Gaussian 09 GINC-KIMIK2073 CBGUSER 000185430 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.17539999999985 1 1 AuxInfo=1/0/N:19,16,17,20,7,8,11,12,18,13,9,10,14,15,5,3,4,6,1,2/E:(2,3)(7,8)(11,12)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:39O1O1NNN2NCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s3;s3;s9;s10;s11s12;s4s5;s4s6;s9;s10;s5s15;s13;s14;s7;s7;s8;s8;s11;s12;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12504.inp" -scrdir="/scratch/" chk=000185430.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 000185430 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 16 16 14 14 14 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 2 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 19 19 19 20 20 20 6 6 7 9 10 8 14 15 14 18 15 8 21 22 23 24 11 16 12 17 13 25 13 26 19 20 18 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2083 1.2385 1.495 1.4038 1.4042 1.4695 1.4036 1.4248 1.3703 1.3751 1.4379 1.5472 1.1287 1.1143 1.1239 1.1143 1.395 1.4763 1.3881 1.4855 1.4034 1.0991 1.4113 1.0977 1.4766 1.4723 1.4143 1.1129 1.1108 1.1055 1.1058 1.1022 1.1084 1.0873 1.1039 1.1045 1.1088 1.1027 1.0979 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 14 14 1 1 2 3 3 3 8 8 21 4 4 4 7 7 23 3 3 11 3 3 12 9 9 13 10 10 13 11 11 12 4 4 5 4 4 6 9 9 9 27 27 28 10 10 10 30 30 31 5 5 15 13 13 13 34 34 35 14 14 14 37 37 38 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 10 14 15 15 18 2 15 15 8 21 22 21 22 22 7 23 24 23 24 24 11 16 16 12 17 17 13 25 25 13 26 26 12 19 19 5 20 20 6 18 18 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.9945 119.7199 120.285 128.3535 125.3009 106.3145 107.6692 124.6814 118.7702 116.5411 110.6736 109.4975 110.5818 109.1879 111.5264 105.2121 110.1564 109.0267 109.5146 109.6444 111.5076 106.9099 118.97 120.1268 120.9031 119.4979 119.4275 121.0737 122.1264 118.49 119.3835 121.7156 119.184 119.1001 117.4007 121.4684 121.1263 110.1914 124.6866 125.1179 125.4779 106.3136 128.2084 112.9718 114.9458 113.0856 104.0053 105.3887 105.5038 112.816 113.2923 112.0698 107.7051 104.9508 105.3843 109.509 122.9475 127.5432 113.6082 113.5244 111.3412 106.2748 105.789 105.668 112.5273 113.3234 109.9491 109.1977 105.3048 106.0355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 14 14 14 15 15 15 8 8 15 15 8 8 14 14 18 18 14 14 1 1 2 2 3 3 3 21 21 21 22 22 22 3 3 16 16 3 3 3 11 11 11 3 3 17 17 3 3 3 12 12 12 9 9 25 25 10 10 26 26 11 11 11 12 12 12 4 4 4 5 5 5 4 4 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 15 15 15 15 14 14 18 18 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 8 21 22 8 21 22 11 16 11 16 12 17 12 17 7 23 24 7 23 24 5 20 5 20 6 18 6 18 4 20 15 33 4 18 4 18 4 23 24 4 23 24 4 23 24 13 25 13 25 27 28 29 27 28 29 13 26 13 26 30 31 32 30 31 32 12 19 12 19 11 19 11 19 34 35 36 34 35 36 37 38 39 37 38 39 5 33 5 33 91.2468 -29.1684 -144.6545 -88.4717 151.1131 35.627 -178.9706 0.9002 0.7463 -179.3829 179.139 -1.2194 -0.5786 179.0629 -104.0861 135.5566 18.8999 78.2262 -42.1312 -158.7879 -178.1785 1.1074 -0.1445 179.1413 -1.9524 177.9471 179.9367 -0.1637 0.4046 -178.8775 -0.5088 179.6884 173.4088 -6.4685 -7.5279 172.5948 -179.7726 -59.7881 58.4165 -59.1729 60.8116 179.0162 56.6713 176.6558 -65.1396 -0.3291 179.7983 179.8011 -0.0715 -79.2469 39.902 161.1496 100.6213 -140.2298 -18.9822 -0.0181 179.7707 -179.6536 0.1352 -61.228 61.4775 -179.4302 118.4078 -118.8867 0.2055 -0.2471 -179.4741 179.6244 0.3974 0.4238 179.6536 -179.3652 -0.1353 -150.6715 -29.0824 90.0159 30.1301 151.7193 -89.1824 -65.2733 59.2333 177.6909 113.9073 -121.5861 -3.1285 0.4165 -179.7921 -179.6876 0.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11115 LenP2D= 35633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.24D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00525 0.00809 0.00868 0.00881 0.01073 0.01085 0.01188 0.01232 0.01276 0.01475 0.01504 0.01590 0.01603 0.01722 0.01835 0.01931 0.02021 0.02049 0.02101 0.02113 0.02932 0.03650 0.04755 0.05387 0.05498 0.06621 0.07047 0.07074 0.07120 0.07201 0.07383 0.07482 0.07515 0.07794 0.09130 0.09362 0.09772 0.12885 0.13341 0.15279 0.15416 0.15796 0.15973 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16007 0.16011 0.16025 0.16059 0.16075 0.21860 0.22842 0.23153 0.23398 0.23576 0.24365 0.24607 0.24917 0.24992 0.25019 0.25223 0.25337 0.26260 0.26473 0.28408 0.30973 0.31528 0.31913 0.32132 0.32206 0.32297 0.32547 0.32652 0.32721 0.32811 0.33013 0.33092 0.33177 0.33243 0.33323 0.33489 0.33588 0.33830 0.33875 0.33922 0.34040 0.34576 0.35095 0.35130 0.35498 0.37210 0.37483 0.40064 0.40251 0.41827 0.42779 0.43779 0.44863 0.45218 0.46918 0.47401 0.48352 0.49074 0.69602 0.77057 0.93791 RFO step: Lambda=-4.40449992D-07. 