.08536 0.09929 0.11113 0.11880 0.13772 0.14374 0.15302 0.15945 0.16020 0.16068 0.16490 0.20020 0.22144 0.22819 0.23344 0.23841 0.24462 0.24744 0.25211 0.25561 0.26476 0.29253 0.29485 0.30305 0.30502 0.31007 0.31341 0.31670 0.31773 0.32364 0.32841 0.33968 0.34491 0.34644 0.34928 0.36780 0.37969 0.39638 0.40687 0.41811 0.44658 0.48496 0.48546 0.49584 0.51213 0.56327 0.78787 0.98461 1.01364 RFO step: Lambda=-2.22398392D-08. 1 2 0.00062782 0.00000026 0.00000017 0.00000005 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 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 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 2.78501 2.75168 2.40536 2.65064 1.88094 2.35265 2.64437 1.88219 2.36503 2.70813 2.75108 2.65356 2.78572 1.95220 2.85898 2.09427 2.57021 2.06910 2.88219 2.09109 2.09208 2.80455 2.06691 2.87903 2.08067 2.09113 2.00992 1.91283 1.91340 2.04322 2.13842 2.10146 2.03171 1.93014 1.94674 1.97767 1.83207 1.90242 1.96882 1.83543 1.94920 2.09549 2.05686 2.13015 1.99318 1.95070 1.85808 1.88695 1.89517 1.87562 2.11678 2.15017 2.01592 2.13440 2.13955 2.00727 1.97889 1.84601 1.93278 1.91856 1.90538 1.87910 2.14345 1.89874 2.24097 2.13555 1.92358 2.22363 0.96196 3.11763 -1.07516 1.21194 -2.96771 -0.93676 0.03690 -3.09685 -0.00789 3.10459 -2.63387 1.40411 0.49357 -1.75163 1.16240 -0.98657 -3.02968 -1.96536 2.16886 0.12574 3.12620 -0.04175 -0.03001 3.08523 1.43029 -0.64837 -2.77678 -2.61575 1.58877 -0.53964 -1.75924 1.34346 0.40209 -2.77839 2.46501 -0.71547 0.03585 3.10674 -3.06518 0.00571 -2.98401 0.16599 -0.80088 2.34912 1.22902 -1.90416 2.88322 -0.19264 -0.23145 2.97587 2.84133 -0.33123 0.77937 -2.39319 -1.27815 1.83248 0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00001 0.00005 0.00000 0.00000 0.00002 0.00001 0.00002 0.00009 -0.00011 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00009 -0.00003 -0.00001 -0.00001 0.00000 0.00007 -0.00001 0.00000 -0.00005 0.00004 -0.00004 -0.00005 -0.00005 0.00009 0.00009 -0.00007 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00009 0.00000 -0.00003 -0.00007 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00011 0.00010 0.00008 0.00001 -0.00009 0.00003 0.00005 -0.00005 0.00001 0.00004 0.00004 -0.00008 -0.00015 -0.00009 -0.00011 0.00020 0.00021 0.00035 0.00022 0.00003 -0.00005 0.00012 0.00022 0.00017 -0.00026 -0.00031 -0.00022 -0.00023 -0.00033 0.00025 0.00024 0.00014 0.00022 0.00020 -0.00028 -0.00030 0.00032 0.00026 0.00027 0.00033 0.00027 0.00028 -0.00032 -0.00033 -0.00026 -0.00028 -0.00029 -0.00030 0.00021 0.00004 0.00023 0.00005 0.00060 0.00040 0.00068 0.00048 0.00068 0.00048 -0.00019 -0.00002 -0.00017 0.00000 -0.00027 -0.00009 -0.00033 -0.00015 -0.00032 -0.00014 0.00006 -0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00008 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00004 0.00011 -0.00006 0.00002 -0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00009 -0.00005 -0.00001 0.00007 0.00006 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00005 -0.00004 -0.00004 0.00003 0.00001 0.00024 0.00029 0.00031 0.00022 0.00027 0.00029 0.00009 0.00010 -0.00002 -0.00011 0.00019 0.00002 -0.00009 -0.00025 -0.00003 -0.00001 -0.00002 0.00024 0.00026 0.00025 0.00004 0.00006 -0.00025 -0.00023 0.00011 0.00008 0.00003 0.00024 0.00021 0.00017 -0.00004 -0.00001 -0.00006 -0.00004 -0.00003 0.00000 0.00006 0.00006 0.00003 0.00003 0.00032 0.00033 0.00024 0.00026 0.00035 0.00036 -0.00002 -0.00002 -0.00005 -0.00005 -0.00032 -0.00041 -0.00038 -0.00047 -0.00037 -0.00046 0.00007 -0.00014 0.00000 0.00008 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00009 -0.00008 -0.00003 -0.00012 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00008 -0.00001 0.00002 -0.00005 -0.00004 0.00000 -0.00007 -0.00003 0.00009 0.00007 -0.00003 0.00013 -0.00004 0.00003 -0.00005 0.00010 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00004 -0.00001 0.00004 -0.00001 0.00008 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00013 0.00015 0.00006 0.00003 -0.00013 0.00003 0.00004 0.00000 -0.00003 0.00001 0.00007 -0.00007 0.00009 0.00020 0.00021 0.00042 0.00048 0.00063 0.00031 0.00014 -0.00007 0.00001 0.00041 0.00019 -0.00034 -0.00057 -0.00025 -0.00024 -0.00035 0.00049 0.00050 0.00039 0.00026 0.00026 -0.00053 -0.00053 0.00042 0.00034 0.00031 0.00057 0.00049 0.00045 -0.00035 -0.00034 -0.00033 -0.00031 -0.00031 -0.00030 0.00027 0.00010 0.00026 0.00009 0.00092 0.00074 0.00092 0.00074 0.00103 0.00085 -0.00021 -0.00005 -0.00021 -0.00005 -0.00059 -0.00050 -0.00071 -0.00063 -0.00069 -0.00061 2.78508 