Gaussian 09 GINC-KIMIK2078 CBGUSER 000269590 EM64L-G09RevD.01 27-Feb-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 340.27519999999976 0 1 AuxInfo=1/0/N:25,14,15,18,19,10,11,20,24,23,12,16,13,22,17,21,9,8,4,6,7,5,2,3,1/E:(2,3)(4,5)(23,24)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s4s10;s10;s4;s12;s12;s1;s6s13;s14s16;s15s16;s13;s5s7s17;s5s9s20;s7;s6s23;s23;s10;s10;s11;s11;s4;s14;s15;s18;s19;s20;s24;s8;s8;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12747.inp" -scrdir="/scratch/" chk=000269590.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 000269590 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 32 16 16 14 14 14 14 14 14 12 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 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 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 23 23 24 25 25 25 2 3 8 16 11 13 30 21 22 17 24 21 23 37 38 22 42 43 11 12 26 27 28 29 14 15 17 20 18 31 19 32 18 19 21 33 34 22 35 24 25 36 39 40 41 1.4486 1.4487 1.7218 1.7245 1.476 1.3814 1.0232 1.3678 1.3718 1.3802 1.3234 1.4032 1.3298 1.0177 1.0177 1.3919 1.0043 1.0131 1.5424 1.5016 1.1103 1.1123 1.1147 1.1155 1.4043 1.4049 1.4555 1.396 1.396 1.089 1.3957 1.0887 1.3987 1.399 1.4439 1.0965 1.0964 1.4236 1.0824 1.4566 1.4899 1.0932 1.0996 1.0996 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 8 11 11 13 21 17 21 1 1 37 22 22 42 11 11 11 12 12 26 4 4 4 10 10 28 10 10 14 4 4 17 12 12 18 12 12 19 1 1 18 6 6 13 14 14 16 15 15 16 13 13 22 5 5 7 5 5 9 7 7 24 6 6 23 23 23 23 39 39 40 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 8 16 8 16 16 13 30 30 22 24 23 37 38 38 42 43 43 12 26 27 26 27 27 10 28 29 28 29 29 14 15 15 17 20 20 18 31 31 19 32 32 18 19 19 13 21 21 16 33 33 16 34 34 22 35 35 7 17 17 9 20 20 24 25 25 23 36 36 39 40 41 40 41 41 121.2768 105.6108 109.4776 105.6123 109.4654 103.8804 123.042 116.4885 118.3787 117.0664 117.7907 117.9977 118.0147 118.0124 108.9167 119.5125 118.1809 115.9037 110.3866 110.3112 109.771 110.679 111.0712 104.4788 111.6652 108.1189 110.0805 110.3025 110.0763 106.4454 120.1876 120.0962 119.7153 118.539 123.2664 118.1535 120.0039 120.1747 119.8193 120.007 120.1761 119.8153 120.0096 120.005 119.9837 120.2449 121.5591 118.1956 120.1465 119.7517 120.0985 120.1404 119.7563 120.1 119.2424 121.0964 119.6605 117.7913 123.0027 119.2055 115.1926 124.2958 120.4611 121.6878 118.7116 119.6005 121.7483 118.2426 120.0091 111.3948 111.3892 111.7714 107.9869 107.0193 107.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 2 3 3 16 16 2 2 3 3 8 8 13 13 13 30 30 30 11 11 30 30 22 22 21 21 24 24 17 17 23 23 21 21 42 42 43 43 12 12 12 26 26 26 27 27 27 11 11 26 26 27 27 10 10 15 15 10 10 14 14 4 4 20 20 4 4 17 17 12 12 31 31 12 12 32 32 1 1 19 19 1 1 18 18 6 6 13 13 13 13 35 35 7 7 25 25 7 7 7 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 8 8 8 8 8 8 16 16 16 16 16 16 11 11 11 11 11 11 13 13 13 13 21 21 22 22 17 17 24 24 21 21 23 23 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 37 38 37 38 37 38 18 19 18 19 18 19 10 28 29 10 28 29 17 20 17 20 7 17 9 20 13 21 23 36 5 17 24 25 5 20 5 20 4 28 29 4 28 29 4 28 29 14 15 14 15 14 15 18 31 18 31 19 32 19 32 6 21 6 21 22 35 22 35 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 5 7 5 7 5 9 5 9 6 36 6 36 39 40 41 39 40 41 -2.3931 131.953 -132.0201 2.326 112.7999 -112.854 -156.8881 22.6377 -21.7282 157.7975 90.6902 -89.784 -79.6479 158.8308 42.9329 83.6153 -37.9061 -153.8039 170.9842 -11.3941 8.0189 -174.3594 -179.1107 1.166 175.399 -2.02 179.4768 -0.744 -0.1777 179.8501 179.5543 -0.7115 -0.1817 179.9023 160.4558 -22.0178 9.6727 -172.801 179.5713 -60.1795 56.9881 -57.7954 62.4537 179.6213 56.8085 177.0577 -65.7747 -95.7429 83.915 141.8395 -38.5026 26.2565 -154.0856 179.5714 -0.96 -0.0878 179.3808 -179.5471 0.9179 0.1123 -179.4226 -4.3187 175.8948 177.9367 -1.8499 -176.5199 3.7731 1.1104 -178.5965 -0.292 179.0577 -179.7625 -0.4127 0.2428 -179.096 179.7794 0.4406 -179.8266 0.8259 0.6475 -178.7 179.8513 -0.8122 -0.6228 178.7137 -179.0593 1.2211 0.7243 -178.9954 0.8802 -176.4103 -179.4086 3.301 0.6736 -179.3547 -179.4112 0.5606 119.5651 -119.7949 -0.1033 -60.3527 60.2873 179.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 13613 LenP2D= 41950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.06D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00233 0.00501 0.00804 0.00884 0.00930 0.01282 0.01399 0.01480 0.01527 0.01582 0.01624 0.01740 0.01749 0.01805 0.01834 0.01861 0.01901 0.01923 0.01981 0.02015 0.02053 0.02078 0.02092 0.02110 0.02126 0.02127 0.02162 0.02245 0.02401 0.03424 0.03957 0.04015 0.04227 0.05410 0.05516 0.07304 0.07479 0.09123 0.09546 0.10201 0.10683 0.11382 0.12687 0.12913 0.13474 0.15791 0.15846 0.15946 0.15992 0.15992 0.15997 0.15999 0.16002 0.16003 0.16012 0.16038 0.16158 0.16228 0.17092 0.18346 0.20670 0.21953 0.22000 0.22249 0.22852 0.23337 0.23550 0.23767 0.24844 0.24864 0.24957 0.25000 0.25006 0.25042 0.25055 0.25272 0.25768 0.26331 0.26883 0.28665 0.32066 0.32137 0.32349 0.32567 0.32968 0.33143 0.33418 0.33740 0.33866 0.34080 0.34092 0.34465 0.34938 0.34943 0.34989 0.35734 0.35934 0.37264 0.38450 0.41100 0.41529 0.41820 0.43828 0.43968 0.44658 0.44702 0.45078 0.45106 0.45484 0.45869 0.46531 0.46598 0.47068 0.47832 0.49044 0.49325 0.50465 0.51596 0.58070 0.59668 0.65710 0.96519 RFO step: Lambda=-3.51448010D-08. 1 2 3 0.00195874 0.00000153 0.00000000 0.00000092 0.00000012 0.00000012 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.07902 3.07908 3.48465 3.55494 2.75463 2.59970 1.94034 2.59197 2.57502 2.59522 2.55120 2.62788 2.56141 1.95407 1.95413 2.61349 1.91875 1.92412 2.96043 2.86709 2.08872 2.08878 2.08846 2.09278 2.68430 2.68412 2.75269 2.65380 2.66758 2.07203 2.66747 2.07164 2.65145 2.65153 2.73039 2.06858 2.06855 2.72133 2.06781 2.71913 2.85833 2.06893 2.09037 2.09033 2.07965 2.15861 1.85815 1.88017 1.85212 1.88105 1.80272 2.18679 2.10822 1.98569 2.03694 2.04052 2.05528 1.88255 1.87985 1.97317 2.13466 2.04871 2.09958 1.94319 1.88652 1.89186 1.93391 1.93480 1.87117 1.97686 1.89529 1.91826 1.90263 1.90637 1.86077 2.10588 2.10388 2.07285 2.03221 2.20342 2.04752 2.11550 2.08682 2.08077 2.11522 2.08653 2.08136 2.06223 2.06252 2.15803 2.06510 2.13686 2.08122 2.05214 2.12839 2.10225 2.05248 2.12778 2.10254 2.07391 2.12234 2.08688 2.05639 2.14376 2.08304 2.01019 2.18293 2.09006 2.12417 2.05423 2.10478 2.12650 2.04846 2.10823 1.94239 1.94200 1.90780 1.87110 1.89975 1.89973 0.07536 2.21042 -2.25322 -0.11816 2.05333 -2.09480 -2.74154 0.37028 -0.37576 2.73606 1.57974 -1.59163 -1.41346 2.75353 0.72416 1.64756 -0.46864 -2.49801 3.08893 -0.06219 0.02296 -3.12816 -3.13958 0.00305 -3.13960 0.00512 -3.14110 -0.00098 0.00029 3.14132 -3.14023 0.00036 -0.00105 3.14127 3.12255 -0.02199 0.00421 -3.14033 3.12744 -1.04368 0.98323 -1.02783 1.08424 3.11115 0.99485 3.10691 -1.14936 -1.55621 1.54853 2.62677 -0.55167 0.55136 -2.62708 3.09346 -0.06378 -0.01193 3.11401 -3.09431 0.05993 0.01113 -3.11782 -0.01735 3.12567 3.13289 -0.00728 -3.11741 0.01314 0.01458 -3.13805 -0.00064 3.11073 -3.12664 -0.01527 0.00220 -3.10944 3.13119 0.01955 3.12513 0.01328 0.01506 -3.09678 -3.12589 -0.01380 -0.01583 3.09626 3.14122 0.00068 -0.00186 3.14079 -0.01443 3.13042 3.13797 -0.00037 0.00075 -3.14026 -3.14159 0.00059 2.09971 -2.09787 0.00079 -1.04116 1.04444 -3.14008 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00007 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 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-0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00013 -0.00001 -0.00025 0.00016 0.00006 -0.00003 0.00006 0.00002 0.00002 0.00001 0.00000 0.00031 0.00014 0.00040 0.00000 -0.00001 0.00003 -0.00007 0.00002 0.00004 0.00002 0.00004 -0.00004 0.00003 0.00001 0.00006 -0.00012 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00008 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00175 -0.00100 -0.00158 -0.00083 -0.00169 -0.00094 -0.00064 -0.00057 -0.00061 -0.00054 -0.00081 -0.00074 -0.00010 0.00002 -0.00006 0.00073 0.00085 0.00078 0.00062 0.00036 -0.00016 -0.00043 -0.00013 -0.00002 0.00004 -0.00006 -0.00010 -0.00007 0.00011 0.00001 -0.00003 -0.00012 0.00016 -0.00017 0.00116 0.00125 -0.00024 -0.00015 0.00039 0.00033 0.00029 0.00037 0.00032 0.00028 0.00036 0.00031 0.00027 0.00220 0.00216 0.00221 0.00217 0.00223 0.00219 -0.00001 0.00000 0.00003 0.00003 0.00003 -0.00006 -0.00001 -0.00010 -0.00012 -0.00015 0.00011 0.00009 0.00011 -0.00003 -0.00016 -0.00030 -0.00003 0.00004 -0.00003 0.00004 0.00000 -0.00002 0.00009 0.00006 0.00009 0.00002 0.00001 -0.00006 -0.00007 -0.00005 0.00000 0.00002 -0.00002 0.00008 0.00001 0.00011 0.00015 0.00005 0.00029 0.00019 -0.00016 -0.00006 0.00018 0.00029 0.00049 0.00050 0.00048 0.00015 0.00017 0.00014 3.07899 3.07904 3.48434 3.55460 2.75461 2.59969 1.94035 2.59198 2.57504 2.59525 2.55120 2.62791 2.56140 1.95389 1.95396 2.61348 1.91871 1.92410 2.96048 2.86704 2.08870 2.08879 2.08847 2.09283 2.68430 2.68409 2.75272 2.65379 2.66753 2.07202 2.66745 2.07163 2.65146 2.65152 2.73036 2.06858 2.06855 2.72131 2.06779 2.71913 2.85834 2.06892 2.09035 2.09032 2.07964 2.15854 1.85828 1.88016 1.85187 1.88121 1.80278 2.18676 2.10828 1.98571 2.03695 2.04053 2.05527 1.88286 1.87999 1.97358 2.13466 2.04870 2.09962 1.94312 1.88653 1.89190 1.93393 1.93484 1.87113 1.97689 1.89530 1.91832 1.90251 1.90635 1.86080 2.10585 2.10391 2.07285 2.03222 2.20341 2.04752 2.11549 2.08684 2.08075 2.11521 2.08653 2.08138 2.06231 2.06250 2.15796 2.06510 2.13686 2.08123 2.05218 2.12835 2.10226 2.05253 2.12776 2.10251 2.07392 2.12233 2.08689 2.05641 2.14374 2.08304 2.01016 2.18292 2.09009 2.12419 2.05422 2.10478 2.12649 2.04846 2.10824 1.94236 1.94198 1.90782 1.87113 1.89976 1.89971 0.07362 2.20942 -2.25480 -0.11900 2.05164 -2.09573 -2.74218 0.36971 -0.37637 2.73551 1.57893 -1.59236 -1.41356 2.75355 0.72410 1.64829 -0.46779 -2.49723 3.08955 -0.06183 0.02280 -3.12859 -3.13970 0.00303 -3.13956 0.00506 -3.14120 -0.00105 0.00040 3.14133 -3.14026 0.00024 -0.00088 3.14110 3.12370 -0.02074 0.00397 -3.14048 3.12782 -1.04334 0.98353 -1.02746 1.08456 3.11143 0.99520 3.10722 -1.14909 -1.55402 1.55069 2.62898 -0.54950 0.55359 -2.62489 3.09345 -0.06378 -0.01190 3.11405 -3.09428 0.05986 0.01111 -3.11792 -0.01748 3.12551 3.13300 -0.00719 -3.11731 0.01311 0.01442 -3.13835 -0.00067 3.11077 -3.12668 -0.01523 0.00220 -3.10946 3.13128 0.01961 3.12522 0.01330 0.01508 -3.09684 -3.12597 -0.01385 -0.01583 3.09628 3.14120 0.00076 -0.00185 3.14090 -0.01428 3.13047 3.13826 -0.00018 0.00059 -3.14032 -3.14140 0.00087 2.10020 -2.09737 0.00127 -1.04101 1.04461 -3.13994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.007727 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.228863e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 23 23 24 25 25 25 2 3 8 16 11 13 30 21 22 17 24 21 23 37 38 22 42 43 11 12 26 27 28 29 14 15 17 20 18 31 19 32 18 19 21 33 34 22 35 24 25 36 39 40 41 1.6293 1.6294 1.844 1.8812 1.4577 1.3757 1.0268 1.3716 1.3626 1.3733 1.35 1.3906 1.3554 1.034 1.0341 1.383 1.0154 1.0182 1.5666 1.5172 1.1053 1.1053 1.1052 1.1075 1.4205 1.4204 1.4567 1.4043 1.4116 1.0965 1.4116 1.0963 1.4031 1.4031 1.4449 1.0946 1.0946 1.4401 1.0942 1.4389 1.5126 1.0948 1.1062 1.1062 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 8 11 11 13 21 17 21 1 1 37 22 22 42 11 11 11 12 12 26 4 4 4 10 10 28 10 10 14 4 4 17 12 12 18 12 12 19 1 1 18 6 6 13 14 14 16 15 15 16 13 13 22 5 5 7 5 5 9 7 7 24 6 6 23 23 23 23 39 39 40 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 8 16 8 16 16 13 30 30 22 24 23 37 38 38 42 43 43 12 26 27 26 27 27 10 28 29 28 29 29 14 15 15 17 20 20 18 31 31 19 32 32 18 19 19 13 21 21 16 33 33 16 34 34 22 35 35 7 17 17 9 20 20 24 25 25 23 36 36 39 40 41 40 41 41 123.6791 106.4639 107.726 106.1186 107.7764 103.2882 125.2938 120.7922 113.7715 116.708 116.9131 117.7587 107.8621 107.7075 113.0544 122.307 117.3824 120.2972 111.3366 108.0894 108.3955 110.8049 110.8559 107.2102 113.2657 108.5921 109.908 109.0124 109.2268 106.6144 120.6583 120.5432 118.7656 116.4371 126.2468 117.314 121.2091 119.5657 119.2192 121.1933 119.5495 119.2533 118.1571 118.1735 123.6457 118.3216 122.4333 119.245 117.5788 121.948 120.4503 117.5984 121.9126 120.4666 118.8264 121.6012 119.5694 117.8226 122.8282 119.3492 115.1753 125.0729 119.7515 121.7062 117.6987 120.595 121.8394 117.368 120.7925 111.2905 111.2686 109.3092 107.2061 108.8474 108.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 3 3 16 16 2 2 3 3 8 8 13 13 13 30 30 30 11 11 30 30 22 22 21 21 24 24 17 17 23 23 21 21 42 42 43 43 12 12 12 26 26 26 27 27 27 11 11 26 26 27 27 10 10 15 15 10 10 14 14 4 4 20 20 4 4 17 17 12 12 31 31 12 12 32 32 1 1 19 19 1 1 18 18 6 6 13 13 13 13 35 35 7 7 25 25 7 7 7 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 8 8 8 8 8 8 16 16 16 16 16 16 11 11 11 11 11 11 13 13 13 13 21 21 22 22 17 17 24 24 21 21 23 23 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 37 38 37 38 37 38 18 19 18 19 18 19 10 28 29 10 28 29 17 20 17 20 7 17 9 20 13 21 23 36 5 17 24 25 5 20 5 20 4 28 29 4 28 29 4 28 29 14 15 14 15 14 15 18 31 18 31 19 32 19 32 6 21 6 21 22 35 22 35 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 5 7 5 7 5 9 5 9 6 36 6 36 39 40 41 39 40 4.318 126.6478 -129.1 -6.7701 117.6471 -120.023 -157.0788 21.2155 -21.5297 156.7646 90.5123 -91.1934 -80.9851 157.7654 41.4911 94.3984 -26.8511 -143.1254 176.9829 -3.5631 1.3157 -179.2303 -179.8845 0.175 -179.8859 0.2931 -179.9717 -0.0562 0.0165 179.9843 -179.9221 0.0206 -0.0599 179.9817 178.9087 -1.26 0.2411 -179.9276 179.189 -59.7984 56.3351 -58.8903 62.1222 178.2558 57.0005 178.0131 -65.8534 -89.1645 88.7244 150.5027 -31.6084 31.5905 -150.5205 177.2422 -3.6543 -0.6837 178.4198 -177.2908 3.4336 0.6376 -178.638 -0.9942 179.0875 179.5013 -0.417 -178.6145 0.753 0.8352 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74090 1.22759 0.97475 1.00649 1.15748 0.38681 1.80107 1.79955 1.79874 0.20782 0.20775 0.20826 0.76642 0.74653 0.73391 0.46089 0.29307 0.35032 1.13253 0.85906 0.95708 1.01719 1.16756 1.05009 1.19607 0.41040 0.32297 0.44975 1.13253 0.85906 0.95706 