1 2 3 0.00176599 0.00000136 0.00000000 0.00000090 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.42822 2.48226 2.83651 2.64350 2.64228 2.78704 2.65086 2.68006 2.57204 2.61355 2.69516 2.94619 2.07565 2.07850 2.08019 2.08407 2.65696 2.84499 2.65052 2.85232 2.67499 2.06562 2.68013 2.06580 2.84703 2.82652 2.65208 2.08194 2.09222 2.07866 2.09107 2.08485 2.07892 2.05424 2.08349 2.08304 2.09366 2.09002 2.09050 2.07909 2.08561 2.08302 2.11438 2.19002 2.24965 1.84250 1.85885 2.15904 2.06313 2.06098 1.94902 1.90324 1.89885 1.89563 1.92329 1.89292 1.95011 1.90598 1.87159 1.91411 1.92765 1.89309 2.07240 2.10421 2.10617 2.07971 2.09835 2.10474 2.13351 2.05431 2.09534 2.12806 2.06009 2.09503 2.03797 2.12342 2.12150 1.94308 2.18213 2.15764 2.19088 1.86287 2.22943 1.99036 1.94579 1.90876 1.85471 1.88673 1.87279 1.94908 1.97443 1.90948 1.88126 1.87108 1.87422 1.91744 2.14087 2.22487 1.95242 1.95209 1.92107 1.89737 1.86830 1.86880 1.96421 1.96806 1.87460 1.89362 1.88134 1.87815 1.57282 -0.52216 -2.58372 -1.54908 2.63912 0.57756 -3.09325 0.07885 0.02829 -3.08279 3.09653 -0.07482 -0.02504 3.08679 -1.83847 2.32406 0.27613 1.35873 -0.76193 -2.80986 -3.10498 0.00973 -0.00830 3.10641 -0.04049 3.10108 -3.13509 0.00648 0.00668 -3.10848 -0.00233 -3.14126 3.08238 -0.05918 -0.06752 3.07410 3.02348 -1.14375 0.94173 -1.16026 0.95569 3.04117 0.91099 3.02694 -1.17076 -0.01269 3.13680 3.09835 -0.03534 -0.92474 1.17567 -3.03931 2.24796 -1.93481 0.13339 0.00586 -3.14043 -3.10586 0.03103 -1.15145 0.97465 3.06318 1.95996 -2.19713 -0.10860 -0.00555 -3.12179 3.12796 0.01173 0.00903 3.12529 -3.12777 -0.01151 -2.63666 -0.50337 1.57179 0.53151 2.66480 -1.54324 -1.04191 1.10722 -3.10978 2.06961 -2.06444 0.00174 -0.00271 3.13606 3.13886 -0.00556 -0.00001 -0.00020 0.00007 0.00007 0.00006 -0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00014 -0.00013 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00008 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -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 -0.00001 0.00004 0.00004 0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00008 -0.00005 0.00001 0.00009 0.00002 0.00005 -0.00005 0.00003 0.00004 -0.00006 -0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00014 -0.00009 -0.00005 0.00008 -0.00006 -0.00002 -0.00002 0.00011 0.00002 -0.00013 0.00000 0.00008 -0.00002 -0.00007 0.00003 -0.00002 0.00005 -0.00006 0.00002 -0.00011 0.00007 0.00003 -0.00002 0.00009 -0.00007 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 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-0.00080 -0.00065 0.00055 0.00018 0.00033 -0.00021 0.00039 -0.00121 -0.00061 -0.00002 0.00060 0.00098 0.00159 -0.00131 -0.00123 -0.00122 -0.00081 -0.00073 -0.00072 -0.00151 -0.00014 -0.00192 -0.00055 0.00069 0.00083 0.00111 0.00126 0.00179 0.00045 -0.00094 -0.00059 0.00055 0.00038 0.00078 0.00060 -0.00061 -0.00090 -0.00097 -0.00048 -0.00077 -0.00083 -0.00081 -0.00110 -0.00117 0.00074 0.00045 0.00015 -0.00013 0.00125 0.00136 0.00143 0.00185 0.00197 0.00203 -0.00027 -0.00021 -0.00088 -0.00082 0.00133 0.00138 0.00120 0.00195 0.00200 0.00182 -0.00005 -0.00027 0.00024 0.00003 -0.00019 0.00003 -0.00024 -0.00003 0.00031 0.00041 0.00039 0.00009 0.00019 0.00016 0.00124 0.00115 0.00108 0.00277 0.00268 0.00262 -0.00022 -0.00060 -0.00007 -0.00045 0.00002 -0.00022 0.00017 -0.00004 0.00011 -0.00010 0.00017 -0.00009 -0.00013 0.00010 -0.00013 -0.00027 -0.00001 -0.00002 -0.00002 0.00013 0.00007 0.00012 -0.00010 -0.00004 -0.00010 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00005 0.00004 -0.00012 0.00005 -0.00007 0.00008 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00008 0.00001 0.00009 -0.00015 0.00004 0.00005 -0.00014 -0.00009 0.00023 -0.00002 0.00002 0.00034 0.00026 -0.00032 -0.00029 -0.00032 -0.00022 0.00050 0.00011 0.00006 -0.00013 0.00003 0.00038 -0.00043 -0.00004 -0.00008 0.00013 -0.00007 0.00001 0.00006 0.00002 0.00004 -0.00006 0.00006 0.00005 -0.00011 -0.00007 -0.00011 0.00021 0.00003 -0.00001 -0.00002 -0.00014 0.00024 0.00000 0.00005 -0.00019 0.00004 0.00012 -0.00017 0.00010 0.00008 -0.00002 -0.00012 -0.00004 -0.00015 0.00019 0.00009 0.00009 -0.00009 -0.00004 -0.00004 -0.00002 0.00004 -0.00008 0.00006 -0.00003 0.00005 -0.00004 -0.00082 -0.00114 -0.00100 -0.00019 -0.00051 -0.00037 -0.00030 0.00017 -0.00094 -0.00047 0.00006 0.00046 0.00070 0.00110 -0.00129 -0.00107 -0.00108 -0.00077 -0.00055 -0.00056 -0.00176 -0.00012 -0.00219 -0.00054 0.00042 0.00060 0.00086 0.00104 0.00244 0.00083 -0.00172 -0.00076 0.00048 0.00025 0.00065 0.00042 -0.00059 -0.00100 -0.00106 -0.00041 -0.00082 -0.00087 -0.00079 -0.00120 -0.00125 0.00068 0.00043 0.00023 -0.00003 -0.00107 -0.00092 -0.00073 -0.00060 -0.00045 -0.00026 -0.00019 -0.00023 -0.00058 -0.00062 0.00160 0.00166 0.00148 0.00200 0.00206 0.00188 -0.00018 -0.00030 0.00008 -0.00004 -0.00007 0.00005 -0.00002 0.00009 0.00022 0.00030 0.00028 0.00010 0.00018 0.00016 0.00058 0.00051 0.00045 0.00242 0.00235 0.00229 0.00040 -0.00063 0.00059 -0.00044 2.42824 2.48204 2.83668 2.64346 2.64239 2.78693 2.65103 2.67996 2.57192 2.61365 2.69503 2.94592 2.07565 2.07848 2.08017 2.08421 2.65704 2.84511 2.65042 2.85228 2.67489 2.06563 2.68016 2.06582 2.84699 2.82649 2.65213 2.08198 2.09210 2.07871 2.09100 2.08493 2.07893 2.05421 2.08348 2.08303 2.09366 2.09000 2.09049 2.07910 2.08567 2.08294 2.11439 2.19011 2.24950 1.84254 1.85891 2.15890 2.06303 2.06122 1.94900 1.90326 1.89919 1.89589 1.92297 1.89263 1.94979 1.90577 1.87209 1.91422 1.92772 1.89296 2.07243 2.10460 2.10574 2.07967 2.09827 2.10487 2.13345 2.05432 2.09540 2.12808 2.06013 2.09497 2.03804 2.12347 2.12139 1.94301 2.18203 2.15785 2.19091 1.86287 2.22941 1.99022 1.94603 1.90876 1.85477 1.88654 1.87283 1.94920 1.97426 1.90958 1.88134 1.87106 1.87411 1.91739 2.14072 2.22506 1.95251 1.95218 1.92098 1.89733 1.86826 1.86878 1.96425 1.96797 1.87467 1.89359 1.88139 1.87811 1.57201 -0.52330 -2.58472 -1.54927 2.63861 0.57719 -3.09355 0.07902 0.02735 -3.08326 3.09659 -0.07436 -0.02434 3.08789 -1.83976 2.32298 0.27505 1.35796 -0.76248 -2.81042 -3.10674 0.00962 -0.01049 3.10587 -0.04007 3.10168 -3.13423 0.00752 0.00912 -3.10765 -0.00406 3.14116 3.08286 -0.05892 -0.06687 