2.75154 2.40536 2.65072 1.88094 2.35263 2.64436 1.88221 2.36505 2.70823 2.75100 2.65352 2.78561 1.95216 2.85895 2.09428 2.57020 2.06910 2.88223 2.09105 2.09210 2.80454 2.06691 2.87911 2.08066 2.09115 2.00987 1.91279 1.91340 2.04315 2.13839 2.10155 2.03178 1.93011 1.94687 1.97763 1.83211 1.90237 1.96891 1.83538 1.94921 2.09550 2.05685 2.13015 1.99305 1.95074 1.85806 1.88699 1.89516 1.87570 2.11677 2.15013 2.01597 2.13438 2.13954 2.00729 1.97877 1.84616 1.93284 1.91859 1.90525 1.87913 2.14349 1.89873 2.24093 2.13556 1.92365 2.22356 0.96204 3.11784 -1.07495 1.21235 -2.96723 -0.93613 0.03721 -3.09671 -0.00796 3.10459 -2.63346 1.40430 0.49323 -1.75220 1.16215 -0.98681 -3.03003 -1.96487 2.16936 0.12614 3.12645 -0.04150 -0.03053 3.08470 1.43071 -0.64803 -2.77648 -2.61518 1.58926 -0.53919 -1.75960 1.34312 0.40177 -2.77870 2.46470 -0.71577 0.03612 3.10683 -3.06491 0.00580 -2.98309 0.16673 -0.79996 2.34985 1.23005 -1.90332 2.88301 -0.19268 -0.23166 2.97583 2.84074 -0.33173 0.77865 -2.39382 -1.27884 1.83187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.002396 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039090e-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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 9 14 12 15 25 15 16 26 16 8 11 12 9 18 10 17 13 19 15 20 21 13 22 16 23 24 1.4738 1.4561 1.2729 1.4027 0.9953 1.245 1.3993 0.996 1.2515 1.4331 1.4558 1.4042 1.4741 1.0331 1.5129 1.1082 1.3601 1.0949 1.5252 1.1066 1.1071 1.4841 1.0938 1.5235 1.101 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 15 16 8 8 11 7 7 9 1 1 1 8 8 10 9 9 13 7 7 7 15 15 20 2 2 7 10 10 12 1 1 1 16 16 23 3 3 4 5 5 6 1 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 25 26 11 12 12 9 18 18 8 10 17 10 17 17 13 19 19 15 20 21 20 21 21 7 13 13 12 22 22 16 23 24 23 24 24 4 11 11 6 14 14 115.1599 109.5972 109.6296 117.068 122.5223 120.4047 116.4083 110.5888 111.5398 113.3123 104.9701 109.0006 112.8048 105.1624 111.6811 120.0628 117.8494 122.0488 114.2006 111.7666 106.46 108.1141 108.5855 107.4653 121.2823 123.1956 115.5037 122.2924 122.587 115.0081 113.3822 105.7684 110.7401 109.9256 109.1702 107.6643 122.8107 108.7896 128.3979 122.3583 110.2129 127.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 9 25 25 26 26 11 11 12 12 8 8 8 12 12 12 8 8 11 11 7 7 7 18 18 18 1 1 8 8 17 17 9 9 19 19 7 7 20 20 21 21 2 2 7 7 1 1 23 23 24 1 1 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 9 9 9 14 14 14 15 15 16 16 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 8 10 17 16 23 24 4 11 6 14 9 18 9 18 15 20 21 15 20 21 2 13 2 13 1 10 17 1 10 17 13 19 13 19 13 19 12 22 12 22 3 4 3 4 3 4 10 22 10 22 5 6 5 6 5 55.116 178.6272 -61.6022 69.4389 -170.0371 -53.6726 2.1144 -177.4363 -0.4519 177.8797 -150.9095 80.4496 28.2797 -100.3612 66.6006 -56.5261 -173.588 -112.6068 124.2666 7.2046 179.1179 -2.3923 -1.7192 176.7705 81.9496 -37.1491 -159.098 -149.8715 91.0298 -30.9191 -100.7972 76.9747 23.0383 -159.1898 141.2348 -40.9933 2.054 178.0029 -175.6217 0.3272 -170.9712 9.5106 -45.8873 134.5946 70.4178 -109.1004 165.1966 -11.0373 -13.2611 170.505 162.796 -18.9782 44.6546 -137.1196 -73.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.09539999999987 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.342292 0.000000 5.125899 3.798971 0.000000 3.367239 4.244619 2.233452 0.000000 3.539028 7.642301 6.978803 4.745573 0.000000 2.906637 6.887375 7.146884 5.084172 2.238888 0.000000 3.118722 2.281640 3.564061 3.107100 5.988225 5.050342 0.000000 2.407651 3.578833 4.414824 3.229942 4.882140 3.707593 1.422509 0.000000 1.445168 4.037966 5.388672 3.913438 4.341640 2.967295 2.470768 1.493527 0.000000 2.293365 3.564845 5.947576 4.856005 5.582522 4.191710 2.841220 2.527116 1.512695 0.000000 4.023875 2.762899 2.340859 2.496043 6.372028 5.823399 1.477237 2.426422 3.689797 4.265708 0.000000 3.349362 1.213817 4.068550 3.889562 6.694284 5.753633 1.430187 2.499806 2.855519 2.458173 2.504437 0.000000 3.091587 2.401220 5.426754 4.840882 6.580231 5.374694 2.467646 2.858281 2.464820 1.334373 3.826015 1.486914 0.000000 1.429037 5.285671 5.040731 2.914289 2.361768 2.471058 3.778859 2.906292 2.443395 3.649820 4.268248 4.376150 4.414082 0.000000 3.887453 3.453173 1.374662 1.206405 5.792152 5.794602 2.528411 3.126416 4.097291 4.831062 1.518883 3.306009 4.529284 3.786946 0.000000 2.423609 6.555263 6.395364 4.227230 1.371622 1.210384 4.833346 3.646906 3.009807 4.291889 5.419959 5.524266 5.332408 1.512401 5.099786 0.000000 2.097130 5.103986 6.294919 4.658719 4.028741 2.194029 