Gaussian 09 GINC-KIMIK2070 CBGUSER 000228103 EM64L-G09RevD.01 7-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9989.inp" -scrdir="/scratch/" chk=000228103.chk nprocshared=4 mem=3GB #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 000228103 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 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 2 3 4 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 7 14 7 13 5 6 16 17 7 13 18 8 9 10 19 11 20 12 21 12 22 23 15 24 25 26 27 28 1.3681 1.4681 1.204 1.1545 1.5436 1.5046 1.1128 1.1114 1.5314 1.4586 1.1326 1.4028 1.4027 1.3976 1.088 1.3974 1.0897 1.3984 1.089 1.3986 1.0895 1.0884 1.5122 1.1058 1.1042 1.097 1.1009 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 16 4 4 4 7 7 13 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 15 15 24 14 14 14 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 6 16 17 16 17 17 7 13 18 13 18 18 8 9 9 2 5 5 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 15 24 25 24 25 25 26 27 28 27 28 28 118.2772 111.117 109.9295 109.5326 110.9973 110.567 104.4949 109.548 111.5485 109.2903 109.1421 108.7573 108.5045 120.0303 120.2035 119.7662 123.7219 107.4485 128.8075 119.9858 120.2649 119.7491 119.9855 120.216 119.7979 120.2053 119.8357 119.959 120.2145 119.7789 120.0065 119.8424 120.0912 120.0664 109.786 100.4534 108.3485 113.4521 112.9198 111.06 111.4934 111.4847 111.7044 107.2884 107.5845 107.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 3 3 13 13 5 5 9 9 -1 -2 179.3046 estimate D2E/DX2|estimate D2E/DX2 180.4808 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 14 14 7 7 7 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 13 13 18 18 4 4 9 9 4 4 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 1 24 24 24 25 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 7 7 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 5 15 24 25 7 13 18 7 13 18 7 13 18 8 9 8 9 8 9 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 26 27 28 26 27 28 26 27 28 4.1175 -177.4589 75.744 -164.4898 -47.9914 166.764 -72.2836 47.6992 -69.9638 50.9887 170.9714 44.3116 165.2641 -74.7532 -91.6673 88.2909 145.6748 -34.3669 30.1845 -149.8573 -139.0959 39.2215 98.5053 -83.1773 -19.7026 158.6148 -179.8917 -0.0574 0.1498 179.9842 179.9468 -0.348 -0.0948 179.6104 -0.0989 179.8894 -179.9341 0.0543 -0.0114 179.8919 -179.7178 0.1854 -0.0075 -179.986 -179.9958 0.0257 0.0628 -179.9587 -179.8403 0.1382 170.7151 -69.4017 50.3038 59.2308 179.114 -61.1805 -68.2652 51.6179 171.3234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 6786 NPrTT= 34807 LenC2= 6118 LenP2D= 20463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00174 0.00309 0.00349 0.00573 0.01547 0.02054 0.02082 0.02090 0.02108 0.02110 0.02114 0.02117 0.02120 0.02143 0.03265 0.04422 0.04858 0.05153 0.05208 0.05308 0.05618 0.05641 0.05806 0.08022 0.08322 0.09148 0.09576 0.11478 0.12881 0.13718 0.14728 0.15594 0.15948 0.15988 0.15997 0.16001 0.16007 0.16042 0.16363 0.20422 0.21989 0.22000 0.22389 0.23095 0.23543 0.23931 0.25043 0.26337 0.27529 0.28706 0.30186 0.30437 0.31672 0.32343 0.32658 0.32996 0.33139 0.33406 0.33702 0.33928 0.34380 0.34863 0.34877 0.34936 0.35010 0.35023 0.37427 0.37860 0.41645 0.41736 0.45339 0.45827 0.45968 0.46679 0.53993 0.89933 1.28772 RFO step: Lambda=-5.46112529D-09. 1 2 3 0.00155028 0.00000133 0.00000000 0.00000086 0.00000001 0.00000001 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 2.61783 2.83988 2.35992 2.25425 2.95666 2.87443 2.08492 2.08815 2.92408 2.79152 2.09225 2.68136 2.68029 2.66988 2.07453 2.66992 2.07221 2.67257 2.07084 2.67199 2.07038 2.07057 2.89097 2.08070 2.08656 2.08947 2.08398 2.08470 2.03942 1.96225 1.89111 1.86438 1.94671 1.93077 1.86403 1.93875 1.95841 1.91454 1.90288 1.87364 1.87254 2.09990 2.11175 2.07136 2.18154 1.91464 2.18687 2.10849 2.08616 2.08848 2.10618 2.08724 2.08976 2.09491 2.09319 2.09507 2.09756 2.09042 2.09520 2.08786 2.09749 2.09784 1.92779 1.80120 1.89018 1.96085 1.95045 1.92667 1.91080 1.93866 1.93598 1.88661 1.88958 1.90090 3.13111 3.12585 0.07517 -3.08313 1.47431 -2.70948 -0.66686 2.98874 -1.15940 0.92015 -1.13483 1.00022 3.07976 0.86770 3.00275 -1.20089 -1.54770 1.57389 2.60714 -0.55445 0.53503 -2.62657 -2.80158 0.32324 1.31467 -1.84369 -0.70849 2.41633 3.11994 -0.03343 -0.00211 3.12770 -3.11984 0.01861 0.00208 3.14052 0.00043 3.13592 -3.12937 0.00612 -0.00036 3.14113 -3.13879 0.00269 0.00133 3.13927 -3.13416 0.00379 -0.00136 -3.13931 3.14034 0.00239 3.05153 -1.14945 0.96732 1.05074 3.13294 -1.03347 -1.12611 0.95609 3.07286 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 