3.07453 3.02288 -1.14475 0.94067 -1.16067 0.95488 3.04030 0.91019 3.02574 -1.17202 -0.01201 3.13723 3.09858 -0.03537 -0.92580 1.17475 -3.04004 2.24737 -1.93526 0.13313 0.00568 -3.14066 -3.10644 0.03041 -1.14985 0.97631 3.06466 1.96195 -2.19507 -0.10672 -0.00574 -3.12208 3.12804 0.01169 0.00896 3.12534 -3.12779 -0.01142 -2.63643 -0.50307 1.57207 0.53161 2.66498 -1.54308 -1.04133 1.10773 -3.10933 2.07203 -2.06209 0.00403 -0.00231 3.13543 3.13944 -0.00600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000031 0.007317 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.443032e-07 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 19 19 19 20 20 20 6 6 7 9 10 8 14 15 14 18 15 8 21 22 23 24 11 16 12 17 13 25 13 26 19 20 18 27 28 29 30 31 32 33 34 35 36 37 38 39 1.285 1.3136 1.501 1.3989 1.3982 1.4748 1.4028 1.4182 1.3611 1.383 1.4262 1.5591 1.0984 1.0999 1.1008 1.1028 1.406 1.5055 1.4026 1.5094 1.4155 1.0931 1.4183 1.0932 1.5066 1.4957 1.4034 1.1017 1.1072 1.1 1.1065 1.1033 1.1001 1.0871 1.1025 1.1023 1.1079 1.106 1.1062 1.1002 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 14 14 1 1 2 3 3 3 8 8 21 4 4 4 7 7 23 3 3 11 3 3 12 9 9 13 10 10 13 11 11 12 4 4 5 4 4 6 9 9 9 27 27 28 10 10 10 30 30 31 5 5 15 13 13 13 34 34 35 14 14 14 37 37 38 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 10 14 15 15 18 2 15 15 8 21 22 21 22 22 7 23 24 23 24 24 11 16 16 12 17 17 13 25 25 13 26 26 12 19 19 5 20 20 6 18 18 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.4967 119.3485 121.145 125.4789 128.8955 105.5674 106.5045 123.7041 118.2084 118.0856 111.6706 109.0474 108.7961 108.6118 110.1966 108.4566 111.7331 109.2048 107.2342 109.6703 110.4465 108.466 118.7396 120.5625 120.6744 119.1589 120.2264 120.5925 122.2412 117.7033 120.054 121.9287 118.0345 120.0362 116.7673 121.6631 121.5531 111.3303 125.027 123.6237 125.5281 106.7348 127.7371 114.0391 111.4855 109.364 106.2673 108.1017 107.3032 111.6739 113.1266 109.4051 107.7882 107.2051 107.3849 109.8609 122.663 127.4759 111.8654 111.8463 110.069 108.7114 107.0458 107.0744 112.541 112.7613 107.4068 108.4963 107.793 107.6098 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 14 14 14 15 15 15 8 8 15 15 8 8 14 14 18 18 14 14 1 1 2 2 3 3 3 21 21 21 22 22 22 3 3 16 16 3 3 3 11 11 11 3 3 17 17 3 3 3 12 12 12 9 9 25 25 10 10 26 26 11 11 11 12 12 12 4 4 4 5 5 5 4 4 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 15 15 15 15 14 14 18 18 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 8 21 22 8 21 22 11 16 11 16 12 17 12 17 7 23 24 7 23 24 5 20 5 20 6 18 6 18 4 20 15 33 4 18 4 18 4 23 24 4 23 24 4 23 24 13 25 13 25 27 28 29 27 28 29 13 26 13 26 30 31 32 30 31 32 12 19 12 19 11 19 11 19 34 35 36 34 35 36 37 38 39 37 38 39 5 33 5 90.1161 -29.9174 -148.036 -88.756 151.2105 33.0919 -177.2303 4.5181 1.621 -176.6307 177.4181 -4.2869 -1.4348 176.8602 -105.3365 133.1587 15.8212 77.8492 -43.6556 -160.9931 -177.9022 0.5576 -0.4756 177.9842 -2.3199 177.6786 -179.6273 0.3712 0.3828 -178.1026 -0.1336 180.0189 176.6077 -3.3906 -3.8686 176.1332 173.2326 -65.532 53.9572 -66.4783 54.7571 174.2464 52.1957 173.4311 -67.0797 -0.7271 179.7253 177.5225 -2.0251 -52.9835 67.3611 -174.1398 128.7988 -110.8565 7.6425 0.336 -179.9333 -177.9526 1.7781 -65.9731 55.8434 175.5072 112.2972 -125.8863 -6.2225 -0.3182 -178.8651 179.2191 0.6721 0.5174 179.066 -179.208 -0.6593 -151.0693 -28.8409 90.0567 30.4531 152.6815 -88.4209 -59.6971 63.4393 -178.1775 118.5799 -118.2837 0.0995 -0.1553 179.683 179.8432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.17539999999985 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4.500098 2.959550 3.254103 5.425409 3.685753 3.193002 5.811319 4.328174 6.760734 5.551076 6.691202 2.177459 4.183132 6.482129 3.291153 4.282556 8.024629 1.106243 4.552785 3.145755 4.205250 2.659717 7.769804 5.797909 6.131510 6.690286 7.503368 3.443312 2.280645 3.853491 5.279794 8.039222 8.704308 8.604819 1.795350 0.000000 6.580647 6.291930 6.035027 3.427718 2.579888 5.730292 5.048681 4.176916 7.248201 6.013691 8.266288 7.219231 8.292875 2.105292 4.325812 7.716923 5.056549 3.913280 9.622525 1.100208 5.758612 4.634451 5.012275 3.725694 9.217850 7.472924 7.166357 7.940646 8.718885 5.208062 4.008953 5.559199 4.745054 9.612252 10.225803 10.272678 1.782512 1.780634 0.000000 0.6248877 0.1910303 0.1513072 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11084 LenP2D= 35417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.24D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -912.357518907469 -912.410260751395 -0.052741843926 -912.205747146596 0.204513604799 -912.270425685698 -0.064678539103 -912.657595313067 -0.387169627369 -912.583114809934 0.074480503134 -912.792007385735 -0.208892575802 -912.835278505283 -0.043271119548 -912.845041615641 -0.009763110357 -912.845361456433 -0.000319840793 -912.845443914176 -0.000082457742 -912.845449639095 -0.000005724919 -912.845495113276 -0.000045474181 -912.845496509017 -0.000001395741 -912.845494919340 0.000001589677 -912.845497693415 -0.000002774075 -912.845498405466 -0.000000712051 -912.845498414319 -0.000000008853 -912.845498414789 -0.000000000470 -912.845498414892 -0.000000000103 -912.845498414954 -0.000000000062 -912.845498415 21 9.092368326699e+02 -5.265337234772e+03 1.863692951067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -4.49163278e+00 1.46193111e+00 -1.03815041e-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 