3.378878 2.127355 1.125045 2.221697 4.526168 3.901047 3.378278 2.712091 4.952757 2.661401 0.000000 3.278974 4.142223 5.098037 4.078689 5.408266 3.938456 1.994814 1.041500 2.091279 2.984301 2.903769 3.086101 3.342289 3.714983 3.870749 4.149650 2.299881 0.000000 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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 -18.81453 -18.81143 -18.78026 -18.77523 -18.77418 -18.74298 -14.06395 -14.04917 -10.04999 -10.04114 -10.00834 -9.99631 -9.96202 -9.94980 -9.92961 -9.92431 -1.04862 -1.04390 -0.98995 -0.97090 -0.95922 -0.95420 -0.92387 -0.78410 -0.74701 -0.70064 -0.67555 -0.62129 -0.59833 -0.56134 -0.55817 -0.51098 -0.49681 -0.48139 -0.46587 -0.45805 -0.44864 -0.43837 -0.42791 -0.42438 -0.40703 -0.40658 -0.39675 -0.38352 -0.37151 -0.36257 -0.35239 -0.34718 -0.34221 -0.33923 -0.29012 -0.28647 -0.28264 -0.27635 -0.26115 -0.25678 -0.25058 -0.21916 -0.21480 -0.19550 -0.08047 -0.05685 -0.04767 0.01543 0.03234 0.03446 0.04943 0.07657 0.08982 0.09397 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85934 0.94591 0.89575 1.13973 1.16093 1.13111 0.30900 0.32148 0.34142 1.13243 0.85925 0.97094 0.83515 1.05501 1.22559 1.13506 0.27087 0.37818 0.36332 1.13233 0.85941 0.95356 0.87224 1.21959 1.06635 1.17625 0.42788 0.28300 0.41628 1.13244 0.85923 0.97270 0.83415 1.08442 1.22785 1.10582 0.19022 0.42675 0.37274 1.13232 0.85942 0.95238 0.87089 0.99749 1.23003 1.23781 0.20062 0.45751 0.47130 1.13244 0.85925 0.97260 0.83172 1.30115 1.06433 1.05010 0.45072 0.26960 0.30071 1.15931 0.83094 0.83079 0.71371 0.97392 0.95126 1.10656 0.20793 0.14672 0.26544 1.15951 0.83075 0.85149 0.78105 0.94286 1.10899 0.94075 0.22314 0.29971 0.14006 1.17446 0.81405 0.74745 0.62832 0.87677 0.82867 0.82980 0.08883 0.07931 0.13622 1.17444 0.81399 0.76412 0.48315 0.90989 0.91829 0.76494 -0.00916 0.12946 0.14154 1.17427 0.81421 0.73327 0.65753 0.95632 0.77012 0.92728 0.17778 0.04297 0.17375 1.17448 0.81406 0.79511 0.22052 0.82420 0.89568 0.80062 0.09973 0.07399 0.07514 1.17438 0.81408 0.75870 0.52148 0.93356 0.87795 0.81534 0.07967 0.10655 0.23798 1.17430 0.81410 0.74670 0.63050 0.80397 0.86440 0.96488 0.06005 0.08941 0.20263 1.17462 0.81392 0.81843 0.19135 0.86179 0.81225 0.78176 0.07558 0.09448 0.14318 1.17464 0.81395 0.81870 0.19877 0.85528 0.80697 0.79329 0.08251 0.11280 0.14285 0.49906 0.22364 0.49675 0.21048 0.51429 0.24022 0.50276 0.25029 0.48987 0.21910 0.50967 0.22965 0.50336 0.24277 0.49028 0.21322 0.47067 0.15098 0.47098 0.15532 -1.7815 -0.1564 2.6601 3.2054 -95.8236 -79.8056 -88.9692 1.7448 4.4548 0.2167 -7.6241 8.3939 -0.7697 1.7448 4.4548 0.2167 -121.3301 -60.6962 -29.5268 27.7674 2.7432 14.4087 7.6163 -23.0985 -36.8501 3.7518 -2315.3513 -1304.3851 -342.3878 167.7818 71.9049 206.2525 32.6844 134.8778 -1.2215 -759.0528 -522.1852 -298.2682 -44.3248 23.3247 75.1035 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 0 220.09539999999987 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706256 0.000000 5.525426 4.802303 0.000000 3.496364 4.271039 2.325917 0.000000 3.680430 7.985787 6.630358 4.981469 0.000000 2.906988 7.170355 7.077372 5.444914 2.323597 0.000000 3.202254 2.334125 3.692384 2.922688 5.961907 5.191016 0.000000 2.462642 3.648658 4.293289 3.229784 4.839065 3.846066 1.433082 0.000000 1.473765 4.165933 5.495320 3.924115 4.437770 3.062743 2.471033 1.474141 0.000000 2.369131 3.643977 6.329412 4.800060 5.781457 4.250368 2.831542 2.488137 1.512907 0.000000 4.235158 2.807170 2.381552 2.496987 6.416860 6.070168 1.455809 2.464109 3.739537 4.277138 0.000000 3.605590 1.272860 4.708629 3.825385 6.903750 5.936855 1.404201 2.487827 2.911731 2.491823 2.482009 0.000000 3.266637 2.427192 6.005030 4.749896 6.810633 5.483492 2.443144 2.817233 2.490049 1.360095 3.802308 1.484106 0.000000 1.456129 5.663994 5.196666 3.189598 2.398429 2.490751 3.840200 2.948055 2.473259 3.727356 4.489462 4.617850 4.576503 0.000000 4.179156 3.839072 1.402659 1.244970 5.781526 5.995444 2.503199 3.102233 4.182080 4.981953 1.525191 3.534253 4.722983 4.028252 0.000000 2.490431 6.896919 6.291406 4.532923 1.399342 1.251521 4.907606 3.706607 3.105858 4.424603 5.602222 5.745786 5.514910 1.523517 5.244160 0.000000 2.112748 5.144739 6.184983 4.729911 4.155741 2.338062 3.335193 2.062982 1.108240 2.180811 4.518913 3.872848 3.334028 2.746241 4.961978 2.787211 0.000000 3.307896 4.155074 4.712057 4.052589 5.243003 4.030922 2.040140 1.033060 2.087713 2.978132 2.871515 3.042715 3.313526 3.691508 3.717893 4.127587 2.213065 0.000000 2.850867 4.558366 7.389657 5.747788 