1.01699 1.23338 1.14244 1.03803 0.45720 0.41065 0.31616 1.15907 0.83121 0.81406 0.74294 0.94569 1.05251 1.12441 0.09065 0.24289 0.35588 1.15969 0.83038 0.88015 0.74782 1.00349 0.97206 0.97173 0.04732 0.12278 0.27373 1.15969 0.83035 0.88280 0.73845 1.06595 0.96491 0.91063 0.06501 0.12710 0.26757 1.15980 0.83020 0.89341 0.76080 1.02881 0.97078 0.91555 0.09565 0.07171 0.23445 1.15926 0.83119 0.82508 0.80015 1.19618 0.94806 0.96833 0.58294 0.23591 0.27136 1.15911 0.83124 0.82432 0.75828 1.01381 1.01080 1.11914 0.19352 0.27853 0.42632 1.17423 0.81413 0.72207 0.69149 0.87221 0.91983 0.89780 0.09273 0.22551 0.16152 1.17435 0.81423 0.73213 0.65269 0.77297 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AuxInfo=1/0/N:25,14,15,18,19,10,11,20,24,23,12,16,13,22,17,21,9,8,4,6,7,5,2,3,1/E:(2,3)(4,5)(23,24)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s4s10;s10;s4;s12;s12;s1;s6s13;s14s16;s15s16;s13;s5s7s17;s5s9s20;s7;s6s23;s23;s10;s10;s11;s11;s4;s14;s15;s18;s19;s20;s24;s8;s8;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629348 0.000000 1.629381 2.872991 0.000000 8.328128 9.054327 9.053518 0.000000 11.415359 12.441852 11.647051 4.274344 0.000000 11.002283 11.633688 11.726612 2.720856 3.728193 0.000000 12.887881 13.723703 13.332446 4.855665 2.365506 2.863479 0.000000 1.843998 2.785342 2.779121 8.607362 11.760785 11.304992 13.229050 0.000000 10.326880 11.550561 10.283681 4.916589 2.317930 5.523193 4.683345 10.667012 0.000000 6.194926 6.868329 6.870105 2.526478 5.861370 4.970399 6.890544 6.857907 5.715571 0.000000 6.884980 7.643898 7.649165 1.457689 5.310852 4.167118 6.230214 7.156540 5.382008 1.566591 0.000000 4.678460 5.397806 5.398911 3.851610 7.130917 6.429107 8.339115 5.422413 6.615365 1.517198 2.546703 0.000000 9.155922 10.016072 9.688757 1.375701 2.902507 2.430233 3.771025 9.467320 3.710679 3.327184 2.516875 4.680366 0.000000 4.139503 5.213936 4.491266 4.678298 7.322252 7.294411 8.865130 4.899115 6.351613 2.552941 3.387483 1.420471 5.230996 0.000000 4.139789 4.489576 5.214439 4.683238 8.363172 7.169405 9.361560 4.904353 7.994469 2.551398 3.381839 1.420374 5.734592 2.444800 0.000000 1.881195 2.839034 2.839965 6.489906 9.646458 9.147571 11.043561 2.921281 8.721303 4.313731 5.063400 2.797389 7.322535 2.407335 2.407570 0.000000 10.557229 11.349941 11.117726 2.408062 2.473399 1.373333 2.447656 10.876176 4.149977 4.566517 3.799032 6.005115 1.456659 6.642647 6.971464 8.707816 0.000000 2.828187 4.088197 3.100479 5.981404 8.656665 8.643483 10.252364 3.687085 7.524873 3.855873 4.611179 2.467472 6.592165 1.411621 2.835732 1.403088 8.017906 0.000000 2.828454 3.098319 4.088121 5.985439 9.563396 8.537085 10.689572 3.694480 8.970559 3.854661 4.607141 2.467145 7.003232 2.835313 1.411563 1.403128 8.295625 2.473657 0.000000 8.959181 9.996560 9.267491 2.479775 2.487111 3.689451 4.197590 9.285004 2.441951 3.617669 3.049632 4.747779 1.404333 4.911029 6.008420 7.193710 2.443635 6.237684 7.143808 0.000000 11.566666 12.457482 11.976652 3.730024 1.371614 2.470238 1.390614 11.903929 3.567447 5.675131 5.014820 7.077631 2.503186 7.527291 8.166699 9.737763 1.444862 8.904784 9.457770 2.806986 0.000000 10.192787 11.290631 10.360727 3.755190 1.362640 4.140657 3.594653 10.531906 1.383001 4.967624 4.483634 6.088452 2.448696 6.120570 7.390970 8.468745 2.767339 7.413989 8.505034 1.440068 2.327691 0.000000 13.227102 13.933649 13.815664 4.971223 3.592617 2.437746 1.355441 13.556200 5.886378 7.127191 6.421219 8.615616 4.187130 9.329215 9.479593 11.363853 2.730740 10.716698 10.849451 4.973721 2.350916 4.678606 0.000000 12.339514 12.940684 13.060877 4.070747 4.130974 1.350035 2.440846 12.648876 6.239205 6.271073 5.516476 7.747319 3.652252 8.616142 8.462882 10.481085 2.321006 9.976086 9.842523 4.764614 2.759362 4.897934 1.438903 0.000000 14.710843 15.379194 15.313429 6.444378 4.820814 3.811689 2.455812 15.043410 7.138163 8.585770 7.899589 10.084135 5.699604 10.825514 10.906645 12.843745 4.243089 12.216047 12.288893 6.452123 3.731940 6.028612 1.512563 2.563933 0.000000 6.680509 7.118142 7.470025 2.760680 6.249009 4.812421 6.945045 7.449253 6.422313 1.105302 2.179725 2.171371 3.679662 3.420080 2.708592 4.830494 4.672019 4.608618 4.101831 4.256318 5.863940 5.542905 7.004790 6.037032 8.392799 0.000000 6.682498 7.470977 7.122095 2.751269 5.209017 4.943919 6.450207 7.448671 4.906039 1.105333 2.183774 2.172037 3.081908 2.711683 3.419577 4.832270 4.305710 4.105022 4.608721 3.061818 5.200655 4.266757 6.852963 6.189545 8.312773 1.779443 0.000000 6.717771 7.333570 7.685454 2.091293 6.227218 4.567564 6.918656 6.841120 6.409774 2.191722 1.105165 2.783347 3.364650 3.795364 3.153247 4.976763 4.478130 4.810831 4.316489 4.061931 5.795583 5.479594 6.940701 5.880817 8.367384 2.514182 3.091925 0.000000 6.674612 7.634820 7.306597 2.109668 5.226642 4.747318 6.469171 6.785346 4.920815 2.196204 1.107454 2.760270 2.740143 3.142003 3.752480 4.936628 4.139288 4.292301 4.762875 2.822562 5.169858 4.222787 6.833852 6.080334 8.333868 3.093048 2.548544 1.774191 0.000000 8.909417 9.493289 9.753495 1.026782 4.729489 2.217733 4.805818 9.178527 5.725200 3.132895 2.170615 4.459716 2.021287 5.463078 5.061541 7.080885 2.465363 6.727404 6.401851 3.340350 3.905705 4.465827 4.637676 3.516454 6.028646 3.026709 3.495088 2.383700 2.983833 0.000000 4.997345 6.185939 5.078167 4.569852 6.584806 7.070829 8.317747 5.690759 5.402939 2.758541 3.476371 2.181054 4.833454 1.096470 3.439461 3.403527 6.242164 2.169342 3.931637 4.252677 6.954572 5.324380 8.920173 8.359695 10.417036 3.743110 2.505846 4.143929 3.052848 5.470884 0.000000 4.997807 5.076777 6.186445 4.577244 8.507377 6.838536 9.233454 5.697685 8.431161 2.755571 3.464666 2.180623 5.759038 3.439211 1.096267 3.403759 6.848988 3.931902 2.169493 6.275166 8.135904 7.671723 9.196811 8.075476 10.565576 2.501852 3.741301 3.036822 4.097092 4.733003 4.346782 0.000000 2.934042 4.406106 2.635189 6.765905 9.040856 9.407062 10.806759 3.714329 7.656673 4.748034 5.443557 3.468496 7.229055 2.196869 3.929712 2.173396 8.667941 1.094646 3.455262 6.687417 9.435210 7.739750 11.376115 10.730495 12.880810 5.569039 4.827484 5.727542 4.971780 7.582962 2.526295 5.025700 0.000000 2.934774 2.632107 4.405458 6.772081 10.523008 9.234803 11.526245 3.727695 10.024102 4.746134 5.437510 3.467962 7.878292 3.929265 2.196433 2.173590 9.115017 3.455349 1.094629 8.124284 10.336557 9.507313 11.594729 10.511609 13.001702 4.823188 5.568359 4.988470 5.674385 7.070868 5.025368 2.526139 4.342116 0.000000 8.021141 9.141988 8.255169 2.796792 3.450603 4.606342 5.289156 8.340130 2.677950 3.220515 2.805265 4.072619 2.186312 4.004142 5.402855 6.311358 3.458048 5.273396 6.412692 1.094240 3.898744 2.196903 6.055721 5.766091 7.540819 4.079304 2.655193 3.841779 2.296989 3.793850 3.271404 5.838160 5.652822 7.437998 0.000000 12.812040 13.300823 13.634883 4.685386 5.225720 2.092890 3.425917 13.108034 7.319628 6.821381 6.074194 8.269389 4.520954 9.254354 8.833446 10.968935 3.309335 10.583863 10.213549 5.733720 3.854119 5.967693 2.209534 1.094830 2.792721 6.452886 6.865743 6.274353 