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 7 7 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 1 0.078321071 -0.067870354 0.014565206 -0.081042811 -0.022810740 -0.006927080 -0.008343774 -0.000535950 0.002203044 0.004214303 -0.007618638 0.000075617 -0.003417212 0.010791627 -0.001971027 0.010693061 0.080341730 -0.008102513 0.004626063 -0.006500266 0.015953196 -0.003415080 -0.002871054 -0.012658720 0.004053584 0.008449783 0.003611379 0.008414269 -0.006346009 0.000981527 -0.005858439 -0.009027299 -0.002003111 -0.009570005 0.004537256 -0.001606063 0.003980445 0.002367375 -0.000382819 0.011466448 -0.019050666 0.005857281 0.013945907 0.016805434 -0.000796437 0.014018759 -0.022056703 0.003503226 0.002239039 0.020289574 0.004826978 -0.012427361 -0.007810338 -0.001998940 -0.023146086 -0.003086561 -0.006422615 0.006191446 0.019942696 -0.004483896 -0.007176657 0.014720383 -0.011701451 -0.003915590 -0.002788925 -0.008530996 0.001342627 0.010671636 0.008691989 0.004609666 -0.003269217 0.005405619 0.003049839 0.003016811 0.000934881 0.003554710 -0.001427027 0.000378905 -0.003208163 0.002907875 0.003690356 -0.006660019 0.000278118 -0.004681073 -0.005109142 0.005521478 -0.001670313 0.001343104 -0.001519205 0.000151932 0.002676691 -0.001238166 -0.000365000 -0.000271862 -0.006683662 -0.001147792 0.000203039 0.000440850 0.000247524 0.002557396 0.001834474 0.001219435 0.002974670 -0.000910230 0.001225062 0.001316391 0.000241687 0.001181298 -0.003330162 -0.000792531 -0.001946963 -0.005554810 0.000077360 0.002051332 -0.003345358 -0.009022605 0.000641022 0.081042811 0.016159365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -912.869963440770 -912.869982588088 -0.000019147318 -912.869958322122 0.000024265966 -912.869982023811 -0.000023701689 -912.869802541364 0.000179482447 -912.869801492073 0.000001049290 -912.869797390681 0.000004101392 -912.869804840647 -0.000007449966 -912.869805371168 -0.000000530521 -912.869805372930 -0.000000001762 -912.869805373383 -0.000000000452 -912.869805373428 -0.000000000045 -912.869805373423 0.000000000005 -912.869805373 13 9.086641513516e+02 -5.227219321468e+03 1.845002086913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.905219 -18.901470 -14.323091 -14.253865 -14.208616 -14.117833 -10.139107 -10.136367 -10.107724 -10.105026 -10.104116 -10.103092 -10.101253 -10.077906 -10.075556 -10.060307 -10.058012 -10.040010 -10.033542 -10.028387 -1.214922 -1.089566 -1.081906 -1.056393 -0.960755 -0.930409 -0.909015 -0.882204 -0.856734 -0.830313 -0.810916 -0.796393 -0.788458 -0.757789 -0.737715 -0.730676 -0.686967 -0.676034 -0.649172 -0.637200 -0.635228 -0.610295 -0.587628 -0.579937 -0.569146 -0.567786 -0.564451 -0.556910 -0.551221 -0.540355 -0.537835 -0.532941 -0.521193 -0.519461 -0.512600 -0.509702 -0.502204 -0.495841 -0.493588 -0.485146 -0.479888 -0.472781 -0.470853 -0.470183 -0.465564 -0.417596 -0.397974 -0.381300 -0.371583 -0.367332 -0.347354 -0.343723 -0.336564 -0.248364 -0.241343 -0.213813 -0.145498 -0.101597 -0.099154 -0.096609 -0.082857 -0.059174 -0.055303 -0.048679 -0.042625 -0.039521 -0.032155 -0.030122 -0.025003 -0.018209 -0.008671 -0.004751 -0.004499 0.003113 0.007701 0.016428 0.021002 0.028628 0.030875 0.035194 0.037575 0.044960 0.046076 0.052564 0.055215 0.067000 0.071364 0.078913 0.090850 0.092159 0.095668 0.104839 0.109830 0.112419 0.119646 0.124324 0.129711 0.134216 0.140062 0.150340 0.152297 0.158509 0.162246 0.164875 0.174600 0.178183 0.194669 0.200874 0.203181 0.215899 0.218851 0.220136 0.222667 0.231476 0.241800 0.251710 0.252905 0.257680 0.263664 0.265560 0.267104 0.277748 0.284489 0.298300 0.309515 0.314924 0.318015 0.323442 0.333237 0.342341 0.360366 0.372179 0.376012 0.409126 0.416338 0.428549 0.435013 0.436232 0.443337 0.485672 0.492859 0.504292 0.517736 0.533398 0.543360 0.564327 0.579000 0.588992 0.603957 0.618873 0.625363 0.645141 0.667766 0.670959 0.706749 0.711062 0.737371 0.754511 0.765809 0.776356 0.787124 0.802161 0.811267 0.819080 0.827348 0.848413 0.859464 0.879639 0.881281 0.902005 0.914051 0.924184 0.935709 0.947357 0.957379 0.965431 0.988249 1.002377 1.006838 1.022754 1.036393 1.078644 1.117279 1.124892 1.139842 1.153386 1.171851 1.183198 1.185988 1.221313 1.237043 1.246718 1.266640 1.324732 1.359326 1.430599 1.497663 1.685754 22.167177 22.262990 22.303162 22.328083 22.363807 22.384399 22.462668 22.488414 22.489678 22.503688 22.504756 22.512469 22.528201 22.590608 31.232938 31.313748 31.347420 31.410322 41.356916 41.463791 29.116543 29.116540 22.046928 22.045785 22.045350 22.046402 15.956387 15.956447 15.954583 15.956544 15.956462 15.957759 15.955925 15.952607 15.952533 15.954490 15.953975 15.954121 15.955156 15.955155 2.471528 1.860046 1.842378 2.774894 1.929527 1.607133 1.590473 1.914441 1.668673 1.506458 1.687735 1.528488 1.511030 1.649539 1.567539 1.897535 1.542276 1.629713 1.409750 1.475811 1.327782 2.065345 1.390832 1.549216 1.576635 1.321534 1.444965 1.503422 2.055422 1.212448 1.329349 1.034054 1.175094 1.236996 1.336651 1.163152 1.279773 1.240606 1.375790 1.220653 1.241117 1.316262 1.250740 1.285721 1.308302 1.347802 1.231792 1.703775 2.429700 2.355193 2.392346 1.655991 2.118954 1.721056 2.455744 1.488646 2.035205 1.919507 1.804658 1.739985 1.260710 1.660276 1.254602 1.519937 2.508175 1.556874 1.554375 1.165088 1.692136 1.563772 1.267687 1.336351 1.261333 1.461517 1.638470 1.238891 1.463528 1.435658 1.381865 1.185326 1.308277 1.482288 1.408847 1.343820 