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 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00016 0.00008 -0.00030 -0.00028 -0.00032 -0.00048 -0.00044 -0.00046 -0.00042 -0.00039 -0.00041 -0.00050 -0.00046 -0.00048 -0.00091 -0.00089 -0.00096 -0.00095 -0.00089 -0.00088 -0.00146 -0.00153 -0.00151 -0.00159 -0.00146 -0.00153 0.00004 0.00006 0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00008 -0.00007 0.00001 -0.00004 -0.00003 -0.00002 -0.00008 -0.00006 -0.00001 0.00006 0.00000 0.00001 -0.00009 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00006 0.00006 -0.00014 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00009 -0.00029 -0.00029 -0.00029 0.00016 0.00005 0.00009 0.00017 0.00007 0.00010 0.00019 0.00008 0.00012 -0.00003 0.00005 -0.00008 0.00000 -0.00003 0.00005 -0.00002 0.00008 -0.00003 0.00007 0.00008 0.00018 0.00004 0.00003 -0.00004 -0.00005 -0.00004 -0.00003 0.00004 0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00016 0.00014 0.00016 0.00016 0.00014 0.00016 0.00016 0.00014 0.00015 -0.00003 0.00009 -0.00001 0.00000 -0.00011 0.00001 0.00000 0.00000 0.00008 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00006 0.00005 0.00000 -0.00001 -0.00004 -0.00007 0.00006 0.00009 0.00006 -0.00014 -0.00002 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00003 0.00015 0.00017 -0.00059 -0.00057 -0.00061 -0.00032 -0.00039 -0.00037 -0.00025 -0.00032 -0.00031 -0.00031 -0.00038 -0.00036 -0.00094 -0.00085 -0.00104 -0.00095 -0.00093 -0.00083 -0.00148 -0.00146 -0.00154 -0.00152 -0.00138 -0.00136 0.00007 0.00009 -0.00002 0.00000 -0.00007 -0.00004 0.00002 0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00014 0.00006 0.00009 0.00018 0.00010 0.00013 0.00014 0.00006 0.00009 2.61781 2.83996 2.35991 2.25426 2.95655 2.87444 2.08493 2.08815 2.92416 2.79156 2.09225 2.68136 2.68030 2.66988 2.07452 2.66991 2.07221 2.67256 2.07084 2.67199 2.07038 2.07057 2.89095 2.08069 2.08656 2.08947 2.08399 2.08469 2.03934 1.96231 1.89116 1.86439 1.94671 1.93073 1.86396 1.93881 1.95850 1.91461 1.90274 1.87362 1.87247 2.09989 2.11177 2.07136 2.18155 1.91465 2.18686 2.10850 2.08614 2.08849 2.10618 2.08726 2.08975 2.09491 2.09319 2.09507 2.09757 2.09042 2.09520 2.08785 2.09749 2.09784 1.92785 1.80113 1.89014 1.96088 1.95046 1.92668 1.91078 1.93866 1.93600 1.88656 1.88962 1.90090 3.13109 3.12582 0.07532 -3.08296 1.47372 -2.71004 -0.66748 2.98842 -1.15979 0.91977 -1.13508 0.99989 3.07946 0.86739 3.00237 -1.20125 -1.54864 1.57305 2.60610 -0.55540 0.53410 -2.62740 -2.80307 0.32178 1.31313 -1.84521 -0.70988 2.41497 3.12001 -0.03334 -0.00213 3.12770 -3.11991 0.01857 0.00210 3.14057 0.00044 3.13591 -3.12938 0.00609 -0.00037 3.14114 -3.13884 0.00267 0.00133 3.13924 -3.13414 0.00377 -0.00136 -3.13927 3.14032 0.00240 3.05167 -1.14939 0.96741 1.05092 3.13304 -1.03335 -1.12597 0.95615 3.07295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.006308 0.001550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.778549e-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 2 3 4 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 7 14 7 13 5 6 16 17 7 13 18 8 9 10 19 11 20 12 21 12 22 23 15 24 25 26 27 28 1.3853 1.5028 1.2488 1.1929 1.5646 1.5211 1.1033 1.105 1.5474 1.4772 1.1072 1.4189 1.4183 1.4128 1.0978 1.4129 1.0966 1.4143 1.0958 1.414 1.0956 1.0957 1.5298 1.1011 1.1042 1.1057 1.1028 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 16 4 4 4 7 7 13 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 15 15 24 14 14 14 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 6 16 17 16 17 17 7 13 18 13 18 18 8 9 9 2 5 5 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 15 24 25 24 25 25 26 27 28 27 28 28 116.8503 112.4286 108.3526 106.8213 111.5384 110.6249 106.8013 111.0823 112.2084 109.6952 109.0268 107.3518 107.2885 120.3154 120.9945 118.6804 124.9928 109.701 125.2986 120.8077 119.5279 119.661 120.6752 119.5901 119.7345 120.0296 119.9309 120.0385 120.1816 119.7723 120.0461 119.6253 120.1771 120.1972 110.454 103.2013 108.2994 112.3484 111.7526 110.3902 109.4807 111.0769 110.9232 108.0948 108.2651 108.9133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 3 13 5 9 -1 179.3995 -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 14 14 7 7 7 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 13 13 18 18 4 4 9 9 4 4 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 1 24 24 24 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 7 7 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 5 15 24 25 7 13 18 7 13 18 7 13 18 8 9 8 9 8 9 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 26 27 28 