6.738469 3.942129 9.101010 8.323095 11.401066 10.791764 6.687969 0.000000 2.374723 2.687571 3.491802 9.173677 12.532592 11.830833 13.891710 1.034048 11.547980 7.461772 7.732188 6.041502 10.125061 5.698869 5.317094 3.566428 11.501043 4.541654 4.046535 10.049737 12.594599 11.339790 14.139724 13.162022 15.608074 7.951287 8.143423 7.293538 7.447268 9.659472 6.564481 5.966678 4.677159 3.796828 9.147663 13.551035 0.000000 2.372680 3.480720 2.678598 9.205549 12.096986 11.918504 13.693764 1.034078 10.834630 7.490095 7.767138 6.067282 9.964396 5.340694 5.722786 3.583286 11.396715 4.065189 4.561357 9.652702 12.343863 10.824796 14.103033 13.265968 15.602315 8.168462 7.979881 7.540114 7.280155 9.846080 5.991151 6.587588 3.809521 4.693593 8.657542 13.781594 1.725123 0.000000 14.979381 15.555479 15.612120 6.821052 5.507382 4.161698 3.197514 15.411731 7.803714 8.802382 8.259513 10.316022 6.183189 11.136986 11.071000 13.101838 4.751502 12.533268 12.473958 7.012396 4.386314 6.670814 2.174054 2.882847 1.106176 8.480029 8.539492 8.702279 8.808660 6.322769 10.779371 10.657256 13.241746 13.142864 8.084840 2.848376 15.949064 16.014375 0.000000 15.140765 15.792088 15.815458 6.815931 5.505720 4.162211 3.196645 15.361998 7.801706 9.099631 8.268102 10.572303 6.182910 11.352297 11.327081 13.291281 4.751034 12.717829 12.695175 7.014265 4.385393 6.669928 2.173762 2.883750 1.106154 8.911224 8.931401 8.623034 8.686958 6.319904 10.992316 10.944820 13.405709 13.367828 8.087352 2.850672 15.886582 15.934576 1.780761 0.000000 15.264425 16.009586 15.770719 7.071222 4.740337 4.581476 2.511699 15.608767 7.006819 9.163217 8.507902 10.652833 6.160723 11.285194 11.569823 13.402543 4.735119 12.681374 12.938322 6.705945 3.900520 6.051309 2.144712 3.462872 1.100503 9.050255 8.781573 9.067704 8.847486 6.781097 10.782866 11.305690 13.276605 13.704696 7.798806 3.851220 16.223369 16.115343 1.794787 1.794757 0.000000 9.602915 10.895062 9.464998 5.090905 3.263450 6.143363 5.618727 9.931223 1.015359 5.515285 5.277659 6.207167 4.061227 5.750558 7.607461 8.082750 4.784214 6.824145 8.465623 2.669333 4.422101 2.108235 6.768747 6.991552 8.073032 6.341328 4.705461 6.302997 4.676395 6.001208 4.744051 8.160697 6.853866 9.540920 2.472416 8.049617 10.845996 10.036346 8.721721 8.716732 7.989208 0.000000 11.293133 12.531218 11.190627 5.785246 2.453128 6.040772 4.703088 11.638352 1.018199 6.683628 6.353431 7.611592 4.506141 7.334363 8.993608 9.708359 4.691013 8.489995 9.974579 3.350404 3.819626 2.060274 6.003414 6.575284 7.107577 7.341519 5.844016 7.374085 5.917934 6.525340 6.362871 9.415076 8.576127 11.030198 3.689485 7.669800 12.531579 11.774356 7.800254 7.796264 6.820384 1.763744 0.000000 0.6009835 0.0572992 0.0535190 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= 266 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 13412 LenP2D= 41352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.14D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 266 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1495.14598233896 -1495.37225166298 -0.226269324014 -1495.60119682185 -0.228945158877 -1494.38118169969 1.220015122162 -1495.69737508265 -1.316193382963 -1495.80965116316 -0.112276080506 -1495.81107357438 -0.001422411220 -1495.81136531784 -0.000291743459 -1495.81145643004 -0.000091112204 -1495.81146145483 -0.000005024789 -1495.81156010387 -0.000098649043 -1495.81157271567 -0.000012611797 -1495.81156923403 0.000003481640 -1495.81157318738 -0.000003953352 -1495.81157329916 -0.000000111778 -1495.81157330212 -0.000000002954 -1495.81157330221 -0.000000000097 -1495.81157330230 -0.000000000083 -1495.81157330227 0.000000000027 -1495.81157330 19 1.491351144651e+03 -7.802774551511e+03 2.666019737514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33578219e-01 -3.43006340e-01 1.48203696e+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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 7 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 0.064551109 -0.049520074 0.078744352 -0.091477976 0.152199989 0.045715062 -0.036442779 -0.093254897 -0.153586869 -0.010254267 -0.001067083 -0.000635810 -0.003851898 -0.003112529 -0.003065749 -0.024497858 -0.006103727 0.002284096 -0.009672693 -0.017965412 -0.009391456 -0.007579751 -0.030059028 0.034899238 0.003525627 0.003507916 0.007351201 0.003830799 0.005939931 -0.010735077 0.010694376 -0.001736322 0.009430031 0.009797359 0.004452133 -0.004345237 0.001576315 0.010763864 0.012378904 -0.000960850 -0.000868897 0.000034750 -0.001128291 -0.000149556 0.000519273 0.059258463 0.012636325 0.000601513 0.001204070 -0.000925123 -0.001692664 -0.005901948 -0.014869783 -0.008930897 -0.010904000 0.009528814 0.010829902 0.001526826 -0.002857995 -0.003291498 0.002063297 0.001455151 0.000899523 0.015473715 -0.000552047 -0.007654123 -0.008431710 0.013113597 0.010228204 0.021123004 0.000288238 -0.004557042 0.015382634 -0.000985121 -0.003865865 -0.000222100 -0.002237273 0.004517213 -0.001604721 -0.002161255 0.004438067 0.001781969 -0.001630715 -0.005156371 0.001210470 0.006376126 0.000772774 0.007866894 -0.001914591 -0.001096966 0.002935928 -0.001741989 -0.002838689 0.001688674 0.003942507 0.001936975 -0.001689304 0.000975233 0.000317391 -0.001196049 -0.000789758 -0.001170986 -0.006630718 -0.003138358 -0.000949647 0.000048314 0.001559883 0.000876580 0.001037762 0.013142987 0.004584065 0.005331378 -0.006357243 -0.011185411 -0.000015842 0.005068511 0.000203738 0.000889414 0.002426422 0.004360904 -0.004708186 -0.000918264 0.000409262 -0.013390752 -0.004338031 0.000416057 0.007763296 0.001877444 -0.002598717 0.153586869 0.026581725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1495.88575668421 -1495.88582938883 -0.000072704614 -1495.88582543673 0.000003952096 -1495.88582999180 -0.000004555065 -1495.88582996276 0.000000029036 -1495.88583007413 -0.000000111367 -1495.88583008110 -0.000000006970 -1495.88583008116 -0.000000000064 -1495.88583008126 -0.000000000099 -1495.88583008135 -0.000000000090 -1495.88583008 10 1.489684934597e+03 -7.714269138887e+03 2.623153765362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.316303 -18.774599 -18.774554 -14.038288 -14.030522 -14.020637 -14.018758 -13.999488 -13.979149 -9.988170 -9.970438 -9.970285 -9.969216 -9.958994 -9.954069 -9.949822 -9.947058 -9.946197 -9.945899 -9.939945 -9.939771 -9.939038 -9.925723 -9.913655 -9.892977 -7.907091 -5.926744 -5.925694 -5.924090 -0.987901 -0.912464 -0.892101 -0.879590 -0.876806 -0.834734 -0.826102 -0.819605 -0.807670 -0.753797 -0.725883 -0.713177 -0.708062 -0.689296 -0.656493 -0.639647 -0.607125 -0.601978 -0.587246 -0.574984 -0.558971 -0.548337 -0.519122 -0.501944 -0.499009 -0.498070 -0.484798 -0.475322 -0.462993 -0.455442 -0.446243 -0.438115 -0.432333 -0.419335 -0.417786 -0.411297 -0.408584 -0.405882 -0.400691 -0.391071 -0.387592 -0.375479 -0.372069 -0.356875 -0.348149 -0.345174 -0.343414 -0.342581 -0.338329 -0.325678 -0.315251 -0.287561 -0.280893 -0.264008 -0.262375 -0.259956 -0.252167 -0.251034 -0.249609 -0.249300 -0.237287 -0.218074 -0.199796 -0.189722 -0.187792 -0.093890 -0.091836 -0.085777 -0.072450 -0.052297 -0.028603 -0.017790 -0.010897 0.002448 0.030884 0.047851 0.050823 0.059013 0.064431 0.066143 0.084105 0.090399 0.103648 0.106698 0.110014 0.116876 0.117835 0.122253 0.128882 0.130300 0.134855 0.138338 0.140638 0.146808 0.149221 0.152889 0.168119 0.173813 0.178131 0.189519 0.193520 0.200133 0.204326 0.210267 0.219571 0.224859 0.236299 0.245088 0.247503 0.252175 0.259454 0.263101 0.268269 0.272868 0.279880 0.281451 0.283223 0.293637 0.299065 0.302226 0.309710 0.312443 0.316080 0.319548 0.322598 0.332319 0.339792 0.343633 0.347198 0.350010 0.356128 0.365198 0.370064 0.372516 0.380963 0.382748 0.383411 0.388369 0.398013 0.406305 0.409334 0.414639 0.415457 0.421056 0.423909 0.432049 0.434032 0.444279 0.448387 0.452833 0.464608 0.467414 0.474425 0.485350 0.492827 0.502653 0.503680 0.523389 0.530069 0.543778 0.548979 0.552417 0.565424 0.572790 0.578614 0.587130 0.590462 0.598367 0.604872 0.611053 0.618495 0.644458 0.662714 0.668752 0.674960 0.686165 0.687952 0.703013 0.705271 0.711180 0.712937 0.724448 0.738012 0.761563 0.770618 0.778034 0.784956 0.801428 0.806311 0.810636 0.824479 0.840092 0.855774 0.878658 0.880180 0.898503 0.902503 0.912557 0.921245 0.925424 0.937538 0.956882 0.960479 0.971253 0.979059 0.984772 1.002081 1.021559 1.029288 1.041038 1.054551 1.062551 1.067976 1.085718 1.108327 1.129568 1.135133 1.158228 1.178913 1.183409 1.190429 1.204180 1.239681 1.272832 1.288944 1.337055 1.347107 1.354122 1.389949 1.390979 1.437936 1.482237 1.505927 1.519684 1.554557 1.582628 5.029126 5.047628 5.089165 7.346593 22.276951 22.316510 22.411920 22.492177 22.530802 22.543203 22.549893 22.600956 22.604315 22.611009 22.643945 22.651099 22.674818 22.683025 22.734956 22.752526 31.372896 31.471256 31.520414 31.541148 31.561395 31.588977 41.421093 41.432224 191.585954 121.098342 29.118941 29.118960 22.047658 22.045334 22.045743 22.045874 22.045232 22.045433 15.957428 15.955061 15.953234 15.954659 15.958915 15.956429 15.955643 15.951974 15.954372 15.954518 15.954448 15.954661 15.954700 15.956175 15.953720 15.955367 18.407682 17.469934 17.476172 17.477329 2.555131 1.772267 2.839690 1.890662 1.846250 2.063425 2.074385 1.538604 1.940316 1.605356 1.788418 1.623483 1.661303 1.776385 1.708001 2.118861 1.754676 1.844653 1.457265 1.630676 1.643418 1.496498 1.591642 1.445868 1.431686 1.410172 1.419244 1.483376 1.882375 1.314521 1.777297 1.600891 1.450315 1.389570 1.476268 1.224527 1.481234 1.105881 2.302086 1.416938 1.306097 1.253843 1.261390 1.202866 1.356933 1.288139 1.266891 1.245998 1.586294 1.229425 1.295921 1.464049 1.964651 1.322199 1.227708 2.117574 1.894980 2.209613 1.466658 2.339518 1.935453 1.956070 1.531694 1.685086 1.875869 2.454465 2.241172 2.309286 1.395227 1.590331 2.591669 1.932091 2.774881 2.759572 1.830887 1.215178 1.307218 1.243234 1.696900 1.353322 1.288882 1.169512 1.346588 1.187127 1.346307 1.405426 1.249065 1.862965 1.410845 1.481052 1.464214 1.310079 1.428855 1.332199 1.243474 1.332988 1.502559 1.551564 1.426464 1.128298 1.210166 1.605105 1.782944 1.369183 1.850357 1.122673 1.280635 1.381030 1.335329 1.354691 1.430079 1.641743 1.433759 1.562184 1.511236 1.839573 1.750914 1.507500 1.525070 1.936124 1.462271 1.657750 1.838057 1.755483 2.285390 2.005889 1.588790 1.538068 1.897470 1.826863 1.789439 2.104192 2.124417 2.045024 1.983580 2.371173 2.190618 2.130119 1.700367 2.013821 2.067594 1.963769 1.907758 1.997668 1.868217 2.246433 2.329032 1.755504 2.383971 2.109887 2.221626 2.375565 1.897530 2.108433 1.809797 2.794696 2.245090 2.145938 2.548469 2.971694 2.296323 2.341045 2.114949 2.735411 1.798804 2.474051 2.990295 3.078467 2.912783 2.554168 2.480972 2.080595 2.284092 2.177112 2.328028 2.579861 2.259238 2.211885 2.251785 2.359172 2.386149 2.027311 2.084042 2.295422 2.401078 2.674509 2.589483 2.638108 2.621763 2.616096 2.527590 2.311865 2.680099 2.827261 2.726742 2.937145 3.002208 2.959287 2.931190 2.720588 2.968539 3.018465 2.866534 3.044943 3.081476 2.967913 2.808510 3.099326 2.782162 2.841928 2.884924 2.532239 2.756304 2.637239 3.514736 2.788042 2.775543 2.662071 2.676273 2.838815 2.734986 2.824513 2.774379 2.592532 2.796769 3.080713 2.932362 3.498763 4.735881 2.939300 3.218893 3.922500 3.866152 4.649319 4.038060 4.012499 13.819703 13.871776 13.881118 29.739837 57.409580 57.410164 57.415198 57.412409 57.407847 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74105 1.22736 0.97788 1.00503 1.14745 0.58315 1.79835 1.79658 1.79564 0.20903 0.20828 0.20949 0.71608 0.70357 0.68072 0.51639 0.31884 0.41615 1.13287 0.85889 0.98000 1.01452 1.15183 0.90968 1.19892 0.46057 0.33160 0.50069 1.13287 0.85890 0.97990 1.01472 1.22817 1.03873 0.99371 0.50168 0.41920 0.37273 1.15904 0.83123 0.81312 0.73262 0.95142 1.06426 1.11970 0.07853 0.26093 0.35267 1.15968 0.83038 0.87979 0.74437 1.01441 0.96795 0.96963 0.05637 0.13207 0.25853 1.15973 0.83032 0.88263 0.75973 1.06826 0.94910 0.91126 0.10045 0.13698 0.24984 1.15982 0.83018 0.89383 0.77197 1.04443 0.94804 0.91223 0.11604 0.08582 0.21802 1.15966 0.83076 0.85768 0.86604 1.16002 0.92776 0.88727 0.54979 0.21587 0.26364 1.15907 0.83131 0.81820 0.75438 0.99715 1.03503 1.11886 0.18717 0.30720 0.42894 1.17426 0.81414 0.72270 0.69630 0.86029 0.92490 0.89313 0.08658 0.23673 0.15990 1.17433 0.81425 0.73199 0.64592 0.77617 0.94618 0.90802 0.06060 0.22601 0.15788 1.17444 0.81396 0.75917 0.40302 0.90838 0.87280 0.78704 -0.15994 -0.15738 0.07152 1.17440 0.81394 0.77076 0.29786 0.89163 0.87015 0.81266 -0.08597 -0.02126 0.06863 1.17439 0.81402 0.75219 0.55977 0.91381 0.88459 0.81228 0.11390 0.14129 0.22379 1.17439 0.81403 0.75238 0.56259 0.90711 0.90036 0.80351 0.05206 0.20088 0.22128 1.17445 0.81390 0.75123 0.58656 0.77732 0.91943 0.87508 -0.06239 0.03246 0.17269 1.17423 0.81392 0.75370 0.41713 0.91624 0.85446 0.85001 -0.03201 0.10619 0.18659 1.17438 0.81404 0.75490 0.54571 0.91154 0.90268 0.80003 -0.02360 0.17902 0.18018 1.17438 0.81403 0.75489 0.54632 0.93341 0.88502 0.79576 0.05297 0.08829 0.19569 1.17419 0.81416 0.73380 0.53818 0.90861 0.88608 0.87853 0.14049 0.16188 0.22937 1.17436 0.81402 0.77310 0.33883 0.88465 0.85769 0.82601 0.13776 0.17741 0.22898 1.17446 0.81406 0.77784 0.27907 0.90655 0.82430 0.80052 0.11205 0.03505 0.13351 1.17447 0.81412 0.77563 0.34780 0.92611 0.82792 0.78637 -0.07665 0.03475 0.14281 1.17436 0.81417 0.76329 0.51292 0.86139 0.89716 0.84262 0.13695 0.23194 0.22437 1.17419 0.81431 0.72503 0.72875 0.87187 0.93396 0.93226 0.15794 0.22251 0.22003 0.51200 0.26054 0.51233 0.24291 0.51469 0.23776 0.51407 0.25728 0.48069 0.18912 0.51454 0.24405 0.51412 0.23870 0.50709 0.20966 0.50698 0.20886 0.51468 0.26392 0.51637 0.23311 0.48590 0.17914 0.48576 0.17835 0.50638 0.26593 0.50637 0.26571 0.50599 0.23264 0.49530 0.19610 0.48628 0.17988 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N N N N N C C C C 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 H H H H H 0.948968 -0.539572 -0.540604 -0.363513 -0.013178 -0.048305 0.019632 -0.718490 -0.637330 -0.568933 -0.441350 0.526984 0.407199 -0.390024 -0.388585 -0.040748 -0.040472 -0.238871 -0.240780 -0.465284 -0.212811 0.142586 0.246681 -0.459182 -0.780838 0.227460 0.244753 0.247556 0.228654 0.330195 0.241408 0.247175 0.283257 0.284156 0.221400 0.250526 0.334966 0.335891 0.227692 0.227923 0.261369 0.308597 0.333843 0.00000 1.10653701e-01 -1.57519122e-01 1.21033897e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2813 -0.4004 3.0764 3.1150 -207.2558 -138.8842 -153.6122 21.4967 -14.8146 8.2910 -40.6717 27.6998 12.9719 21.4967 -14.8146 8.2910 434.8707 -16.7142 40.0806 77.5207 11.3057 275.5276 60.4430 -4.4180 -7.6983 37.2943 -24746.8240 -1428.5907 -873.3253 1188.3975 -1169.3823 -400.7699 -203.9943 -110.6129 -304.6955 -3841.6560 -3859.1925 -329.4353 -285.5901 -135.6263 -191.4746 0 -1495.8858301 5.049E-9 1.685E-5 -30.2384446,20.5941588,9.6442858,15.9822488,-11.0143124,6.1641818 C01[X(C16H18N6O2S1)] 0.1106537 -0.1575191 1.210339 @ 0.000011184 0.000020863 -0.000021058 0.000012214 -0.000038141 -0.000004354 -0.000001082 0.000025220 0.000042200 -0.000013443 0.000019259 -0.000010318 -0.000004318 -0.000006873 -0.000005379 -0.000003901 -0.000000612 -0.000002441 0.000007710 -0.000010163 0.000005074 -0.000084973 -0.000035882 0.000011892 -0.000005053 -0.000017787 -0.000004515 -0.000029737 0.000008245 -0.000012219 0.000032699 -0.000022163 0.000021838 0.000000658 -0.000011900 0.000006892 -0.000024813 -0.000016449 -0.000029649 0.000010367 0.000005763 0.000001141 0.000001996 0.000004280 0.000003529 0.000008183 -0.000000342 0.000002194 0.000017643 -0.000014138 0.000002131 -0.000016574 0.000018365 0.000011028 -0.000002477 -0.000008825 -0.000010801 -0.000003436 0.000006314 0.000006796 0.000002410 0.000020510 0.000002187 -0.000021278 -0.000008517 0.000000154 -0.000019810 0.000030544 -0.000006015 0.000029103 -0.000004475 0.000006915 0.000007902 -0.000001061 0.000006723 0.000004087 -0.000001420 -0.000004332 0.000001837 0.000007113 -0.000002627 -0.000007521 0.000008518 -0.000000561 -0.000008529 -0.000013852 -0.000003026 0.000004026 -0.000001188 0.000012827 -0.000005570 0.000003047 0.000003819 -0.000000757 -0.000005702 0.000001204 0.000004622 -0.000000062 -0.000000566 0.000002717 0.000001574 0.000003526 0.000011361 0.000000658 0.000004411 -0.000003750 -0.000004821 -0.000002088 0.000053570 -0.000023201 -0.000035527 0.000027991 0.000060182 0.000008333 -0.000003874 -0.000011811 0.000000034 -0.000000447 -0.000008105 -0.000006846 0.000001457 0.000001203 0.000000397 0.000019465 0.000019136 -0.000005658 -0.000011858 0.000006696 0.000002736 340.27519999999976 AuxInfo=1/0/N:25,14,15,18,19,10,11,20,24,23,12,16,13,22,17,21,9,8,4,6,7,5,2,3,1/E:(2,3)(4,5)(23,24)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s4s10;s10;s4;s12;s12;s1;s6s13;s14s16;s15s16;s13;s5s7s17;s5s9s20;s7;s6s23;s23;s10;s10;s11;s11;s4;s14;s15;s18;s19;s20;s24;s8;s8;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269590 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H18N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.27519999999976 0 1 AuxInfo=1/0/N:25,14,15,18,19,10,11,20,24,23,12,16,13,22,17,21,9,8,4,6,7,5,2,3,1/E:(2,3)(4,5)(23,24)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s4s10;s10;s4;s12;s12;s1;s6s13;s14s16;s15s16;s13;s5s7s17;s5s9s20;s7;s6s23;s23;s10;s10;s11;s11;s4;s14;s15;s18;s19;s20;s24;s8;s8;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14416.inp" -scrdir="/scratch/" chk=000269590-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269590 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 32 16 16 14 14 14 14 14 14 12 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 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 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 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| 0.000122 0.000042 0.097953 0.026269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.491663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.5445570254 294 684 294 94 94 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 AuxInfo=1/0/N:25,14,15,18,19,10,11,20,24,23,12,16,13,22,17,21,9,8,4,6,7,5,2,3,1/E:(2,3)(4,5)(23,24)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s4s10;s10;s4;s12;s12;s1;s6s13;s14s16;s15s16;s13;s5s7s17;s5s9s20;s7;s6s23;s23;s10;s10;s11;s11;s4;s14;s15;s18;s19;s20;s24;s8;s8;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629348 0.000000 1.629381 2.872991 0.000000 8.328129 9.054328 9.053518 0.000000 11.415359 12.441852 11.647051 4.274344 0.000000 11.002283 11.633689 11.726612 2.720856 3.728193 0.000000 12.887882 13.723704 13.332446 4.855665 2.365506 2.863479 0.000000 1.843998 2.785342 2.779121 8.607362 11.760785 11.304992 13.229050 0.000000 10.326880 11.550561 10.283680 4.916589 2.317931 5.523194 4.683345 10.667011 0.000000 6.194927 6.868330 6.870105 2.526478 5.861370 4.970399 6.890543 6.857907 5.715571 0.000000 6.884980 7.643899 7.649165 1.457689 5.310852 4.167118 6.230214 7.156540 5.382008 1.566591 0.000000 4.678461 5.397807 5.398911 3.851611 7.130917 6.429107 8.339115 5.422413 6.615365 1.517198 2.546704 0.000000 9.155922 10.016072 9.688757 1.375701 2.902507 2.430233 3.771025 9.467320 3.710679 3.327184 2.516875 4.680367 0.000000 4.139504 5.213937 4.491267 4.678298 7.322252 7.294411 8.865130 4.899116 6.351612 2.552941 3.387483 1.420471 5.230996 0.000000 4.139789 4.489576 5.214439 4.683239 8.363173 7.169406 9.361561 4.904353 7.994470 2.551399 3.381839 1.420374 5.734592 2.444800 0.000000 1.881195 2.839035 2.839965 6.489906 9.646458 9.147571 11.043561 2.921282 8.721302 4.313731 5.063399 2.797388 7.322535 2.407335 2.407570 0.000000 10.557229 11.349941 11.117725 2.408061 2.473398 1.373333 2.447657 10.876176 4.149978 4.566516 3.799032 6.005115 1.456658 6.642646 6.971464 8.707815 0.000000 2.828188 4.088197 3.100479 5.981404 8.656665 8.643483 10.252364 3.687085 7.524872 3.855873 4.611179 2.467472 6.592165 1.411621 2.835732 1.403088 8.017906 0.000000 2.828454 3.098319 4.088120 5.985440 9.563396 8.537085 10.689573 3.694480 8.970560 3.854662 4.607142 2.467145 7.003232 2.835313 1.411563 1.403128 8.295625 2.473657 0.000000 8.959182 9.996560 9.267491 2.479775 2.487111 3.689450 4.197589 9.285005 2.441951 3.617669 3.049632 4.747779 1.404332 4.911029 6.008421 7.193710 2.443634 6.237684 7.143808 0.000000 11.566666 12.457482 11.976652 3.730023 1.371613 2.470238 1.390614 11.903928 3.567448 5.675130 5.014820 7.077631 2.503185 7.527290 8.166699 9.737762 1.444862 8.904783 9.457770 2.806986 0.000000 10.192787 11.290631 10.360726 3.755190 1.362640 4.140657 3.594652 10.531906 1.383001 4.967623 4.483634 6.088453 2.448696 6.120570 7.390971 8.468745 2.767339 7.413989 8.505035 1.440068 2.327690 0.000000 13.227102 13.933649 13.815663 4.971223 3.592617 2.437745 1.355441 13.556200 5.886379 7.127191 6.421219 8.615616 4.187130 9.329215 9.479593 11.363853 2.730740 10.716698 10.849451 4.973721 2.350916 4.678606 0.000000 12.339514 12.940684 13.060877 4.070747 4.130974 1.350035 2.440846 12.648875 6.239206 6.271073 5.516476 7.747319 3.652252 8.616142 8.462882 10.481084 2.321006 9.976085 9.842523 4.764614 2.759362 4.897934 