1.525589 1.514331 1.323569 1.252041 1.636419 1.694189 1.126231 2.088092 1.490555 2.023710 1.342904 1.527262 1.464928 1.726032 1.744803 1.840114 1.441644 1.637419 1.725296 1.793952 1.898547 1.261175 1.641825 1.550151 1.697190 1.980048 1.887618 2.012800 1.913899 1.930753 1.963203 1.946009 2.188001 1.769975 1.778194 1.962055 1.824859 1.754955 2.175951 1.798847 1.834444 1.977662 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27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N N 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 H -0.125575 -0.244703 -0.177525 -0.205870 -0.067357 0.057202 -0.412312 -0.427551 0.395934 0.404487 -0.453560 -0.463958 0.491905 0.270834 0.304878 -0.764929 -0.801442 -0.337253 -0.803668 -0.766369 0.286420 0.264646 0.289095 0.244447 0.276033 0.272035 0.287723 0.259723 0.267654 0.265047 0.253574 0.280403 0.304325 0.256079 0.258004 0.274715 0.252249 0.229106 0.305553 1.00000 -14.11783 -10.13911 -10.13637 -10.10772 -10.10503 -10.10412 -10.10309 -10.10125 -10.07791 -10.07556 -10.06031 -10.05801 -10.04001 -10.03354 -10.02839 -1.21492 -1.08957 -1.08191 -1.05639 -0.96076 -0.93041 -0.90902 -0.88220 -0.85673 -0.83031 -0.81092 -0.79639 -0.78846 -0.75779 -0.73772 -0.73068 -0.68697 -0.67603 -0.64917 -0.63720 -0.63523 -0.61029 -0.58763 -0.57994 -0.56915 -0.56779 -0.56445 -0.55691 -0.55122 -0.54035 -0.53783 -0.53294 -0.52119 -0.51946 -0.51260 -0.50970 -0.50220 -0.49584 -0.49359 -0.48515 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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 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 1 O 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N N 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 H -0.156099 -0.272945 -0.161620 -0.205265 -0.065237 0.049771 -0.435305 -0.408663 0.356720 0.367470 -0.438393 -0.442082 0.461646 0.258658 0.351015 -0.768213 -0.784098 -0.337509 -0.773196 -0.754182 0.316089 0.268735 0.289499 0.237961 0.273068 0.270324 0.299207 0.269468 0.263017 0.271726 0.252455 0.275458 0.309278 0.253076 0.255032 0.272528 0.248174 0.225513 0.306919 1.00000 -4.71422033e+00 1.54743979e+00 -1.14848351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.9824 3.9332 -0.2919 12.6148 -69.6169 -103.1043 -112.6724 5.8378 0.0510 1.1768 25.5143 -7.9731 -17.5412 5.8378 0.0510 1.1768 -267.3754 27.5202 -12.1837 -70.6896 -12.2633 -26.1143 7.1627 -4.7908 -13.7012 -6.0746 -5292.9676 -1899.0320 -286.1895 -113.0024 86.6845 54.3124 70.4984 -68.7107 62.2436 -1469.6126 -1168.1421 -369.8501 50.9846 -60.9842 -19.2874 0 -912.8698054 6.526E-9 5.03E-5 18.9692576,-5.9278213,-13.0414363,4.3402541,0.037934,0.8749219 C01 [X(C14H19N4O2)] -4.6923449 1.5041961 -0.2093195 @ -0.000007822 0.000003046 -0.000015631 0.000187088 0.000069952 -0.000006643 -0.000025633 -0.000050003 0.000011894 -0.000029633 -0.000037246 0.000064469 -0.000088762 0.000031974 0.000238657 -0.000184969 -0.000022699 0.000037360 0.000050096 -0.000006023 0.000004717 -0.000023544 0.000043474 0.000064239 0.000083142 0.000058196 -0.000060208 -0.000066436 0.000069478 -0.000007741 -0.000051654 -0.000021464 0.000022461 0.000051228 0.000019010 -0.000008056 0.000023209 -0.000051388 -0.000000192 0.000131659 0.000023029 -0.000185875 -0.000045746 -0.000037640 0.000012418 -0.000049205 -0.000031385 0.000030064 -0.000006643 -0.000037369 0.000025432 0.000041652 -0.000043254 -0.000135569 0.000034690 0.000012184 -0.000011860 -0.000001656 -0.000031524 -0.000014460 0.000007795 0.000035350 0.000038324 0.000043281 -0.000022551 -0.000014410 0.000020340 0.000009677 0.000004224 -0.000044498 0.000004086 -0.000026662 -0.000002797 -0.000004211 0.000003034 -0.000010143 -0.000005458 0.000010155 -0.000010751 -0.000021090 -0.000023736 -0.000010550 0.000003962 -0.000026119 0.000004724 -0.000018673 -0.000009853 0.000004637 -0.000002548 -0.000013964 -0.000003079 0.000013511 -0.000029155 0.000005126 0.000011342 0.000013646 0.000005016 0.000019495 -0.000001302 -0.000008342 -0.000005002 -0.000005509 -0.000010418 0.000002519 -0.000002244 -0.000002435 0.000000978 0.000002272 -0.000015185 0.000005093 0.000006451 0.000013937 0.000006425 0.000019012 -0.000007719 0.000006748 -0.000009642 256.17539999999985 AuxInfo=1/0/N:19,16,17,20,7,8,11,12,18,13,9,10,14,15,5,3,4,6,1,2/E:(2,3)(7,8)(11,12)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:39O1O1NNN2NCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s3;s3;s9;s10;s11s12;s4s5;s4s6;s9;s10;s5s15;s13;s14;s7;s7;s8;s8;s11;s12;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000185430 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 1 1 AuxInfo=1/0/N:19,16,17,20,7,8,11,12,18,13,9,10,14,15,5,3,4,6,1,2/E:(2,3)(7,8)(11,12)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:39O1O1NNN2NCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s3;s3;s9;s10;s11s12;s4s5;s4s6;s9;s10;s5s15;s13;s14;s7;s7;s8;s8;s11;s12;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13371.inp" -scrdir="/scratch/" chk=000185430-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 000185430 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 16 16 14 14 14 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 2 2 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 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 (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| 0.000237 0.000073 0.173526 0.027731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.068843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.6832510634 