26 27 28 26 27 4.3069 -176.6505 84.4718 -155.2415 -38.2084 171.2422 -66.4285 52.7206 -65.021 57.3083 176.4573 49.7157 172.045 -68.806 -88.6765 90.1775 149.3782 -31.7678 30.6547 -150.4913 -160.5189 18.5201 75.3252 -105.6358 -40.5936 138.4454 178.7592 -1.9156 -0.1211 179.2042 -178.7535 1.066 0.1189 179.9384 0.0245 179.6751 -179.2998 0.3508 -0.0204 179.9735 -179.8396 0.1542 0.076 179.8671 -179.5742 0.2169 -0.0781 -179.8692 179.9281 0.137 174.84 -65.8587 55.4233 60.203 179.5043 -59.2137 -64.5213 54.78 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269366 0.000000 4.078889 4.046987 0.000000 3.568125 2.955593 3.486037 0.000000 2.339505 2.471028 2.613049 1.543626 0.000000 4.682889 4.437532 3.873445 1.504577 2.513963 0.000000 1.368054 1.203994 3.441871 2.511976 1.531435 3.840082 0.000000 5.154206 5.286009 5.015800 2.518801 3.359057 1.402848 4.583068 0.000000 5.651817 5.267355 3.684611 2.520858 3.330424 1.402692 4.736118 2.426803 0.000000 6.414008 6.643624 5.816269 3.803034 4.578532 2.425094 5.904570 1.397607 2.797748 0.000000 6.818664 6.628512 4.719110 3.804176 4.557050 2.424785 6.023349 2.797564 1.397411 2.420406 0.000000 7.150715 7.222903 5.693526 4.306874 5.072457 2.802298 6.521694 2.423955 2.424047 1.398448 1.398620 0.000000 3.160748 3.180136 1.154470 2.482825 1.458648 3.086025 2.436790 4.171423 3.293215 5.152031 4.471984 5.279302 0.000000 1.468079 2.748673 5.248255 4.838100 3.734195 6.064295 2.435108 6.506949 7.054126 7.796800 8.257202 8.587445 4.449249 0.000000 2.438248 3.168910 5.156693 5.592494 4.371996 6.855737 3.088483 7.513149 7.636337 8.779891 8.884630 9.400632 4.640056 1.512213 0.000000 4.116283 2.884577 3.479214 1.112822 2.189112 2.168416 2.841413 3.380336 2.697508 4.544824 4.063964 4.819416 2.682052 5.245702 5.788016 0.000000 3.576165 2.907194 4.492266 1.111398 2.182928 2.161907 2.628676 2.667920 3.390806 4.040719 4.549181 4.810103 3.419591 4.677873 5.641754 1.758607 0.000000 2.352632 3.305672 3.157379 2.195576 1.132557 2.672800 2.177942 3.078527 3.609810 4.202667 4.604343 4.852236 2.111625 3.812995 4.643245 3.118138 2.625281 0.000000 4.806292 5.100638 5.528617 2.728429 3.444626 2.165721 4.398710 1.088032 3.415255 2.155507 3.885581 3.407562 4.546271 6.048887 7.212305 3.703682 2.468941 3.029643 0.000000 5.712292 5.064387 3.148908 2.731666 3.391583 2.166445 4.675603 3.416509 1.089703 3.887431 2.157234 3.409539 2.995176 7.053218 7.435049 2.517173 3.727773 3.933839 4.319524 0.000000 6.996718 7.399414 6.778493 4.674577 5.388818 3.411317 6.628520 2.157268 3.886789 1.089041 3.407603 2.159340 6.073620 8.325752 9.414319 5.485887 4.736990 4.868269 2.479306 4.976471 0.000000 7.646505 7.374798 5.035770 4.676175 5.355485 3.411063 6.815347 3.887065 2.156866 3.408327 1.089504 2.160383 5.022691 9.080505 9.586439 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13236 0.85929 0.95136 0.87765 1.06255 1.14707 1.23007 0.23938 0.31654 0.42917 1.13245 0.85920 0.97596 0.82886 1.23071 1.13314 1.04782 0.35690 0.32910 0.28419 1.16036 0.82964 0.94788 0.73262 0.82334 0.94877 0.97344 0.20546 0.18363 0.17241 1.17424 0.81414 0.71984 0.72977 0.86750 0.94580 0.87079 0.08372 0.28858 0.14543 1.17425 0.81398 0.72865 0.62255 0.88071 0.91752 0.86882 0.03485 0.11986 0.03411 1.17436 0.81393 0.75617 0.37108 0.89026 0.90823 0.80405 -0.13246 -0.19891 0.11076 1.17454 0.81391 0.80291 0.23777 0.89413 0.78886 0.79748 0.05699 0.10166 0.11693 1.17436 0.81402 0.75185 0.53983 0.91550 0.90937 0.80617 0.11007 0.16132 0.24442 1.17436 0.81401 0.75400 0.54060 0.91497 0.91918 0.79598 0.07065 0.19954 0.19597 1.17439 0.81412 0.75641 0.50643 0.91063 0.91968 0.79043 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337260 0.000000 3.845395 4.314324 0.000000 3.750183 2.892611 3.560753 0.000000 2.399708 2.487376 2.669990 1.564596 0.000000 4.916750 4.402989 3.898819 1.521084 2.564695 0.000000 1.385298 1.248814 3.495737 2.565927 1.547358 3.920761 0.000000 5.504408 5.245789 4.991213 2.550656 3.397507 1.418914 4.689845 0.000000 5.809426 5.285617 3.744150 2.558783 3.419682 1.418349 4.822887 2.440643 0.000000 6.762347 6.627647 5.775814 3.853906 4.636745 2.462290 6.022765 1.412838 2.823380 0.000000 7.012683 6.658636 4.737101 3.858183 4.652137 2.460199 6.126420 2.820276 1.412861 2.444672 0.000000 7.431656 7.238790 5.670030 4.368210 5.156633 2.847317 6.640771 2.448706 2.450332 1.414261 1.413956 0.000000 2.993008 3.364791 1.192898 2.525328 1.477207 3.101150 2.463092 4.146388 3.356155 5.129650 4.512911 5.285156 0.000000 1.502798 2.799695 5.051112 5.007986 3.808603 6.300402 2.461302 6.889608 7.203798 8.189447 8.455425 8.896941 4.335266 0.000000 2.491109 