1.438903 0.000000 14.710843 15.379194 15.313429 6.444378 4.820814 3.811689 2.455812 15.043410 7.138164 8.585770 7.899590 10.084135 5.699603 10.825514 10.906646 12.843745 4.243090 12.216046 12.288893 6.452123 3.731941 6.028612 1.512562 2.563933 0.000000 6.680509 7.118142 7.470025 2.760681 6.249009 4.812422 6.945046 7.449253 6.422313 1.105302 2.179725 2.171370 3.679663 3.420080 2.708592 4.830493 4.672019 4.608618 4.101831 4.256319 5.863939 5.542906 7.004791 6.037032 8.392800 0.000000 6.682499 7.470978 7.122095 2.751269 5.209016 4.943918 6.450207 7.448671 4.906038 1.105332 2.183773 2.172037 3.081908 2.711683 3.419577 4.832270 4.305710 4.105022 4.608722 3.061818 5.200654 4.266757 6.852963 6.189545 8.312773 1.779444 0.000000 6.717771 7.333571 7.685454 2.091293 6.227218 4.567564 6.918656 6.841120 6.409774 2.191723 1.105165 2.783347 3.364650 3.795364 3.153247 4.976763 4.478129 4.810831 4.316489 4.061931 5.795583 5.479594 6.940701 5.880817 8.367384 2.514183 3.091925 0.000000 6.674613 7.634821 7.306598 2.109668 5.226642 4.747318 6.469171 6.785346 4.920814 2.196204 1.107454 2.760271 2.740143 3.142003 3.752481 4.936628 4.139288 4.292301 4.762876 2.822561 5.169857 4.222787 6.833851 6.080334 8.333867 3.093049 2.548544 1.774192 0.000000 8.909418 9.493290 9.753495 1.026782 4.729489 2.217733 4.805818 9.178527 5.725201 3.132895 2.170615 4.459716 2.021287 5.463078 5.061541 7.080885 2.465362 6.727404 6.401851 3.340349 3.905705 4.465827 4.637676 3.516454 6.028646 3.026709 3.495087 2.383700 2.983833 0.000000 4.997345 6.185939 5.078167 4.569852 6.584806 7.070829 8.317746 5.690759 5.402938 2.758541 3.476371 2.181055 4.833454 1.096470 3.439462 3.403527 6.242163 2.169342 3.931637 4.252677 6.954572 5.324380 8.920173 8.359695 10.417036 3.743110 2.505846 4.143929 3.052848 5.470884 0.000000 4.997807 5.076777 6.186445 4.577244 8.507377 6.838537 9.233454 5.697684 8.431162 2.755572 3.464666 2.180623 5.759038 3.439211 1.096267 3.403759 6.848988 3.931902 2.169493 6.275167 8.135904 7.671723 9.196811 8.075477 10.565576 2.501852 3.741302 3.036822 4.097092 4.733003 4.346782 0.000000 2.934042 4.406106 2.635188 6.765905 9.040856 9.407062 10.806759 3.714330 7.656673 4.748034 5.443557 3.468497 7.229055 2.196869 3.929713 2.173396 8.667941 1.094646 3.455263 6.687418 9.435210 7.739750 11.376115 10.730495 12.880809 5.569039 4.827484 5.727542 4.971780 7.582962 2.526295 5.025700 0.000000 2.934774 2.632107 4.405458 6.772082 10.523009 9.234803 11.526245 3.727695 10.024102 4.746134 5.437511 3.467963 7.878292 3.929265 2.196433 2.173591 9.115017 3.455349 1.094629 8.124285 10.336557 9.507314 11.594730 10.511609 13.001702 4.823188 5.568360 4.988471 5.674386 7.070868 5.025368 2.526139 4.342117 0.000000 8.021141 9.141988 8.255168 2.796792 3.450603 4.606342 5.289156 8.340130 2.677951 3.220514 2.805265 4.072619 2.186312 4.004142 5.402855 6.311357 3.458048 5.273396 6.412692 1.094241 3.898744 2.196904 6.055721 5.766091 7.540819 4.079304 2.655192 3.841779 2.296988 3.793850 3.271403 5.838160 5.652822 7.437998 0.000000 12.812040 13.300823 13.634883 4.685386 5.225719 2.092890 3.425917 13.108033 7.319629 6.821380 6.074193 8.269389 4.520954 9.254354 8.833446 10.968934 3.309335 10.583863 10.213549 5.733719 3.854119 5.967692 2.209534 1.094830 2.792722 6.452886 6.865742 6.274352 6.738468 3.942128 9.101010 8.323095 11.401065 10.791763 6.687969 0.000000 2.374722 2.687571 3.491803 9.173677 12.532592 11.830833 13.891710 1.034048 11.547980 7.461772 7.732187 6.041502 10.125061 5.698869 5.317094 3.566428 11.501042 4.541655 4.046534 10.049737 12.594598 11.339790 14.139724 13.162022 15.608074 7.951286 8.143423 7.293538 7.447268 9.659471 6.564482 5.966677 4.677159 3.796828 9.147663 13.551034 0.000000 2.372680 3.480720 2.678598 9.205549 12.096987 11.918504 13.693764 1.034079 10.834630 7.490095 7.767138 6.067282 9.964396 5.340694 5.722787 3.583286 11.396715 4.065190 4.561356 9.652703 12.343863 10.824796 14.103033 13.265968 15.602315 8.168462 7.979881 7.540114 7.280156 9.846081 5.991151 6.587588 3.809522 4.693593 8.657542 13.781593 1.725123 0.000000 14.979382 15.555480 15.612121 6.821052 5.507382 4.161698 3.197515 15.411731 7.803715 8.802382 8.259514 10.316023 6.183189 11.136986 11.071001 13.101839 4.751503 12.533268 12.473958 7.012396 4.386314 6.670815 2.174054 2.882847 1.106176 8.480030 8.539493 8.702279 8.808660 6.322769 10.779372 10.657257 13.241747 13.142865 8.084841 2.848377 15.949064 16.014375 0.000000 15.140765 15.792088 15.815457 6.815931 5.505720 4.162210 3.196645 15.361998 7.801706 9.099630 8.268102 10.572303 6.182909 11.352297 11.327081 13.291280 4.751034 12.717828 12.695175 7.014264 4.385393 6.669927 2.173762 2.883750 1.106154 8.911224 8.931401 8.623034 8.686957 6.319904 10.992316 10.944820 13.405709 13.367827 8.087352 2.850672 15.886582 15.934576 1.780761 0.000000 15.264425 16.009586 15.770720 7.071221 4.740337 4.581476 2.511699 15.608768 7.006820 9.163217 8.507902 10.652833 6.160723 11.285194 11.569823 13.402543 4.735120 12.681375 12.938323 6.705945 3.900521 6.051310 2.144712 3.462873 1.100502 9.050255 8.781573 9.067704 8.847486 6.781097 10.782867 11.305690 13.276606 13.704696 7.798807 3.851220 16.223369 16.115344 1.794786 1.794757 0.000000 9.602915 10.895062 9.464998 5.090905 3.263451 6.143363 5.618727 9.931223 1.015358 5.515284 5.277659 6.207167 4.061227 5.750557 7.607461 8.082750 4.784214 6.824144 8.465623 2.669333 4.422101 2.108235 6.768747 6.991552 8.073031 6.341329 4.705461 6.302998 4.676395 6.001208 4.744051 8.160697 6.853866 9.540921 2.472416 8.049617 10.845996 10.036346 8.721722 8.716731 7.989208 0.000000 11.293133 12.531218 11.190627 5.785246 2.453129 6.040772 4.703089 11.638352 1.018199 6.683628 6.353431 7.611592 4.506142 7.334362 8.993608 9.708358 4.691013 8.489995 9.974580 3.350404 3.819627 2.060274 6.003415 6.575284 7.107578 7.341519 5.844016 7.374086 5.917934 6.525340 6.362870 9.415077 8.576127 11.030198 3.689485 7.669801 12.531579 11.774356 7.800255 7.796264 6.820385 1.763744 0.000000 C16H18N6O2S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 AuxInfo=1/0/N:25,14,15,18,19,10,11,20,24,23,12,16,13,22,17,21,9,8,4,6,7,5,2,3,1/E:(2,3)(4,5)(23,24)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s4s10;s10;s4;s12;s12;s1;s6s13;s14s16;s15s16;s13;s5s7s17;s5s9s20;s7;s6s23;s23;s10;s10;s11;s11;s4;s14;s15;s18;s19;s20;s24;s8;s8;s25;s25;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6009835 0.0572992 0.0535190 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= 18145 NPrTT= 92384 LenC2= 13412 LenP2D= 41352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.14D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 263 265 265 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1495.17845503575 -1495.36158252596 -0.183127490208 -1494.81599634226 0.545586183703 -1495.28626520619 -0.470268863939 -1495.82904107125 -0.542775865055 -1495.85755587690 -0.028514805649 -1495.88129236708 -0.023736490178 -1495.88493224445 -0.003639877376 -1495.88569670786 -0.000764463411 -1495.88590608948 -0.000209381617 -1495.88593171122 -0.000025621742 -1495.88593642308 -0.000004711857 -1495.88593331076 0.000003112322 -1495.88594176796 -0.000008457198 -1495.88593948194 0.000002286016 -1495.88594202079 -0.000002538849 -1495.88594210518 -0.000000084387 -1495.88594210774 -0.000000002560 -1495.88594210799 -0.000000000254 -1495.88594210801 -0.000000000018 -1495.88594210800 0.000000000007 -1495.88594211 21 1.489684330550e+03 -7.714267741272e+03 2.623152911589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.65D+02 1.