6.059440 4.322480 3.925605 3.461404 2.243970 1.094918 5.370994 3.497372 2.151548 4.221453 6.028128 4.686768 2.533035 3.845288 0.000000 4.885815 3.609726 2.512435 3.237567 6.657364 6.262006 2.130398 2.753107 4.196874 4.858004 1.106555 3.250281 4.478417 4.999447 2.144790 5.894373 4.764783 2.772596 5.930562 0.000000 4.987575 2.272958 2.712660 3.122924 7.431964 7.062287 2.063576 3.363435 4.509220 4.740584 1.107082 2.488744 3.962638 5.394831 2.151316 6.596986 5.373613 3.756471 5.821593 1.784779 0.000000 4.188330 2.651789 6.863557 5.667666 7.797737 6.402916 3.402194 3.898906 3.507694 2.156057 4.655235 2.184341 1.093764 5.561516 5.623619 6.489335 4.270002 4.321029 2.530196 5.340553 4.610864 0.000000 2.050361 6.104197 5.478732 3.294839 2.556768 3.261626 4.537994 3.878790 3.370446 4.410873 5.070402 5.188423 5.168520 1.101044 4.363906 2.162581 3.750797 4.709039 4.832956 5.700499 5.877165 6.071465 0.000000 2.118031 5.371264 4.186471 2.399389 2.764714 3.102531 3.369570 2.579653 2.708923 4.068258 3.714966 4.400320 4.696157 1.106578 3.118827 2.157042 3.067020 3.288518 4.774378 4.131777 4.688651 5.745406 1.782198 0.000000 5.820416 5.554548 0.995348 2.413834 6.541696 7.308153 4.453767 4.936807 6.012725 6.922553 3.260710 5.452407 6.683756 5.305672 1.973503 6.394595 6.690090 5.432341 7.946147 3.464005 3.595506 7.552669 5.417079 4.306262 0.000000 4.433899 8.783886 7.441274 5.910597 0.996014 2.406730 6.700566 5.475894 5.035646 6.365227 7.191224 7.653947 7.477459 3.273200 6.636899 1.971457 4.556711 5.738215 6.545866 7.336229 8.236450 8.453655 3.508637 3.642101 7.372121 0.000000 0.6838774 0.3834374 0.2696793 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= 176 176 176 176 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6164 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -870.228511069449 -869.988801164667 0.239709904782 -870.485425953983 -0.496624789317 -870.538081610608 -0.052655656625 -870.595636010653 -0.057554400044 -870.599500001427 -0.003863990774 -870.600618451621 -0.001118450195 -870.600682394775 -0.000063943154 -870.600699242529 -0.000016847754 -870.600594123129 0.000105119399 -870.600593020808 0.000001102321 -870.600594597844 -0.000001577035 -870.600594624319 -0.000000026475 -870.600594704064 -0.000000079745 -870.600594708085 -0.000000004022 -870.600594708312 -0.000000000227 -870.600594708373 -0.000000000061 -870.600594708376 -0.000000000003 -870.600594708 18 8.676620875969e+02 -4.372642462280e+03 1.469479774753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.00887963e-01 -6.15221020e-02 1.04657328e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008637040 0.006776812 -0.013961130 0.059950762 -0.032535461 -0.040684005 0.023544101 -0.017531552 -0.005434736 -0.064767334 0.012970031 -0.010676973 -0.020762423 -0.019161407 -0.011532707 0.010963805 0.055638951 0.041227876 -0.001923798 -0.012057443 -0.013449416 -0.006926332 0.024985960 0.015483819 0.000098559 -0.001121245 0.004046776 -0.020665393 0.011954169 0.016308206 0.022178440 0.007427887 0.009715082 -0.048129587 0.026646329 0.046115340 0.022262473 -0.009421198 -0.004356344 -0.005456451 -0.012479024 -0.003557837 0.050310847 -0.010959577 0.008301054 -0.007478303 -0.043878293 -0.032003143 0.012422927 -0.005264548 -0.001715622 -0.006088248 -0.001336340 -0.002768815 0.000888904 0.003892243 -0.001960610 -0.000122258 0.003971333 -0.007053086 -0.017262495 0.001872195 0.000501646 -0.000989452 0.000515602 -0.002869947 -0.005498870 -0.001297999 0.010921829 -0.005666208 0.005904450 -0.004147258 -0.003068999 0.002780208 0.001885848 0.003548294 0.001707919 0.001664151 0.064767334 0.020618032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.626490172691 -870.626502360622 -0.000012187930 -870.626502112719 0.000000247903 -870.626502444858 -0.000000332138 -870.626502495544 -0.000000050686 -870.626502504588 -0.000000009044 -870.626502504903 -0.000000000315 -870.626502504944 -0.000000000041 -870.626502504961 -0.000000000017 -870.626502505 9 8.668956781789e+02 -4.324979835647e+03 1.445972659888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 -18.825002 -18.823678 -18.783556 -18.782293 -18.778580 -18.742162 -14.074314 -14.057496 -10.054374 -10.049800 -10.011168 -10.002224 -9.965532 -9.961507 -9.935356 -9.929679 -1.032448 -1.030694 -0.974875 -0.955860 -0.953180 -0.946328 -0.916984 -0.796959 -0.745747 -0.706444 -0.682405 -0.626244 -0.600184 -0.566522 -0.557845 -0.520616 -0.495135 -0.480103 -0.466913 -0.459590 -0.449577 -0.435931 -0.433149 -0.424279 -0.419495 -0.413646 -0.395945 -0.379665 -0.372011 -0.364162 -0.353083 -0.350425 -0.346072 -0.343247 -0.293067 -0.290479 -0.283352 -0.270575 -0.261375 -0.254670 -0.250361 -0.225284 -0.218297 -0.199597 -0.089215 -0.066928 -0.061542 0.013452 0.023700 0.025287 0.037800 0.061538 0.085002 0.093909 0.104472 0.109398 0.123506 0.129086 0.137739 0.142283 0.146014 0.148704 0.158023 0.167590 0.174589 0.190443 0.192996 0.201168 0.223388 0.236300 0.240564 0.260580 0.262753 0.279634 0.287025 0.292895 0.308218 0.316120 0.333509 0.335164 0.343640 0.347661 0.353462 0.365081 0.375156 0.379074 0.380806 0.388637 0.422877 0.434499 0.447640 0.460532 0.466707 0.473745 0.478496 0.494870 0.502259 0.520812 0.569706 0.581198 0.588210 0.602873 0.616063 0.628776 0.641187 0.654025 0.669181 0.695884 0.713134 0.719618 0.734929 0.754062 0.777692 0.792055 0.804856 0.817743 0.829812 0.836308 0.857179 0.859168 0.865208 0.885514 0.909427 0.918265 0.929032 0.934494 0.945454 0.985675 1.010201 1.015810 1.032080 1.071588 1.123728 1.138621 1.169028 1.198291 1.212945 1.228677 1.333609 1.370675 1.419927 1.482116 1.549213 1.555486 1.655808 1.671333 1.703984 1.758101 22.312809 22.349844 22.376468 22.515397 22.536356 22.576876 22.589536 22.689280 31.434898 31.473269 41.431787 41.434985 41.504736 41.509423 41.533941 41.560203 29.116208 29.116177 29.116758 29.117285 29.117249 29.117720 22.046943 22.048750 15.957919 15.957816 15.957335 15.959777 15.955853 15.956588 15.954678 15.954617 2.509651 2.506589 2.128695 2.611895 2.840894 2.734420 2.410259 1.921333 1.744096 1.685915 1.769774 1.761035 1.805942 1.827769 1.851920 1.533612 1.489572 1.425457 1.594477 1.634262 1.515495 1.576104 1.620234 1.994632 1.969213 1.677737 1.847325 1.657514 1.695783 1.575371 2.232912 2.203229 2.068301 1.556313 2.381642 2.410658 2.218616 1.905178 1.844022 2.019680 2.402134 2.366638 2.291571 2.178297 1.771461 2.262973 2.322525 2.040094 1.655545 1.680209 1.716259 2.296689 1.987165 1.477187 1.696187 1.832261 1.782579 2.300212 2.016225 1.897547 1.909353 2.075989 1.431684 1.589288 1.567698 1.850873 1.537644 1.613451 1.584376 1.705308 1.427757 2.317797 1.493522 1.454705 1.884964 2.010003 1.596810 1.731058 2.114009 1.913153 1.881406 1.806581 2.143689 1.834384 1.898271 1.996330 2.018376 1.649047 1.721674 2.243154 2.251981 2.123882 2.827245 2.262290 2.846828 2.191551 3.029596 2.684589 2.589725 2.167182 2.257020 2.620492 2.420098 2.573330 2.516532 2.198960 2.465687 2.619285 2.482338 2.496723 2.697170 2.710361 2.616758 2.713354 2.818495 2.907991 2.678717 2.848977 2.957447 2.657745 2.797571 2.845097 2.796998 2.780907 2.792767 2.853794 2.992202 2.845236 2.808229 2.799341 2.731828 2.950192 2.773029 2.848477 2.689409 2.955803 2.937552 3.015342 2.849350 2.942183 3.744904 3.737009 4.808431 4.796183 5.149466 5.166912 5.219287 5.216719 57.409248 57.405712 57.404939 57.399351 57.384337 57.388701 57.393311 57.392718 80.090860 80.054106 105.855335 105.854962 105.843540 105.845730 105.843019 105.843294 8.668956781789D+02 PT3199.700S Sat Jan 6 17:07:18 2018 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 O O O O O O N N C C C C C C C C H H H H H H H H H H -0.237033 -0.225803 -0.406879 -0.206310 -0.409757 -0.232628 -0.186576 -0.278301 -0.203885 -0.090675 -0.427498 0.226474 -0.319684 -0.350942 0.232650 0.200234 0.277298 0.292772 0.245488 0.246944 0.291023 0.260675 0.253868 0.296502 0.378352 0.373693 0.00000 -18.74216 -14.07431 -14.05750 -10.05437 -10.04980 -10.01117 -10.00222 -9.96553 -9.96151 -9.93536 -9.92968 -1.03245 -1.03069 -0.97487 -0.95586 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0.91827 0.92903 0.93449 0.94545 0.98568 1.01020 1.01581 1.03208 1.07159 1.12373 1.13862 1.16903 1.19829 1.21294 1.22868 1.33361 1.37068 1.41993 1.48212 1.54921 1.55549 1.65581 1.67133 1.70398 1.75810 22.31281 22.34984 22.37647 22.51540 22.53636 22.57688 22.58954 22.68928 31.43490 31.47327 41.43179 41.43499 41.50474 41.50942 41.53394 41.56020 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 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 -18.82500 -18.82368 -18.78356 -18.78229 -18.77858 -18.74216 -14.07431 -14.05750 -10.05437 -10.04980 -10.01117 -10.00222 -9.96553 -9.96151 -9.93536 -9.92968 -1.03245 -1.03069 -0.97487 -0.95586 -0.95318 -0.94633 -0.91698 -0.79696 -0.74575 -0.70644 -0.68241 -0.62624 -0.60018 -0.56652 -0.55785 -0.52062 -0.49513 -0.48010 -0.46691 -0.45959 -0.44958 -0.43593 -0.43315 -0.42428 -0.41949 -0.41365 -0.39595 -0.37967 -0.37201 -0.36416 -0.35308 -0.35042 -0.34607 -0.34325 -0.29307 -0.29048 -0.28335 -0.27058 -0.26137 -0.25467 -0.25036 -0.22528 -0.21830 -0.19960 -0.08922 -0.06693 -0.06154 0.01345 0.02370 0.02529 0.03780 0.06154 0.08500 0.09391 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85929 0.95059 0.90778 1.11301 1.17147 1.11762 0.30147 0.34394 0.33692 1.13253 0.85917 0.97351 0.86435 1.02753 1.25932 1.08379 0.26978 0.43295 0.38150 1.13237 0.85938 0.95437 0.88919 1.21917 0.99733 1.22763 0.44992 0.21752 0.46729 1.13254 0.85914 0.97755 0.85843 1.04780 1.29547 1.03253 0.27915 0.44361 0.29228 1.13238 0.85937 0.95527 0.88612 1.02687 1.20149 1.21507 0.24708 0.43696 0.44893 1.13254 0.85917 0.97683 0.85556 1.26675 1.05333 1.05525 0.44919 0.27269 0.32891 1.15920 0.83110 0.82365 0.68721 0.95621 0.96076 1.14182 0.15721 0.11939 0.31820 1.15942 0.83091 0.84269 0.75439 0.94904 1.12799 0.93776 0.24520 0.30786 0.13863 1.17445 0.81404 0.74793 0.60677 0.86946 0.82709 0.84148 0.06132 0.05945 0.13267 1.17447 0.81403 0.76375 0.49851 0.90918 0.92174 0.74558 -0.00891 0.12922 0.17095 1.17421 0.81421 0.73338 0.65287 0.95271 0.77358 0.95214 0.15778 0.03716 0.18563 1.17452 0.81412 0.79412 0.22066 0.82523 0.88834 0.78386 0.06504 0.07379 0.12225 1.17442 0.81410 0.75953 0.52368 0.93410 0.88774 0.78768 0.07146 0.10644 0.24129 1.17432 0.81412 0.74641 0.62472 0.81405 0.85708 0.95411 0.06673 0.10103 0.18792 1.17471 0.81399 0.81606 0.21788 0.81721 0.81780 0.77939 0.12512 0.07738 0.13885 1.17474 0.81397 0.81847 0.22765 0.82874 0.79212 0.78968 0.10144 0.09425 0.15434 0.50782 0.24440 0.49698 0.20479 0.51142 0.24087 0.50617 0.23966 0.49295 0.20136 0.50871 0.23154 0.50653 0.22316 0.49956 0.22394 0.47176 0.14426 0.47189 0.14872 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 O O O O O O N N C C C C C C C C H H H H H H H H H H -0.234535 -0.284429 -0.414183 -0.218496 -0.409529 -0.250213 -0.154759 -0.293881 -0.134659 -0.118507 -0.433657 0.238074 -0.300444 -0.340481 0.221605 0.204599 0.247770 0.298237 0.247712 0.254161 0.305687 0.259748 0.270310 0.276497 0.383982 0.379393 0.00000 -9.71650486e-01 -4.07813375e-01 1.47878434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4697 -1.0366 3.7587 4.6154 -97.1794 -80.5470 -91.4409 3.9092 3.0242 -0.2335 -7.4570 9.1754 -1.7184 3.9092 3.0242 -0.2335 -131.9725 -72.7844 -21.9976 25.2175 -20.8888 19.3787 -2.2724 -13.8679 -29.4946 9.3007 -2585.8494 -1370.2653 -309.5457 129.3765 36.8386 231.3956 33.1040 116.0577 23.8345 -826.6446 -515.2330 -369.0090 -23.0607 13.9773 67.2526 0 -870.6265025 6.724E-9 1.786E-5 -5.5440975,6.8217049,-1.2776074,2.9064043,2.2483959,-0.1735687 C01 [X(C8H10N2O6)] -0.9716505 -0.4078134 1.4787843 @ -0.000041999 -0.000033069 -0.000002317 -0.000002184 0.000001787 0.000004585 0.000001033 -0.000026939 0.000023896 0.000009626 0.000002184 0.000018794 0.000008040 0.000008841 -0.000009900 0.000001643 0.000008276 -0.000004936 0.000045838 -0.000018441 0.000000700 -0.000048637 0.000038654 -0.000003991 0.000047039 -0.000011458 0.000030241 -0.000007364 -0.000003069 -0.000003943 -0.000008991 -0.000005966 0.000023430 -0.000023968 0.000000084 -0.000004017 0.000014741 -0.000001269 0.000002310 0.000047776 0.000030605 -0.000035426 -0.000013601 0.000033515 -0.000042344 -0.000005701 -0.000012222 0.000015762 -0.000004151 -0.000003275 0.000004318 -0.000001675 -0.000015388 -0.000008846 0.000002409 -0.000002002 -0.000003838 -0.000005219 0.000004276 -0.000002742 0.000000828 0.000005182 -0.000005021 0.000000727 0.000000338 0.000007004 -0.000003424 -0.000003380 -0.000002358 -0.000005547 -0.000002048 0.000007783 -0.000003735 0.000000558 -0.000006498 -0.000003503 0.000004227 -0.000002645 220.09539999999987 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228462 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.09539999999987 0 1 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2969.inp" -scrdir="/scratch/" chk=000228462-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228462 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000038 0.066281 0.021543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.589571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.4849489174 180 424 180 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 26 26 26 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 0 220.09539999999987 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706255 0.000000 5.525427 4.802303 0.000000 3.496363 4.271039 2.325918 0.000000 3.680430 7.985787 6.630359 4.981469 0.000000 2.906989 7.170355 7.077372 5.444914 2.323598 0.000000 3.202254 2.334124 3.692385 2.922688 5.961908 5.191016 0.000000 2.462642 3.648657 4.293290 3.229784 4.839066 