238 556 238 73 73 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 39 39 39 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 0 256.17539999999985 AuxInfo=1/0/N:19,16,17,20,7,8,11,12,18,13,9,10,14,15,5,3,4,6,1,2/E:(2,3)(7,8)(11,12)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:39O1O1NNN2NCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s3;s3;s9;s10;s11s12;s4s5;s4s6;s9;s10;s5s15;s13;s14;s7;s7;s8;s8;s11;s12;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291234 0.000000 6.110137 4.022584 0.000000 3.659275 2.869828 3.832867 0.000000 4.232737 4.604896 5.959837 2.282380 0.000000 1.284957 1.313557 4.882345 2.529080 3.666054 0.000000 4.857739 3.036385 1.501017 2.511699 4.585151 3.625984 0.000000 4.448461 2.853890 2.532198 1.474836 3.698219 3.173425 1.559059 0.000000 6.285224 4.025086 1.398882 4.682762 6.925651 5.147244 2.505522 3.352139 0.000000 7.327173 5.337120 1.398234 4.585979 6.498688 6.075095 2.503081 3.337184 2.436227 0.000000 7.639577 5.358401 2.413535 5.964043 8.201017 6.515890 3.789810 4.557023 1.406005 2.798550 0.000000 8.508501 6.393418 2.415245 5.889081 7.846579 7.263660 3.788288 4.547157 2.805433 1.402595 2.413207 0.000000 8.685673 6.442877 2.833992 6.517930 8.647060 7.493614 4.334342 5.089638 2.470658 2.466341 1.415542 1.418266 0.000000 4.550239 4.215669 4.789973 1.402777 1.361067 3.632183 3.534560 2.558217 5.829324 5.230570 7.033824 6.550855 7.385780 0.000000 2.327597 2.350214 4.763951 1.418224 2.280617 1.426218 3.361832 2.610211 5.381975 5.724857 6.744779 7.018250 7.499307 2.246546 0.000000 5.334321 3.089264 2.522926 4.665033 6.883556 4.360016 2.905288 3.583616 1.505506 3.814184 2.530446 4.310167 3.845540 5.992150 4.973024 0.000000 7.595279 5.906756 2.521546 4.452208 5.949684 6.360791 2.895418 3.546693 3.815233 1.509382 4.307332 2.529893 3.846320 4.701522 5.701665 5.040433 0.000000 2.893389 3.684033 5.943808 2.264325 1.383031 2.540430 4.497241 3.709489 6.697286 6.748295 8.050265 8.091436 8.707776 2.198823 1.403421 6.361533 6.462314 0.000000 10.112827 7.844853 4.340512 7.990646 10.111466 8.939100 5.840924 6.546561 3.853389 3.848980 2.551959 2.552945 1.506583 8.829225 8.980940 5.079825 5.080646 10.195384 0.000000 6.021772 5.426533 4.965090 2.571682 2.518789 5.032854 4.017128 3.117383 6.158513 5.003446 7.177318 6.224873 7.245736 1.495731 3.700119 6.651795 4.180891 3.644007 8.597711 0.000000 4.178374 2.314706 2.129699 2.802273 4.815742 3.046949 1.098388 2.174900 2.619661 3.355184 4.006058 4.516145 4.818712 4.001605 3.179193 2.457505 3.885538 4.414487 6.298976 4.781308 0.000000 5.288597 3.800379 2.127605 2.717252 4.386380 4.127453 1.099895 2.196468 3.345234 2.626482 4.506138 4.005900 4.813520 3.376021 3.614934 3.874574 2.469501 4.494233 6.292998 3.699897 1.783583 0.000000 4.242897 2.442295 2.827037 2.110678 4.310831 3.009984 2.190382 1.100791 3.187609 3.824943 4.350580 4.834248 5.089956 3.322416 2.842111 3.131500 4.358566 4.084420 6.483873 3.984195 2.472212 3.098216 0.000000 5.439997 3.929097 2.749611 2.086913 3.947445 4.189133 2.201864 1.102843 3.720259 3.104610 4.699270 4.235323 4.952299 2.634632 3.431289 4.286803 3.103243 4.298754 6.336643 2.633972 3.091658 2.589160 1.788031 0.000000 7.997748 5.720140 3.392137 6.726524 8.997106 6.963274 4.648372 5.348432 2.144911 3.891224 1.093080 3.415179 2.179084 7.881377 7.372999 2.702378 5.399779 8.728488 2.774293 8.120860 4.684081 5.442524 4.967754 5.575494 0.000000 9.444792 7.388893 3.395024 6.607931 8.411099 8.186861 4.647133 5.334375 3.898229 2.145602 3.414722 1.093177 2.181427 7.095176 7.819494 5.402714 2.705527 8.797911 2.774459 6.559074 5.455636 4.688074 5.716093 4.862711 4.337364 0.000000 4.474196 2.211335 2.847702 3.961371 6.150782 3.487000 2.788725 3.015538 2.198103 4.200018 3.337195 4.882069 4.574038 5.336748 4.151594 1.101717 5.261932 5.554900 5.856471 6.126547 2.315899 3.848224 2.346228 3.825501 3.555587 5.955828 0.000000 5.099742 3.042402 2.904049 4.832658 6.916753 4.243816 3.011652 3.974021 2.171023 4.195592 3.212286 4.804597 4.447448 6.148392 4.959327 1.107153 5.281097 6.298533 5.684806 6.919790 2.256121 3.796526 3.713591 4.803937 3.391533 5.869615 1.767181 0.000000 6.019111 3.848025 3.417472 5.655871 7.877563 5.158605 3.983738 4.553446 2.138851 4.574600 2.597486 4.791578 4.012096 6.998165 5.901343 1.099982 5.920349 7.302375 4.998863 7.645268 3.549152 4.955050 3.953446 5.189309 2.303355 5.869188 1.782359 1.777694 0.000000 7.503502 5.966102 2.894820 4.589213 5.908863 6.340234 2.981264 3.915406 4.192496 2.176320 4.806858 3.222429 4.458756 4.799918 5.695498 5.272163 1.106547 6.376009 5.700474 4.422629 3.801604 2.224491 4.820150 3.706079 5.872233 3.409371 5.545552 5.280916 6.212833 0.000000 7.133290 5.615080 2.849042 3.720262 5.063556 5.900482 2.801702 2.979289 4.196333 2.191687 4.863556 3.313663 4.551143 3.779386 5.061612 5.266622 1.103255 5.705987 5.828451 3.119547 3.874676 2.391291 3.883903 2.342834 5.936287 3.530963 5.257226 5.574786 6.199310 1.785365 0.000000 8.674997 6.974390 3.418458 5.432563 6.798531 7.434364 3.976909 4.526197 4.578638 2.142865 4.790408 2.597113 4.014406 5.542091 6.729683 5.922380 1.100115 7.427012 5.000645 4.789017 4.966042 3.559181 5.292130 3.925233 5.868264 2.305863 6.205543 6.216843 6.716235 1.776191 1.775587 0.000000 2.811751 4.231486 6.911637 3.323972 2.171924 2.949667 5.448998 4.737961 7.590571 7.771149 8.965737 9.116476 9.690882 3.237517 2.237790 7.113877 7.496799 1.087054 11.181793 