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.25D+02 3.86D+00. 129 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.22D+00 1.44D-01. 129 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 7.21D-04 2.80D-03. 107 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.72D-07 3.09D-05. 18 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.56D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.01D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.202 30.431 281.328 19.371 -3.391 134.565 643.348 59.795 713.025 30.459 -17.618 242.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5132.100S 2018-02-27T15:12:29.000+01:00 -88.31630 -18.77459 -18.77455 -14.03828 -14.03052 -14.02065 -14.01877 -13.99950 -13.97917 -9.98819 -9.97046 -9.97030 -9.96923 -9.95899 -9.95409 -9.94983 -9.94706 -9.94620 -9.94591 -9.93996 -9.93978 -9.93904 -9.92572 -9.91367 -9.89298 -7.90709 -5.92674 -5.92569 -5.92409 -0.98790 -0.91248 -0.89210 -0.87960 -0.87681 -0.83474 -0.82610 -0.81961 -0.80768 -0.75380 -0.72589 -0.71318 -0.70807 -0.68930 -0.65650 -0.63965 -0.60713 -0.60198 -0.58725 -0.57499 -0.55898 -0.54834 -0.51913 -0.50195 -0.49902 -0.49808 -0.48480 -0.47533 -0.46299 -0.45544 -0.44624 -0.43812 -0.43234 -0.41934 -0.41779 -0.41130 -0.40859 -0.40590 -0.40069 -0.39107 -0.38760 -0.37548 -0.37208 -0.35688 -0.34815 -0.34518 -0.34342 -0.34259 -0.33833 -0.32568 -0.31526 -0.28757 -0.28089 -0.26401 -0.26237 -0.25995 -0.25217 -0.25103 -0.24961 -0.24929 -0.23729 -0.21809 -0.19980 -0.18973 -0.18780 -0.09389 -0.09184 -0.08578 -0.07245 -0.05231 -0.02860 -0.01779 -0.01091 0.00246 0.03087 0.04785 0.05082 0.05901 0.06443 0.06614 0.08410 0.09040 0.10365 0.10668 0.11000 0.11687 0.11782 0.12225 0.12885 0.13029 0.13484 0.13833 0.14063 0.14679 0.14921 0.15288 0.16812 0.17380 0.17810 0.18951 0.19352 0.20011 0.20429 0.21023 0.21954 0.22484 0.23628 0.24506 0.24746 0.25215 0.25945 0.26307 0.26819 0.27286 0.27988 0.28143 0.28320 0.29361 0.29903 0.30222 0.30966 0.31245 0.31605 0.31952 0.32257 0.33226 0.33974 0.34359 0.34716 0.34996 0.35611 0.36517 0.37005 0.37245 0.38093 0.38274 0.38339 0.38834 0.39797 0.40630 0.40931 0.41463 0.41536 0.42102 0.42386 0.43203 0.43400 0.44425 0.44836 0.45282 0.46457 0.46736 0.47435 0.48535 0.49282 0.50264 0.50363 0.52339 0.53008 0.54377 0.54897 0.55241 0.56543 0.57278 0.57864 0.58713 0.59045 0.59836 0.60486 0.61104 0.61851 0.64446 0.66272 0.66872 0.67495 0.68616 0.68793 0.70302 0.70526 0.71116 0.71295 0.72446 0.73800 0.76157 0.77059 0.77802 0.78495 0.80141 0.80628 0.81063 0.82450 0.84008 0.85577 0.87867 0.88024 0.89853 0.90250 0.91255 0.92123 0.92543 0.93755 0.95686 0.96049 0.97123 0.97904 0.98478 1.00203 1.02157 1.02929 1.04106 1.05458 1.06255 1.06796 1.08570 1.10832 1.12955 1.13512 1.15822 1.17891 1.18340 1.19040 1.20421 1.23966 1.27285 1.28895 1.33705 1.34710 1.35412 1.38996 1.39099 1.43793 1.48226 1.50590 1.51968 1.55450 1.58259 5.02914 5.04762 5.08918 7.34660 22.27694 22.31650 22.41191 22.49217 22.53078 22.54320 22.54989 22.60095 22.60430 22.61100 22.64394 22.65110 22.67481 22.68302 22.73494 22.75252 31.37290 31.47124 31.52041 31.54114 31.56138 31.58896 41.42110 41.43223 191.58596 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N N N N N C C C C 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 H H H H H 0.949037 -0.539580 -0.540610 -0.363380 -0.013075 -0.048227 0.019763 -0.718439 -0.637341 -0.568871 -0.441438 0.526904 0.407027 -0.389866 -0.388699 -0.040941 -0.040259 -0.238810 -0.240614 -0.465403 -0.213149 0.142575 0.246556 -0.459254 -0.780818 0.227455 0.244735 0.247551 0.228696 0.330184 0.241387 0.247199 0.283236 0.284118 0.221504 0.250549 0.334957 0.335872 0.227704 0.227931 0.261374 0.308607 0.333855 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 17 18 19 20 21 22 23 24 25 S O O N N N N N N C C C C C C C C C C C C C C C C 0.949037 -0.539580 -0.540610 -0.033196 -0.013075 -0.048227 0.019763 -0.047610 0.005121 -0.096681 0.034808 0.526904 0.407027 -0.148478 -0.141499 -0.040941 -0.040259 0.044426 0.043504 -0.243899 -0.213149 0.142575 0.246556 -0.208705 -0.063809 0.00000 -1.06573763e-01 -4.85764112e-01 1.12025272e+00 4.03201600e+02 3.04309777e+01 2.81328144e+02 1.93710509e+01 -3.39056886e+00 1.34564637e+02 -3.5733 0.0013 0.0018 0.0021 4.6985 9.2061 11.5642 18.0136 20.4783 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 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|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 10.7316 17.3321 20.2756 34.1866 34.4029 46.2100 55.8208 85.8100 103.3998 112.8102 120.6450 136.1511 153.0238 178.8071 200.1911 238.7180 243.4771 260.1068 273.4992 284.4672 292.7180 307.2882 319.5086 351.9014 371.0439 382.4480 384.2801 405.2325 408.4487 439.0413 447.1650 467.2578 475.7373 483.3007 527.7238 535.4140 544.6618 599.5328 608.7706 622.0861 636.9989 647.1456 651.4832 681.3925 698.0320 727.6304 730.9613 768.9240 796.0002 797.4455 799.6633 802.6997 817.0134 819.5435 851.8750 853.8873 885.1032 907.3731 930.5649 964.0776 971.2084 984.1795 992.3260 995.8077 1001.6366 1010.0275 1042.9867 1045.9123 1055.5845 1071.7160 1084.9679 1119.4415 1144.2907 1182.5777 1189.6765 1210.5970 1219.0559 1255.3791 1262.0370 1275.0616 1289.0987 1294.6258 1306.7607 1355.0608 1358.4731 1386.3383 1388.1567 1390.8469 1398.8457 1400.0015 1435.9995 1456.3626 1467.2757 1469.2608 1473.2304 1485.7683 1488.7244 1495.2132 1529.0563 1533.3513 1554.6823 1594.9847 1595.6993 1613.2871 1625.3318 2983.2532 2987.4164 3007.0594 3046.7372 3061.3097 3073.7381 3119.9630 3130.5117 3134.8414 3138.6637 3145.1631 3161.6186 3164.4711 3362.3459 3468.3701 3529.4375 3548.3882 3706.2030 6.4379 5.1609 5.9796 2.5944 1.2804 4.9040 4.6795 4.4680 6.6463 1.4619 4.6980 5.3941 5.0174 3.3567 4.3242 6.2348 3.1630 2.5701 4.1128 5.6424 6.9786 3.6618 5.1383 3.0665 1.1851 4.9661 3.7313 5.5255 3.0388 6.9215 6.8038 6.1487 5.2187 4.0275 1.1745 3.1861 4.9343 4.3532 3.7142 6.8895 3.6339 7.4095 3.4737 1.4991 2.5849 3.7307 3.6684 6.1976 2.7128 1.5267 2.5711 2.3749 2.6465 3.9897 1.2878 1.7650 1.3318 4.0423 3.8938 1.5383 1.8304 1.3808 3.4780 5.2253 3.6969 1.7344 1.8410 1.5889 2.5002 1.5093 2.9826 1.3393 2.5052 1.1284 1.6069 2.5795 2.3735 3.9040 1.9508 2.7269 1.3710 1.2870 1.1924 1.6957 1.5733 2.1032 5.5999 2.4595 3.5694 2.7545 3.1614 1.2564 1.0465 1.4193 2.0431 1.3412 2.8097 2.1926 4.9689 1.0855 3.0539 6.1492 7.3827 1.4101 5.2015 1.0382 1.0617 1.0599 1.1007 1.0971 1.1051 1.0982 1.0894 1.0894 1.0923 1.0917 1.0950 1.0964 1.0414 1.0766 1.1000 1.0450 1.1045 0.0004 0.0009 0.0014 0.0018 0.0009 0.0062 0.0086 0.0194 0.0419 0.0110 0.0403 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