3.846066 1.433083 0.000000 1.473765 4.165933 5.495320 3.924115 4.437770 3.062743 2.471033 1.474141 0.000000 2.369131 3.643978 6.329412 4.800060 5.781457 4.250368 2.831542 2.488137 1.512907 0.000000 4.235158 2.807169 2.381552 2.496988 6.416861 6.070168 1.455809 2.464109 3.739537 4.277138 0.000000 3.605589 1.272860 4.708629 3.825385 6.903750 5.936855 1.404201 2.487827 2.911731 2.491824 2.482009 0.000000 3.266637 2.427192 6.005030 4.749896 6.810634 5.483493 2.443143 2.817233 2.490049 1.360096 3.802308 1.484106 0.000000 1.456129 5.663994 5.196667 3.189598 2.398429 2.490751 3.840200 2.948055 2.473259 3.727356 4.489463 4.617850 4.576504 0.000000 4.179156 3.839071 1.402660 1.244971 5.781526 5.995444 2.503199 3.102232 4.182080 4.981953 1.525191 3.534252 4.722983 4.028253 0.000000 2.490432 6.896919 6.291407 4.532923 1.399343 1.251522 4.907606 3.706607 3.105858 4.424603 5.602222 5.745786 5.514910 1.523517 5.244160 0.000000 2.112749 5.144738 6.184983 4.729911 4.155742 2.338063 3.335193 2.062981 1.108240 2.180811 4.518913 3.872847 3.334028 2.746242 4.961978 2.787211 0.000000 3.307896 4.155073 4.712057 4.052589 5.243004 4.030922 2.040140 1.033060 2.087713 2.978132 2.871515 3.042715 3.313526 3.691509 3.717892 4.127588 2.213065 0.000000 2.850867 4.558366 7.389658 5.747788 6.059441 4.322481 3.925605 3.461405 2.243971 1.094918 5.370995 3.497372 2.151548 4.221454 6.028128 4.686768 2.533035 3.845289 0.000000 4.885815 3.609726 2.512435 3.237567 6.657364 6.262006 2.130399 2.753107 4.196874 4.858005 1.106555 3.250281 4.478417 4.999447 2.144790 5.894373 4.764782 2.772596 5.930563 0.000000 4.987575 2.272958 2.712659 3.122924 7.431965 7.062287 2.063576 3.363436 4.509220 4.740585 1.107082 2.488745 3.962638 5.394832 2.151316 6.596986 5.373613 3.756471 5.821593 1.784780 0.000000 4.188330 2.651789 6.863557 5.667666 7.797738 6.402917 3.402194 3.898907 3.507695 2.156058 4.655236 2.184341 1.093765 5.561517 5.623619 6.489335 4.270002 4.321030 2.530196 5.340554 4.610865 0.000000 2.050361 6.104197 5.478733 3.294839 2.556768 3.261626 4.537994 3.878790 3.370447 4.410874 5.070402 5.188423 5.168520 1.101044 4.363907 2.162581 3.750798 4.709039 4.832956 5.700500 5.877166 6.071466 0.000000 2.118031 5.371264 4.186472 2.399389 2.764714 3.102531 3.369570 2.579652 2.708923 4.068258 3.714966 4.400320 4.696157 1.106579 3.118827 2.157042 3.067020 3.288518 4.774379 4.131776 4.688651 5.745407 1.782198 0.000000 5.820415 5.554548 0.995348 2.413834 6.541695 7.308153 4.453768 4.936806 6.012724 6.922553 3.260710 5.452407 6.683756 5.305671 1.973503 6.394594 6.690089 5.432340 7.946147 3.464005 3.595506 7.552669 5.417079 4.306262 0.000000 4.433900 8.783886 7.441274 5.910597 0.996014 2.406730 6.700566 5.475893 5.035646 6.365227 7.191224 7.653946 7.477459 3.273200 6.636899 1.971457 4.556711 5.738215 6.545866 7.336229 8.236450 8.453655 3.508637 3.642101 7.372120 0.000000 C8H10N2O6 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 0 220.09539999999987 AuxInfo=1/0/N:10,13,11,14,9,12,15,16,8,7,2,3,4,5,6,1/CRV:1.3,2.3,6.3,7.3,8.3,11.1,13.1,15.1/rA:26OO1OO1OO1NNCC3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7;s2s7;s10s12;s1;s3s4s11;s5s6s14;s9;s8;s10;s11;s11;s13;s14;s14;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6838774 0.3834374 0.2696793 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= 6786 NPrTT= 35346 LenC2= 6164 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -870.233633388383 -869.795264241242 0.438369147141 -870.467717900656 -0.672453659414 -870.576631828221 -0.108913927565 -870.617267172477 -0.040635344256 -870.624049407425 -0.006782234947 -870.626342256832 -0.002292849407 -870.626441167336 -0.000098910504 -870.626474718410 -0.000033551074 -870.626477828837 -0.000003110427 -870.626478590243 -0.000000761406 -870.626477092171 0.000001498071 -870.626479035944 -0.000001943773 -870.626479009332 0.000000026612 -870.626479052129 -0.000000042797 -870.626479058873 -0.000000006745 -870.626479059282 -0.000000000409 -870.626479059303 -0.000000000021 -870.626479059292 0.000000000011 -870.626479059 19 8.668957830724e+02 -4.324979927033e+03 1.445972715984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 2.70D+02 7.03D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 1.98D+02 3.01D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 7.23D-01 6.86D-02. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 5.34D-04 1.67D-03. 67 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 8.50D-08 2.17D-05. 