4.626901 5.229060 5.438977 5.020704 5.372831 9.590266 9.843648 6.284149 6.965178 8.010836 7.345473 6.765099 8.469910 0.000000 10.761000 8.523022 4.863236 8.345275 10.372238 9.545067 6.333465 6.912601 4.612260 4.111002 3.425415 2.729058 2.173160 9.047166 9.446626 5.935872 5.125363 10.591294 1.102534 8.636922 6.934981 6.700070 6.921031 6.531017 3.769003 2.548194 6.617092 6.585592 5.934191 5.844175 5.833163 4.827223 11.616149 0.000000 10.267839 7.978201 4.862975 8.389663 10.578630 9.138406 6.334631 6.923235 4.111009 4.610570 2.722768 3.431420 2.172740 9.317924 9.301396 5.118187 5.940696 10.571901 1.102295 9.175734 6.696844 6.930421 6.686441 6.770547 2.537033 3.777020 5.864963 5.817500 4.814915 6.599309 6.593661 5.944381 11.532127 1.791755 0.000000 10.607534 8.357070 4.827085 8.612694 10.714029 9.465868 6.308503 7.210540 4.336933 4.325290 3.074572 3.063586 2.154722 9.460861 9.554222 5.497837 5.487568 10.767352 1.107915 9.259788 6.680284 6.662700 7.214451 7.078128 3.204451 3.183979 6.396504 5.923776 5.397239 5.931973 6.365145 5.378534 11.730001 1.777414 1.777548 0.000000 6.423224 5.637592 4.977559 2.933199 3.253085 5.381221 4.260065 3.136422 6.075115 4.953009 6.973123 6.031952 6.991282 2.174565 4.149225 6.637229 4.285078 4.261580 8.266595 1.105991 5.104076 4.164476 3.812656 2.380738 7.885298 6.339771 6.080731 7.075020 7.547112 4.782121 3.189060 4.787863 5.259552 8.232370 8.776361 9.028557 0.000000 6.486376 5.661218 4.500098 2.959550 3.254103 5.425410 3.685753 3.193002 5.811320 4.328174 6.760734 5.551077 6.691203 2.177459 4.183132 6.482129 3.291153 4.282556 8.024629 1.106243 4.552785 3.145756 4.205250 2.659717 7.769804 5.797909 6.131510 6.690286 7.503368 3.443312 2.280646 3.853491 5.279793 8.039222 8.704308 8.604820 1.795350 0.000000 6.580648 6.291930 6.035027 3.427718 2.579888 5.730292 5.048681 4.176917 7.248202 6.013691 8.266288 7.219231 8.292875 2.105292 4.325812 7.716923 5.056549 3.913280 9.622525 1.100208 5.758612 4.634451 5.012275 3.725694 9.217850 7.472924 7.166357 7.940646 8.718885 5.208062 4.008954 5.559199 4.745053 9.612252 10.225803 10.272679 1.782511 1.780634 0.000000 C14H19N4O2(1+) 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 0 256.17539999999985 AuxInfo=1/0/N:19,16,17,20,7,8,11,12,18,13,9,10,14,15,5,3,4,6,1,2/E:(2,3)(7,8)(11,12)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:39O1O1NNN2NCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s3;s3;s9;s10;s11s12;s4s5;s4s6;s9;s10;s5s15;s13;s14;s7;s7;s8;s8;s11;s12;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248876 0.1910303 0.1513072 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= 12561 NPrTT= 64023 LenC2= 11084 LenP2D= 35417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.24D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -912.369156788867 -912.395260252657 -0.026103463790 -911.954711497700 0.440548754957 -911.918072310159 0.036639187541 -911.917951073988 0.000121236171 -912.066842589631 -0.148891515643 -910.661379971633 1.405462617998 -909.704679702532 0.956700269101 -912.601481844957 -2.896802142425 -912.203597549714 0.397884295243 -912.820903420543 -0.617305870829 -912.841116306297 -0.020212885755 -912.863339338906 -0.022223032609 -912.869632314924 -0.006292976018 -912.869839401320 -0.000207086396 -912.869868790397 -0.000029389077 -912.869870783128 -0.000001992731 -912.869871775064 -0.000000991936 -912.869872442637 -0.000000667573 -912.869872791581 -0.000000348944 -912.869872843330 -0.000000051749 -912.869872849036 -0.000000005706 -912.869872850255 -0.000000001219 -912.869872850385 -0.000000000131 -912.869872850674 -0.000000000288 -912.869872851 25 9.086639159206e+02 -5.227218970469e+03 1.845001930634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 780000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.61D+02 1.77D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 6.44D+02 9.10D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.42D+00 7.54D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.95D-04 2.59D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.00D-07 3.19D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.76D-12 6.02D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.15D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.743 0.395 218.144 16.181 1.257 102.123 485.398 4.451 485.675 48.890 2.583 173.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5001.400S 2017-10-10T18:32:40.000+02:00 -18.90522 -18.90147 -14.32309 -14.25387 -14.20861 -14.11783 -10.13911 -10.13637 -10.10772 -10.10502 -10.10412 -10.10310 -10.10126 -10.07791 -10.07556 -10.06031 -10.05801 -10.04000 -10.03354 -10.02839 -1.21492 -1.08957 -1.08190 -1.05639 -0.96075 -0.93041 -0.90902 -0.88221 -0.85674 -0.83031 -0.81092 -0.79639 -0.78846 -0.75779 -0.73772 -0.73068 -0.68697 -0.67603 -0.64917 -0.63720 -0.63523 -0.61030 -0.58763 -0.57994 -0.56915 -0.56779 -0.56445 -0.55691 -0.55122 -0.54036 -0.53784 -0.53294 -0.52119 -0.51946 -0.51260 -0.50970 -0.50221 -0.49584 -0.49359 -0.48515 -0.47989 -0.47278 -0.47085 -0.47018 -0.46556 -0.41760 -0.39797 -0.38130 -0.37158 -0.36733 -0.34735 -0.34372 -0.33656 -0.24836 -0.24134 -0.21381 -0.14550 -0.10159 -0.09916 -0.09662 -0.08286 -0.05917 -0.05532 -0.04868 -0.04262 -0.03952 -0.03217 -0.03012 -0.02501 -0.01822 -0.00867 -0.00475 -0.00450 0.00311 0.00768 0.01643 0.02100 0.02862 0.03087 0.03519 0.03757 0.04496 0.04607 0.05255 0.05521 0.06700 0.07135 0.07891 0.09085 0.09215 0.09568 0.10484 0.10981 