3.376589 4.998143 5.712520 4.497730 7.020590 3.214481 7.826494 7.696827 9.097336 8.985392 9.621748 4.589777 1.529838 0.000000 4.150092 2.795993 3.584365 1.103294 2.179968 2.182470 2.828088 3.420384 2.732560 4.608603 4.122071 4.891357 2.742709 5.249549 5.713144 0.000000 3.849010 2.772237 4.552498 1.105001 2.160931 2.172290 2.680820 2.699829 3.421938 4.091613 4.600060 4.870734 3.438214 4.951010 5.856483 1.772874 0.000000 2.494303 3.243968 3.186371 2.200317 1.107169 2.762011 2.154534 3.146031 3.757923 4.307759 4.772820 5.003803 2.092860 3.969640 4.884777 3.095790 2.550388 0.000000 5.230641 5.033112 5.502640 2.751372 3.460971 2.180333 4.508239 1.097793 3.436686 2.176314 3.918011 3.441116 4.510531 6.522265 7.623462 3.736249 2.490417 3.042340 0.000000 5.782668 5.106832 3.287838 2.765476 3.494534 2.179489 4.748408 3.436083 1.096565 3.919934 2.176114 3.441556 3.119610 7.096393 7.379742 2.538767 3.753955 4.089406 4.345164 0.000000 7.393248 7.374529 6.721861 4.727228 5.439624 3.452267 6.752421 2.177610 3.919199 1.095840 3.439141 2.180048 6.037940 8.787845 9.806450 5.554207 4.790693 4.956773 2.502885 5.015758 0.000000 7.794533 7.423253 5.072544 4.733051 5.461015 3.449301 6.914645 3.915864 2.175723 3.439024 1.095599 2.179656 5.084583 9.222684 9.618826 4.826857 5.550745 5.661378 5.013598 2.500762 4.346881 0.000000 8.456485 8.332275 6.557441 5.463897 6.214387 3.943013 7.712408 3.442481 3.443735 2.181418 2.181358 1.095698 6.269672 9.933468 10.656902 5.967965 5.946185 6.005586 4.346450 4.346483 2.513602 2.513633 0.000000 2.055843 3.782091 5.654970 5.717313 4.434988 6.892193 3.278257 7.315974 7.847882 8.558534 9.017735 9.339353 4.965039 1.101058 2.198570 6.105683 5.619074 4.336286 6.866342 7.837027 9.058180 9.815902 10.336644 0.000000 2.125927 2.485739 5.696027 5.001244 4.080819 6.392533 2.591683 6.944491 7.395196 8.307499 8.687922 9.095245 4.858337 1.104158 2.193533 5.185595 4.734225 4.318596 6.482433 7.313812 8.878495 9.502326 10.156845 1.810704 0.000000 3.444899 4.194202 6.080030 6.719354 5.554031 8.066151 4.196173 8.838826 8.775120 10.131226 10.075206 10.696698 5.695074 2.165917 1.105700 6.695124 6.773950 5.906305 8.572219 8.450409 10.810284 10.714510 11.736558 2.537369 2.558207 0.000000 2.804744 2.916904 4.715138 5.344041 4.319381 6.708288 3.039731 7.659411 7.287247 8.946339 8.628849 9.381096 4.343890 2.184032 1.102797 5.144715 5.542822 4.938979 7.546505 6.855431 9.734460 9.208825 10.434674 3.113055 2.519631 1.787785 0.000000 2.719377 4.042996 4.592893 5.968523 4.602753 7.132196 3.599974 7.950921 7.685002 9.131124 8.899700 9.562341 4.396464 2.182384 1.103177 6.016366 6.274174 4.909501 7.839709 7.345637 9.854415 9.467548 10.553980 2.551821 3.108843 1.790018 1.794948 0.000000 1.5173893 0.2620074 0.2447977 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= 173 173 173 173 173 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 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= 6786 NPrTT= 34807 LenC2= 6092 LenP2D= 20307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.13D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.084310334313 -669.041487177054 0.042823157258 -669.250817841068 -0.209330664014 -669.320794788929 -0.069976947861 -669.370789349705 -0.049994560776 -669.373598323776 -0.002808974071 -669.373693976825 -0.000095653049 -669.373762727612 -0.000068750787 -669.373770033420 -0.000007305808 -669.373765401316 0.000004632104 -669.373765536870 -0.000000135555 -669.373765575090 -0.000000038219 -669.373765650512 -0.000000075422 -669.373765663937 -0.000000013425 -669.373765665375 -0.000000001438 -669.373765665435 -0.000000000060 -669.373765665432 0.000000000003 -669.373765665 17 6.667938995317e+02 -3.384728727075e+03 1.136219357080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82405986e-01 1.37583303e+00 6.38108260e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009147339 0.012903434 -0.012549001 0.023568408 -0.045038221 0.047024121 -0.003211409 -0.058551097 -0.064679038 -0.001062623 -0.008324509 0.015428432 -0.003067702 0.013142445 0.001211214 0.007643299 -0.003446979 0.006425726 -0.023797224 0.035898560 -0.038744634 0.000852606 0.003654537 0.000986289 0.000987679 -0.005467746 -0.002012248 -0.004633315 0.010344593 0.001650588 -0.005331542 -0.008160740 -0.005632686 -0.009791822 0.001268946 -0.002855127 0.001989026 0.053220968 0.054562503 0.001757323 0.011346113 0.000926548 0.007035325 -0.009387284 -0.003096357 0.000754543 0.004156587 -0.003952709 0.000434449 0.001595925 -0.005251468 0.006451584 -0.014349314 0.005717285 0.003587946 0.003815069 0.003394153 0.002267065 -0.003701306 -0.000092511 -0.002354502 0.004020902 0.000968548 -0.002291243 -0.003027510 -0.001881092 -0.004816076 0.000724540 -0.001181109 0.006690725 -0.002162224 0.003361948 0.002981980 0.000586905 0.000171451 0.004643410 0.002910700 0.001372251 -0.000511074 -0.000831730 0.002234214 -0.001629495 0.002858437 -0.003507292 0.064679038 0.016864314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.386325244505 -669.386363871601 -0.000038627097 -669.386363849555 0.000000022046 -669.386364018338 -0.000000168783 -669.386364174757 -0.000000156419 -669.386364181335 -0.000000006578 -669.386364181696 -0.000000000361 -669.386364181773 -0.000000000077 -669.386364181787 -0.000000000014 -669.386364182 9 6.659968435421e+02 -3.357905620347e+03 1.123359524277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 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 -18.824971 -18.783565 -14.021110 -10.053332 -9.974120 -9.970553 -9.956663 -9.925535 -9.923265 -9.911938 -9.911631 -9.910430 -9.910002 -9.908759 -9.903114 -1.028890 -0.952854 -0.844284 -0.787980 -0.760650 -0.715085 -0.688385 -0.678757 -0.624594 -0.596463 -0.552137 -0.536272 -0.525859 -0.490111 -0.478617 -0.461725 -0.436700 -0.421105 -0.415475 -0.408715 -0.403859 -0.390499 -0.377572 -0.370991 -0.362567 -0.355132 -0.345253 -0.338304 -0.324579 -0.312583 -0.309802 -0.306811 -0.301643 -0.298775 -0.295282 -0.274853 -0.249713 -0.230455 -0.225815 -0.072840 -0.045546 -0.042505 -0.017500 -0.011391 0.035415 0.067838 0.084459 0.086963 0.092980 0.099033 0.113835 0.117592 0.126148 0.134031 0.136747 0.145661 0.146840 0.154411 0.158118 0.162761 0.176532 0.183515 0.186027 0.188232 0.195970 0.218276 0.224688 0.234331 0.249183 0.254334 0.261098 0.268332 0.276274 0.280209 0.289029 0.299130 0.304716 0.309319 0.319371 0.331750 0.337150 0.348175 0.353374 0.356888 0.364213 0.373754 0.384272 0.391488 0.398408 0.408047 0.412248 0.426377 0.431647 0.452404 0.454147 0.468474 0.475988 0.487927 0.497817 0.513521 0.532197 0.545668 0.553540 0.584873 0.600021 0.615014 0.627669 0.643175 0.651141 0.683382 0.689260 0.702641 0.744454 0.761380 0.778411 0.797344 0.811532 0.822304 0.866897 0.884203 0.899984 0.912512 0.916119 0.923805 0.952180 0.983958 1.007608 1.029476 1.039230 1.063582 1.071260 1.086837 1.103622 1.117054 1.147326 1.153960 1.159425 1.221680 1.240003 1.298458 1.324775 1.354431 1.417965 1.501519 1.652184 1.708470 22.301292 22.379377 22.475093 22.524153 22.537786 22.548903 22.601901 22.614950 22.645531 22.665763 22.672345 22.774087 31.488001 41.490728 41.520250 29.115571 29.116859 22.047755 15.956954 15.956291 15.959595 15.948979 15.956537 15.955495 15.955207 15.955651 15.956082 15.955982 15.954855 15.956783 2.492171 2.818069 2.187794 1.491956 1.549965 1.531949 1.608253 1.604696 1.570553 1.608514 1.417664 1.475661 1.625804 1.485244 1.162365 1.088619 1.647430 1.376440 1.589542 1.462514 1.377736 1.414760 1.189339 1.393593 1.340531 1.461637 1.273412 1.407571 1.033010 1.589615 1.481869 1.769821 1.536430 1.644893 1.497347 2.321701 2.335864 1.141658 1.243834 2.279185 1.455468 1.412142 1.770053 1.903328 2.188408 1.612857 1.470151 1.178329 1.118127 1.352986 1.223699 1.357198 1.107815 1.422128 1.587727 1.020678 1.341783 1.329676 1.221603 1.243371 1.321776 1.530186 1.423552 1.459566 1.239234 1.216435 1.476859 1.457363 1.291804 1.647112 1.252839 1.475475 1.613972 1.289345 1.397202 1.626208 1.590098 1.623334 1.476038 1.626796 1.612740 1.746724 1.815503 1.822063 1.848114 1.700555 1.685027 2.066665 1.607956 2.055761 1.817725 1.769545 2.160235 1.856987 2.164619 2.134206 1.875121 1.859796 1.918702 2.564666 1.898425 2.242040 1.809037 2.159642 1.962270 3.234973 1.909701 2.007708 2.194755 2.203966 2.383669 2.418701 2.542526 2.535477 2.741912 2.585715 2.742135 3.498465 2.977841 3.098205 2.869545 2.966939 2.821942 2.940574 2.988431 3.038909 2.785101 3.068584 3.174612 2.545549 2.738458 2.746917 2.654596 2.761977 2.728063 2.854117 2.745986 2.733427 2.806010 3.054237 2.798227 3.643035 2.896053 2.964014 5.080703 5.300140 57.409360 57.405704 57.405881 57.411809 57.408489 57.406598 57.380752 57.403307 57.386241 57.387599 57.395901 57.382134 80.060464 105.849088 105.841639 6.659968435421D+02 PT4133.700S Sun Jan 7 03:25:27 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 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.245432 -0.178325 0.022466 -0.639822 -0.195292 0.502533 0.214800 -0.426913 -0.379253 -0.227827 -0.237215 -0.240892 -0.177311 -0.260878 -0.683083 0.255902 0.234207 0.301677 0.238945 0.248611 0.229898 0.233617 0.234422 0.223739 0.228946 0.227328 0.258281 0.236871 0.00000 -9.97055 -9.95666 -9.92554 -9.92327 -9.91194 -9.91163 -9.91043 -9.91000 -9.90876 -9.90311 -1.02889 -0.95285 -0.84428 -0.78798 -0.76065 -0.71508 -0.68838 -0.67876 -0.62459 -0.59646 -0.55214 -0.53627 -0.52586 -0.49011 -0.47862 -0.46172 -0.43670 -0.42111 -0.41548 -0.40871 -0.40386 -0.39050 -0.37757 -0.37099 -0.36257 -0.35513 -0.34525 -0.33830 -0.32458 -0.31258 -0.30980 -0.30681 -0.30164 -0.29877 -0.29528 -0.27485 -0.24971 -0.23046 -0.22581 -0.07284 -0.04555 -0.04251 -0.01750 -0.01139 0.03541 0.06784 0.08446 0.08696 0.09298 0.09903 0.11384 0.11759 0.12615 0.13403 0.13675 0.14566 0.14684 0.15441 0.15812 0.16276 0.17653 0.18351 0.18603 0.18823 0.19597 0.21828 0.22469 0.23433 0.24918 0.25433 0.26110 0.26833 0.27627 0.28021 0.28903 0.29913 0.30472 0.30932 0.31937 0.33175 0.33715 0.34818 0.35337 0.35689 0.36421 0.37375 0.38427 0.39149 0.39841 0.40805 0.41225 0.42638 0.43165 0.45240 0.45415 0.46847 0.47599 0.48793 0.49782 0.51352 0.53220 0.54567 0.55354 0.58487 0.60002 0.61501 0.62767 0.64317 0.65114 0.68338 0.68926 0.70264 0.74445 0.76138 0.77841 0.79734 0.81153 0.82230 0.86690 0.88420 0.89998 0.91251 0.91612 0.92380 0.95218 0.98396 1.00761 1.02948 1.03923 1.06358 1.07126 1.08684 1.10362 1.11705 1.14733 1.15396 1.15943 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13242 0.85925 0.95367 0.89545 1.02537 1.18063 1.20531 0.21504 0.38158 0.40316 1.13255 0.85913 0.97869 0.85456 1.26131 1.06937 1.04291 0.39646 0.35061 0.26770 1.16045 0.82959 0.95451 0.75893 0.81665 0.90414 0.98351 0.22159 0.20388 0.17764 1.17426 0.81415 0.72160 0.72338 0.85875 0.94415 0.87187 0.07900 0.27755 0.14924 1.17428 0.81398 0.72969 0.62638 0.87228 0.92675 0.85294 0.04512 0.13131 0.03501 1.17440 0.81398 0.75433 0.39809 0.88294 0.89583 0.80244 -0.12944 -0.18940 0.10441 1.17464 0.81396 0.80353 0.25739 0.87709 0.75393 0.80160 0.05670 0.12989 0.09604 1.17440 0.81405 0.75145 0.55529 0.90744 0.89706 0.80625 0.09265 0.17067 0.24396 1.17440 0.81404 0.75377 0.55588 0.91017 0.90688 0.79283 0.08236 0.19265 0.19502 1.17442 0.81415 0.75596 0.51917 0.90483 0.90672 0.79133 0.04678 0.12858 0.18413 1.17442 0.81414 0.75625 0.52283 0.90445 0.90396 0.79442 0.03640 0.09810 0.22505 1.17442 0.81417 0.75558 0.53606 0.92336 0.88593 0.79224 0.15012 0.01191 0.19313 1.17464 0.81375 0.78572 0.32394 0.78588 0.83139 0.88939 0.21840 0.18105 0.13904 1.17446 0.81418 0.75248 0.61001 0.65649 0.94653 0.96697 0.04245 0.14612 0.15398 1.17422 0.81441 0.72774 0.67744 0.90388 0.89474 0.92294 0.17722 0.16508 0.20142 0.50989 0.23450 0.51052 0.25448 0.50177 0.19889 0.51629 0.25370 0.51462 0.24487 0.51600 0.25793 0.51569 0.25473 0.51568 0.25410 0.51537 0.25569 0.51045 0.25337 0.50639 0.27244 0.50821 0.24200 0.50758 0.25459 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.251880 -0.213270 -0.010894 -0.613938 -0.207735 0.492432 0.235215 -0.413205 -0.378008 -0.226064 -0.230015 -0.236942 -0.143195 -0.263653 -0.659109 0.255608 0.234997 0.299340 0.230013 0.240506 0.226073 0.229573 0.230226 0.228943 0.236180 0.221171 0.249796 0.237836 0.00000 3.14146948e-01 1.12696290e+00 6.24650971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7985 2.8645 1.5877 3.3710 -67.7999 -82.8450 -100.5025 5.8396 -0.2873 0.7677 15.9159 0.8708 -16.7867 5.8396 -0.2873 0.7677 44.3540 -88.2185 27.9885 -4.0226 5.1975 -24.5478 -6.7209 -20.0976 13.0860 -8.1374 -4148.1510 -570.1634 -628.1979 -69.9638 125.7533 -168.0873 -70.7168 89.3802 -103.1441 -824.0343 -967.1585 -200.5179 13.5211 32.7257 -46.9582 0 -669.3863642 8.265E-9 9.33E-6 11.8330696,0.6474166,-12.4804862,4.3415875,-0.2135916,0.5707357 C01 [X(C12H13N1O2)] 0.3141469 1.1269629 0.624651 @ -0.000037177 -0.000001858 0.000003199 -0.000004191 -0.000000552 -0.000000027 -0.000001001 -0.000000774 0.000001744 0.000012538 0.000007758 -0.000021450 -0.000038085 -0.000003548 0.000027069 0.000000345 0.000002167 -0.000000215 0.000028877 0.000006874 -0.000009680 -0.000002779 0.000000527 0.000002277 -0.000000699 0.000001267 -0.000000899 0.000001447 0.000001583 -0.000001056 0.000000436 0.000001561 0.000000278 0.000000445 0.000001494 -0.000001493 0.000012139 -0.000003077 -0.000009678 0.000036459 -0.000012663 0.000002219 -0.000004971 0.000006167 -0.000000580 -0.000001718 -0.000000031 0.000006142 -0.000001389 0.000001514 0.000002342 0.000002919 -0.000001067 -0.000004901 0.000000883 0.000000848 -0.000001813 -0.000001303 0.000000282 0.000000398 0.000000707 0.000001687 -0.000001644 -0.000000288 0.000001018 -0.000000058 0.000000083 0.000001407 -0.000000436 -0.000004572 -0.000003032 -0.000001776 -0.000001582 0.000000599 0.000001245 0.000000857 -0.000004393 0.000003714 0.000001170 -0.000002992 0.000002293 0.000000449 -0.000002764 0.000002788 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228103 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11110.inp" -scrdir="/scratch/" chk=000228103-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 000228103 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 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| 0.000110 0.000035 0.105269 0.032644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.548427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.1629010492 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337260 0.000000 3.845394 4.314324 0.000000 3.750182 2.892612 3.560753 0.000000 2.399708 2.487376 2.669990 1.564596 0.000000 4.916749 4.402989 3.898818 1.521084 2.564695 0.000000 1.385299 1.248814 3.495736 2.565927 1.547358 3.920761 0.000000 5.504409 5.245790 4.991214 2.550656 3.397508 1.418914 4.689845 0.000000 5.809426 5.285617 3.744150 2.558783 3.419682 1.418349 4.822886 2.440643 0.000000 6.762347 6.627647 5.775814 3.853905 4.636745 2.462290 6.022764 1.412838 2.823380 0.000000 7.012683 6.658637 4.737102 3.858183 4.652137 2.460199 6.126420 2.820275 1.412861 2.444671 0.000000 7.431656 7.238791 5.670031 4.368210 5.156634 2.847317 6.640771 2.448705 2.450332 1.414261 1.413956 0.000000 2.993008 3.364791 1.192898 2.525328 1.477207 3.101150 2.463092 4.146388 3.356155 5.129649 4.512911 5.285156 0.000000 1.502798 2.799695 5.051112 5.007986 3.808603 6.300402 2.461303 6.889608 7.203798 8.189447 8.455426 8.896942 4.335267 0.000000 2.491109 3.376588 4.998143 5.712520 4.497729 7.020590 3.214481 7.826494 7.696826 9.097336 8.985392 9.621748 4.589777 1.529838 0.000000 4.150092 2.795994 3.584365 1.103295 2.179968 2.182470 2.828087 3.420384 2.732560 4.608603 4.122072 4.891357 2.742709 5.249549 5.713144 0.000000 3.849010 2.772238 4.552499 1.105002 2.160931 2.172290 2.680820 2.699829 3.421938 4.091612 4.600061 4.870734 3.438214 4.951010 5.856482 1.772874 0.000000 2.494303 3.243968 3.186371 2.200317 1.107170 2.762011 2.154534 3.146032 3.757923 4.307760 4.772821 5.003804 2.092860 3.969640 4.884776 3.095791 2.550388 0.000000 5.230641 5.033113 5.502640 2.751372 3.460971 2.180333 4.508239 1.097792 3.436686 2.176313 3.918011 3.441116 4.510530 6.522265 7.623462 3.736249 2.490417 3.042341 0.000000 5.782668 5.106832 3.287838 2.765476 3.494534 2.179489 4.748408 3.436082 1.096565 3.919933 2.176114 3.441556 3.119610 7.096394 7.379742 2.538767 3.753955 4.089406 4.345164 0.000000 7.393248 7.374529 6.721861 4.727227 5.439624 3.452267 6.752420 2.177610 3.919198 1.095840 3.439140 2.180048 6.037939 8.787846 9.806449 5.554207 4.790693 4.956773 2.502885 5.015757 0.000000 7.794533 7.423253 5.072544 4.733050 5.461016 3.449301 6.914645 3.915863 2.175724 3.439024 1.095599 2.179655 5.084583 9.222684 9.618826 4.826857 5.550746 5.661379 5.013597 2.500761 4.346880 0.000000 8.456485 8.332275 6.557442 5.463897 6.214387 3.943013 7.712408 3.442481 3.443735 2.181418 2.181358 1.095698 6.269672 9.933468 10.656902 5.967965 5.946186 6.005587 4.346450 4.346483 2.513602 2.513633 0.000000 2.055843 3.782091 5.654969 5.717313 4.434987 6.892192 3.278258 7.315974 7.847881 8.558534 9.017735 9.339353 4.965039 1.101058 2.198570 6.105683 5.619074 4.336285 6.866342 7.837027 9.058180 9.815902 10.336644 0.000000 2.125928 2.485739 5.696027 5.001244 4.080819 6.392533 2.591684 6.944492 7.395196 8.307499 8.687922 9.095246 4.858337 1.104157 2.193533 5.185595 4.734225 4.318595 6.482434 7.313812 8.878496 9.502327 10.156845 1.810704 0.000000 3.444900 4.194202 6.080030 6.719354 5.554031 8.066151 4.196173 8.838826 8.775119 10.131226 10.075207 10.696699 5.695074 2.165917 1.105701 6.695124 6.773949 5.906305 8.572219 8.450409 10.810284 10.714511 11.736559 2.537369 2.558207 0.000000 2.804744 2.916903 4.715138 5.344041 4.319380 6.708288 3.039731 7.659411 7.287246 8.946338 8.628850 9.381096 4.343890 2.184032 1.102797 5.144715 5.542822 4.938979 7.546505 6.855431 9.734460 9.208825 10.434674 3.113055 2.519631 1.787785 0.000000 2.719377 4.042996 4.592893 5.968523 4.602753 7.132195 3.599975 7.950921 7.685001 9.131124 8.899700 9.562341 4.396464 2.182384 1.103178 6.016366 6.274174 4.909501 7.839709 7.345638 9.854415 9.467548 10.553981 2.551821 3.108843 1.790019 1.794948 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,12,10,11,8,9,4,13,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.1,14.1/rA:28OO1N1CCC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s3s5;s1;s14;s4;s4;s5;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5173895 0.2620074 0.2447977 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= 34807 LenC2= 6092 