9 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 1.01D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.88D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.875 3.865 127.916 2.539 1.882 83.216 277.340 3.376 213.425 13.114 5.185 164.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279S Sat Jan 6 17:12:46 2018 -18.82499 -18.82368 -18.78354 -18.78230 -18.77858 -18.74216 -14.07432 -14.05750 -10.05437 -10.04980 -10.01117 -10.00222 -9.96553 -9.96151 -9.93535 -9.92968 -1.03244 -1.03069 -0.97487 -0.95586 -0.95318 -0.94633 -0.91698 -0.79696 -0.74575 -0.70644 -0.68241 -0.62624 -0.60018 -0.56652 -0.55784 -0.52062 -0.49514 -0.48010 -0.46691 -0.45959 -0.44958 -0.43593 -0.43315 -0.42428 -0.41949 -0.41364 -0.39595 -0.37966 -0.37201 -0.36416 -0.35308 -0.35042 -0.34607 -0.34325 -0.29306 -0.29048 -0.28335 -0.27058 -0.26137 -0.25467 -0.25035 -0.22529 -0.21830 -0.19960 -0.08922 -0.06692 -0.06154 0.01345 0.02370 0.02528 0.03780 0.06154 0.08500 0.09392 0.10447 0.10940 0.12350 0.12909 0.13773 0.14228 0.14601 0.14871 0.15803 0.16759 0.17459 0.19045 0.19300 0.20117 0.22343 0.23630 0.24057 0.26058 0.26277 0.27965 0.28706 0.29290 0.30820 0.31616 0.33352 0.33517 0.34363 0.34767 0.35345 0.36513 0.37517 0.37910 0.38081 0.38864 0.42285 0.43452 0.44767 0.46051 0.46671 0.47372 0.47852 0.49483 0.50225 0.52081 0.56970 0.58120 0.58819 0.60286 0.61606 0.62878 0.64118 0.65402 0.66918 0.69590 0.71312 0.71961 0.73491 0.75406 0.77768 0.79204 0.80485 0.81775 0.82979 0.83632 0.85718 0.85918 0.86521 0.88553 0.90944 0.91824 0.92903 0.93449 0.94545 0.98567 1.01018 1.01585 1.03208 1.07156 1.12373 1.13863 1.16902 1.19829 1.21297 1.22867 1.33360 1.37067 1.41994 1.48211 1.54923 1.55550 1.65581 1.67134 1.70401 1.75808 22.31281 22.34985 22.37647 22.51540 22.53636 22.57688 22.58954 22.68928 31.43490 31.47326 41.43179 41.43498 41.50473 41.50943 41.53394 41.56020 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 O O O O O O N N C C C C C C C C H H H H H H H H H H -0.234474 -0.284467 -0.414210 -0.218521 -0.409528 -0.250205 -0.154893 -0.293774 -0.134705 -0.118520 -0.433415 0.238159 -0.300479 -0.340574 0.221659 0.204598 0.247769 0.298214 0.247718 0.254097 0.305598 0.259765 0.270309 0.276509 0.383971 0.379399 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 16 O O O O O O N N C C C C C C C C -0.234474 -0.284467 -0.030239 -0.218521 -0.030128 -0.250205 -0.154893 0.004440 0.113064 0.129199 0.126280 0.238159 -0.040715 0.206244 0.221659 0.204598 0.00000 9.35794384e-01 7.41632357e-01 1.36790584e+00 1.45875154e+02 3.86487045e+00 1.27916013e+02 2.53927459e+00 1.88174817e+00 8.32162828e+01 -7.7586 -3.7301 0.0009 0.0011 0.0012 6.7149 27.8500 35.2692 42.1966 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 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 27.8458 35.2063 42.1863 48.7504 64.3398 80.1690 117.4373 141.8256 217.4691 235.8374 271.8766 276.7640 298.9041 324.1883 382.9561 453.4364 462.7461 480.8851 487.5237 513.5117 539.8658 576.9629 597.8245 614.4526 631.8269 633.6497 641.9127 679.4668 753.3616 796.7067 833.7530 838.4982 855.1510 882.5418 958.9047 964.7565 979.9070 994.6560 1019.6431 1039.2473 1056.8128 1076.8942 1126.0361 1143.1938 1211.8969 1222.3432 1251.8220 1259.0961 1260.9216 1295.1613 1344.9667 1350.6653 1357.3035 1367.8047 1391.8639 1417.3326 1424.0653 1459.9385 1568.4879 1658.4520 1660.5289 1685.1873 2993.1900 3006.1270 3011.8122 3050.2351 3102.6438 3149.6367 3181.7772 3376.5801 3508.1442 3519.5890 5.9631 6.2230 7.9479 7.9585 7.2979 8.0541 6.6612 5.3221 4.3351 4.1092 3.6991 4.6461 6.5514 3.9188 4.2222 3.9266 2.3597 2.4464 2.2744 4.0498 4.3908 3.7279 5.1317 2.3657 1.9153 2.4736 1.7750 3.5978 4.1785 2.3448 4.4734 5.0989 3.4112 3.6037 2.7314 2.7875 1.3202 2.3958 4.3700 2.6892 2.4584 3.1579 2.9671 1.3383 1.1312 1.8592 1.9057 1.6443 1.6985 1.2857 1.9740 1.5955 1.7578 1.6449 1.6547 1.0822 1.0809 1.3358 8.3356 7.4722 8.2288 8.7039 1.0592 1.0832 1.0650 1.0997 1.0965 1.0882 1.0999 1.0761 1.0641 1.0643 0.0027 0.0045 0.0083 0.0111 0.0178 0.0305 0.0541 0.0631 0.1208 0.1347 0.1611 0.2097 0.3449 0.2427 0.3648 0.4757 0.2977 0.3333 0.3185 0.6292 0.7540 0.7312 1.0806 0.5262 0.4505 0.5852 0.4309 0.9786 1.3973 0.8769 1.8322 2.1122 1.4697 1.6538 1.4797 1.5286 0.7469 1.3965 2.6768 1.7112 1.6177 2.1577 2.2166 1.0305 0.9789 1.6367 1.7595 1.5358 1.5910 1.2707 2.1038 1.7150 1.9080 1.8132 1.8887 1.2809 1.2915 1.6775 12.0823 12.1089 13.3684 14.5634 5.5913 5.7675 5.6916 6.0285 6.2192 6.3601 6.5607 7.2289 7.7157 7.7676 0.1684 0.2340 0.8343 1.7573 3.0458 2.6727 8.1681 2.3511 8.0930 11.3209 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