0.11241 0.11963 0.12433 0.12971 0.13415 0.14007 0.15033 0.15230 0.15852 0.16224 0.16487 0.17461 0.17818 0.19460 0.20087 0.20313 0.21589 0.21885 0.22015 0.22264 0.23148 0.24181 0.25170 0.25289 0.25769 0.26368 0.26556 0.26710 0.27778 0.28448 0.29830 0.30952 0.31493 0.31801 0.32345 0.33323 0.34233 0.36035 0.37218 0.37601 0.40913 0.41635 0.42857 0.43502 0.43621 0.44334 0.48568 0.49286 0.50430 0.51772 0.53340 0.54335 0.56434 0.57903 0.58899 0.60396 0.61886 0.62534 0.64515 0.66778 0.67095 0.70675 0.71106 0.73737 0.75451 0.76580 0.77636 0.78712 0.80216 0.81128 0.81908 0.82735 0.84841 0.85943 0.87965 0.88130 0.90202 0.91404 0.92419 0.93570 0.94735 0.95739 0.96543 0.98825 1.00237 1.00683 1.02275 1.03638 1.07864 1.11727 1.12490 1.13985 1.15337 1.17186 1.18320 1.18598 1.22130 1.23700 1.24671 1.26665 1.32473 1.35932 1.43061 1.49766 1.68574 22.16717 22.26299 22.30316 22.32808 22.36380 22.38439 22.46266 22.48841 22.48968 22.50369 22.50476 22.51247 22.52820 22.59061 31.23293 31.31374 31.34742 31.41032 41.35691 41.46379 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 O O N N N N 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 H -0.156101 -0.272936 -0.161445 -0.205195 -0.065203 0.049748 -0.435461 -0.408928 0.356642 0.367258 -0.438297 -0.442015 0.461686 0.258579 0.351037 -0.768256 -0.784089 -0.337504 -0.773195 -0.754143 0.316137 0.268791 0.289578 0.238074 0.273060 0.270335 0.299209 0.269467 0.263014 0.271722 0.252469 0.275464 0.309256 0.253079 0.255026 0.272527 0.248177 0.225513 0.306919 1.00000 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 O O N N N N C C C C C C C C C C C C C C -0.156101 -0.272936 -0.161445 -0.205195 -0.065203 0.049748 0.149467 0.118725 0.356642 0.367258 -0.165237 -0.171679 0.461686 0.258579 0.351037 0.063433 0.015566 -0.028248 0.007437 0.026466 1.00000 -4.68366597e+00 1.54520568e+00 1.67902294e-02 2.62742956e+02 3.95251605e-01 2.18143758e+02 1.61811291e+01 1.25693524e+00 1.02122898e+02 -5.1997 -0.0006 -0.0005 -0.0001 2.5771 5.3000 16.3585 23.0621 37.5059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2562 23.0311 37.4923 57.0370 69.2688 92.2255 113.0437 130.9522 150.6301 166.0360 170.7479 176.6547 195.9405 211.7558 214.7605 271.3489 278.3323 297.8040 319.7717 340.7936 372.7451 390.1658 402.0671 416.5927 489.5443 501.8958 537.1740 541.8075 557.2319 559.4161 572.5274 591.0361 659.2032 670.1439 688.8350 720.7740 733.1241 755.5383 786.3869 816.0053 872.0335 886.1060 906.9937 915.4464 933.0317 963.9222 974.4774 1014.8174 1018.9299 1025.5089 1037.3675 1040.4744 1042.7497 1044.8367 1050.7722 1099.8414 1132.0476 1136.9985 1167.5017 1194.4972 1202.4571 1219.2761 1258.7669 1286.4157 1307.3275 1317.9376 1335.8438 1338.6506 1341.8042 1351.5986 1380.2966 1399.1504 1400.8954 1403.6131 1404.9354 1413.7674 1422.8189 1424.9493 1449.6699 1459.9889 1466.1751 1469.7593 1470.4597 1472.2648 1472.9303 1476.2542 1485.7875 1489.5564 1491.1993 1522.2906 1563.8583 1636.8955 2983.6708 2987.3909 2995.2355 2995.6323 3047.6361 3060.8692 3073.8630 3076.0026 3079.9212 3082.2117 3107.8261 3113.4771 3121.6014 3125.5132 3125.9785 3141.3534 3173.4761 3175.8386 3251.4155 1.0282 4.1547 4.3168 7.1567 4.8108 4.1645 4.4513 3.5359 1.6269 1.6475 1.9026 1.5961 1.5289 1.6600 4.7955 5.7216 2.5400 3.7898 2.2574 2.8057 4.5441 4.0048 2.8110 5.9022 4.7559 2.9811 3.0864 3.8005 3.7233 3.6512 4.2288 4.7458 4.8802 5.0487 8.5473 3.5759 4.6281 7.1186 1.4939 3.0794 1.2406 1.4409 3.2179 1.2810 2.9507 3.4577 1.6535 3.3625 1.5975 1.7058 1.4342 1.6313 1.5278 1.6440 1.6489 2.9741 3.1313 5.2780 2.5391 1.6193 1.9995 3.7399 2.1384 1.3259 4.0673 1.6254 3.2481 2.5419 3.4093 2.1054 1.8058 1.3611 1.1874 1.5419 1.4963 1.3453 1.7986 1.5522 1.2850 1.1579 2.4821 1.1664 1.2299 1.1129 1.1432 1.1749 1.3234 1.4615 2.5676 1.1219 5.9058 5.8980 1.0400 1.0420 1.0421 1.0440 1.0598 1.0979 1.0912 1.0625 1.0918 1.0904 1.1033 1.1012 1.0981 1.0956 1.0996 1.1066 1.0932 1.0945 1.1002 0.0002 0.0013 0.0036 0.0137 0.0136 0.0209 0.0335 0.0357 0.0217 0.0268 0.0327 0.0293 0.0346 0.0439 0.1303 0.2482 0.1159 0.1980 0.1360 0.1920 0.3720 0.3592 0.2677 0.6035 0.6715 0.4424 0.5247 0.6573 0.6812 0.6732 0.8167 0.9768 1.2495 1.3359 2.3895 1.0945 1.4656 2.3942 0.5443 1.2081 0.5558 0.6666 1.5597 0.6325 1.5135 1.8929 0.9251 2.0402 0.9772 1.0569 0.9093 1.0405 0.9788 1.0574 1.0726 2.1196 2.3643 4.0201 2.0392 1.3613 1.7034 3.2758 1.9963 1.2928 4.0956 1.6634 3.4150 2.6837 3.6166 2.2661 2.0271 1.5699 1.3730 1.7897 1.7401 1.5843 2.1453 1.8569 1.5911 1.4542 3.1437 1.4846 1.5669 1.4213 1.4613 1.5086 1.7213 1.9106 3.3639 1.5318 8.5099 9.3111 5.4547 5.4790 5.5085 5.5198 5.7999 6.0602 6.0749 5.9233 6.1021 6.1031 6.2788 6.2896 6.3042 6.3057 6.3308 6.4337 6.4869 6.5042 6.8527 0.9850 0.5332 0.0950 0.7795 1.8878 0.4617 2.3266 5.1710 1.1830 0.8220 4.6251 2.1418 1.0154 0.1163 4.9077 3.7804 0.7324 4.2032 2.5897 1.6242 1.8423 10.9868 0.3965 0.7822 3.9415 0.2013 0.1074 3.3334 2.0425 4.2457 0.8167 1.4623 7.8270 5.2028 8.0638 1.6395 2.4880 13.9648 3.1140 2.5174 16.1350 20.2016 2.8697 0.2331 0.5880 0.0761 3.5163 3.0626 0.7499 8.9848 1.6771 5.2513 3.1728 26.6665 4.7710 15.5109 25.1960 30.1471 167.5217 1.0567 27.5177 7.2595 19.7473 7.0524 93.9670 14.7305 173.6962 11.1411 143.5958 54.8822 36.0248 28.7687 54.7641 19.6647 41.5999 51.0659 6.1350 16.3783 6.7984 13.4259 117.3620 23.1749 48.3597 45.5340 11.0284 14.5436 42.5911 56.3459 31.3324 20.7998 75.9554 177.6320 18.1457 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