LenP2D= 20307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.13D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.101940925471 -668.998231508300 0.103709417170 -669.249241830115 -0.251010321814 -669.251227726890 -0.001985896775 -669.341603201434 -0.090375474545 -669.384609674763 -0.043006473329 -669.385819186987 -0.001209512224 -669.386322220934 -0.000503033948 -669.386338820788 -0.000016599854 -669.386382070448 -0.000043249660 -669.386381142164 0.000000928284 -669.386382517747 -0.000001375583 -669.386382474594 0.000000043153 -669.386382529906 -0.000000055312 -669.386382531789 -0.000000001883 -669.386382531933 -0.000000000144 -669.386382531955 -0.000000000023 -669.386382531960 -0.000000000005 -669.386382532 18 6.659967519958e+02 -3.357905474799e+03 1.123359439222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094573. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 2.21D+02 7.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.36D+02 3.40D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 1.38D+00 1.07D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.53D-03 4.57D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 1.23D-07 3.22D-05. 6 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 9.91D-12 3.56D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.71D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.938 6.808 129.428 -10.166 8.289 97.004 255.497 21.772 266.135 -29.965 20.016 192.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.400S Sun Jan 7 03:30:47 2018 -18.82497 -18.78356 -14.02112 -10.05333 -9.97412 -9.97056 -9.95667 -9.92553 -9.92327 -9.91194 -9.91163 -9.91043 -9.91000 -9.90877 -9.90311 -1.02889 -0.95285 -0.84429 -0.78798 -0.76065 -0.71508 -0.68839 -0.67876 -0.62459 -0.59646 -0.55214 -0.53627 -0.52586 -0.49011 -0.47862 -0.46173 -0.43670 -0.42111 -0.41548 -0.40872 -0.40386 -0.39050 -0.37757 -0.37099 -0.36257 -0.35513 -0.34525 -0.33830 -0.32458 -0.31258 -0.30981 -0.30681 -0.30164 -0.29878 -0.29529 -0.27485 -0.24971 -0.23046 -0.22582 -0.07284 -0.04555 -0.04251 -0.01751 -0.01139 0.03541 0.06784 0.08446 0.08696 0.09297 0.09903 0.11383 0.11760 0.12615 0.13403 0.13674 0.14571 0.14684 0.15441 0.15812 0.16276 0.17652 0.18351 0.18603 0.18823 0.19596 0.21828 0.22468 0.23434 0.24919 0.25434 0.26112 0.26834 0.27627 0.28025 0.28904 0.29912 0.30470 0.30931 0.31935 0.33174 0.33711 0.34817 0.35335 0.35687 0.36420 0.37374 0.38427 0.39148 0.39840 0.40801 0.41224 0.42634 0.43164 0.45236 0.45414 0.46849 0.47597 0.48792 0.49780 0.51350 0.53220 0.54567 0.55355 0.58490 0.60001 0.61501 0.62769 0.64318 0.65115 0.68339 0.68924 0.70264 0.74445 0.76139 0.77841 0.79734 0.81155 0.82231 0.86690 0.88421 0.89998 0.91251 0.91612 0.92379 0.95218 0.98396 1.00761 1.02948 1.03924 1.06358 1.07126 1.08682 1.10362 1.11706 1.14733 1.15395 1.15942 1.22168 1.23999 1.29845 1.32478 1.35441 1.41796 1.50151 1.65217 1.70850 22.30129 22.37938 22.47509 22.52415 22.53778 22.54890 22.60190 22.61495 22.64553 22.66576 22.67234 22.77409 31.48799 41.49073 41.52025 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.251873 -0.213244 -0.010837 -0.613932 -0.207718 0.492570 0.235201 -0.413292 -0.378103 -0.226063 -0.229997 -0.236946 -0.143272 -0.263838 -0.658952 0.255605 0.234994 0.299339 0.230001 0.240549 0.226064 0.229586 0.230224 0.228985 0.236229 0.221148 0.249765 0.237805 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 O O N C C C C C C C C C C C C -0.251873 -0.213244 -0.010837 -0.123334 0.091621 0.492570 0.235201 -0.183291 -0.137554 0.000002 -0.000411 -0.006722 -0.143272 0.201376 0.049767 0.00000 -3.85851030e-01 -1.20377451e+00 -4.00919461e-01 1.73937726e+02 6.80820572e+00 1.29428200e+02 -1.01658857e+01 8.28909757e+00 9.70036654e+01 -9.6627 -2.4804 -0.0005 0.0006 0.0008 5.0694 11.0314 27.7504 41.0308 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 -6.0747 27.7091 40.7634 49.7898 70.4682 83.8063 136.8143 159.4486 192.5911 219.3571 240.2997 297.8630 329.3381 352.6529 402.7260 423.5473 443.2203 483.2579 551.2286 571.0150 618.0779 637.9987 705.1593 719.4113 756.4822 777.8529 813.4741 821.3931 833.7462 854.0147 909.5562 930.2988 976.8950 982.6721 990.6615 997.0910 1012.6656 1027.3819 1047.7962 1084.9897 1095.8374 1121.9104 1157.7268 1172.8519 1177.9353 1190.0559 1219.7597 1249.2734 1278.1793 1292.5835 1323.4856 1330.9732 1354.8626 1383.6623 1395.3078 1442.0048 1457.5544 1463.9312 1468.0848 1483.7042 1485.6739 1594.3639 1615.9008 1644.8994 2194.9462 2996.3743 3015.3909 3021.0870 3033.2641 3084.2494 3091.7444 3098.5894 3112.2303 3124.7204 3125.4079 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