Gaussian 09 GINC-KIMIK2030 CBGUSER 000127692 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 463.0405829999999 0 1 AuxInfo=1/0/N:29,27,25,22,24,20,21,28,23,26,19,18,17,5,7,14,15,16,9,10,12,13,6,4,11,8,3,1,2/E:(16,17)/CRV:2.3,3.3,8.3,10.3,12.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:47P4P4P4OOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s4s20;s20;s4s17s22;s6s21;s17;s7s17s18;s25;s18s19s27;s19;s20;s21;s22;s22;s23;s24;s24;s5;s25;s27;s19;s9;s29;s29;s29;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10593.inp" -scrdir="/scratch/" chk=000127692.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000127692 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 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 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 R46 R47 R48 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 9 12 14 15 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 27 27 29 29 29 6 8 9 10 8 11 12 13 11 14 15 16 21 23 20 37 24 26 41 45 46 47 23 25 26 26 28 28 29 40 21 22 30 24 31 23 32 33 34 35 36 27 38 28 39 42 43 44 1.6181 1.6156 1.6177 1.5012 1.6144 1.6156 1.6166 1.5003 1.6161 1.6163 1.616 1.5004 1.4407 1.4347 1.4259 0.9725 1.4173 1.2324 0.9809 0.9808 0.98 0.981 1.4337 1.3852 1.4166 1.3845 1.3072 1.3757 1.4274 1.0161 1.5223 1.5112 1.0936 1.5232 1.0957 1.52 1.0946 1.0966 1.0964 1.0924 1.095 1.3316 1.0781 1.4861 1.0813 1.0947 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 6 6 6 8 8 9 8 8 8 11 11 12 11 11 11 14 14 15 21 20 1 1 1 2 2 3 3 23 23 25 26 28 28 29 5 5 5 21 21 22 4 4 4 20 20 24 20 20 20 23 23 32 4 4 4 17 17 22 6 6 6 21 21 35 17 17 27 7 7 17 25 25 28 18 18 19 19 19 19 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 8 9 11 12 14 15 17 17 17 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 23 37 24 2 41 3 45 46 47 25 26 26 28 29 40 40 21 22 30 22 30 30 20 24 31 24 31 31 23 32 33 32 33 33 17 22 34 22 34 34 21 35 36 35 36 36 27 38 38 17 18 18 28 39 39 19 27 27 42 43 44 43 44 44 104.544 104.3805 114.8244 103.2221 114.1796 114.378 103.3786 103.8527 115.2194 103.4668 114.5977 114.8093 103.0818 103.5855 114.6348 103.479 115.1461 115.3128 109.2835 107.3735 119.9652 131.3908 118.9064 131.8176 118.9849 119.2775 118.9424 118.6044 121.9369 119.4586 121.0758 122.0919 120.2675 117.636 109.8966 109.6894 107.2238 103.0882 114.5213 112.3718 106.26 107.905 108.3642 112.8994 111.373 109.8232 102.4893 113.9341 109.7448 111.5181 111.1235 108.0029 109.3209 107.3426 107.2528 112.8199 109.7784 110.1433 109.015 108.0038 110.2024 111.5152 110.3031 107.7688 122.6635 119.1163 118.2149 121.0171 120.1962 118.7867 116.3632 123.3592 120.2731 120.1531 121.6521 118.1947 111.2055 109.9549 111.2056 107.667 109.0018 107.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 8 9 10 6 9 10 6 8 10 11 12 13 8 12 13 8 11 13 14 15 16 11 15 16 11 14 16 23 23 23 21 21 21 37 37 37 1 1 1 25 25 25 26 26 26 23 23 26 26 23 23 25 25 28 28 26 26 29 29 40 40 28 28 28 40 40 40 5 5 5 22 22 22 30 30 30 5 5 5 21 21 21 30 30 30 4 4 4 20 20 20 31 31 31 20 20 20 32 32 32 33 33 33 17 17 38 38 25 25 39 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 6 6 6 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 11 11 11 14 14 14 15 15 15 21 21 21 23 23 23 20 20 20 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 2 2 2 41 41 41 1 1 1 3 3 3 45 45 45 2 2 2 46 46 46 47 47 47 20 24 31 17 22 34 21 22 30 21 35 36 4 22 34 4 22 34 27 38 27 38 7 18 7 18 7 17 19 27 18 27 18 27 42 43 44 42 43 44 4 24 31 4 24 31 4 24 31 23 32 33 23 32 33 23 32 33 6 35 36 6 35 36 6 35 36 4 17 34 4 17 34 4 17 34 28 39 28 39 18 19 18 19 -54.1069 53.9801 -179.9983 -86.3055 164.7576 39.9891 171.3605 -79.5801 45.0593 174.2114 66.4412 -59.9892 -53.801 54.2592 -179.9979 -174.4015 77.8941 -47.7131 65.903 173.5013 -60.0054 -176.1059 76.2152 -50.5271 174.7354 -77.9645 48.6724 -12.7364 108.6085 -132.5259 -131.6729 -8.9863 109.3568 -64.8022 -177.4642 60.2485 179.9991 58.6744 -58.8104 32.0489 -87.3063 149.4404 -148.0156 92.6293 -30.6241 179.9618 -0.8932 0.0246 179.1697 -0.0404 179.9869 179.8946 -0.0781 -179.9149 0.058 179.9911 0.0134 1.0311 -178.9905 -179.7702 0.2082 -61.0733 179.7708 60.6046 119.7079 0.552 -118.6142 -87.6672 154.2435 30.1443 29.2056 -88.8837 147.0171 151.5876 33.4983 -90.6009 83.6329 -36.9871 -158.224 -33.3866 -154.0065 84.7565 -157.1988 82.1812 -39.0557 -177.5896 -58.4288 61.2814 -60.467 58.6937 178.404 64.479 -176.3603 -56.65 26.8767 147.3707 -89.5788 149.1515 -90.3544 32.696 -90.2861 30.208 153.2584 0.0444 179.2733 -179.108 0.1209 -0.0655 179.9564 -179.3198 0.7021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 24753 NPrTT= 123916 LenC2= 19906 LenP2D= 57991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 1.69D-03 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 96 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00155 0.00383 0.00553 0.00660 0.00681 0.00953 0.01003 0.01104 0.01293 0.01322 0.01395 0.01454 0.01678 0.01811 0.01981 0.01997 0.02037 0.02270 0.02468 0.02786 0.02954 0.03165 0.03785 0.04083 0.05019 0.05244 0.05398 0.05739 0.05891 0.05947 0.06165 0.06448 0.06941 0.07070 0.07608 0.07657 0.07807 0.07949 0.08285 0.08774 0.09733 0.11174 0.11576 0.12052 0.12087 0.12452 0.13056 0.13604 0.13779 0.14044 0.14302 0.14454 0.15161 0.15388 0.15679 0.15845 0.15966 0.15997 0.16096 0.16147 0.16300 0.17326 0.17439 0.17745 0.18616 0.19249 0.19813 0.20163 0.21250 0.21916 0.22062 0.22159 0.22697 0.23555 0.24730 0.24807 0.25069 0.25293 0.26543 0.27483 0.28743 0.28911 0.30096 0.30360 0.31188 0.32122 0.32696 0.33735 0.34024 0.34143 0.34223 0.34246 0.34267 0.34276 0.34323 0.34386 0.34510 0.34638 0.35727 0.35865 0.36370 0.36731 0.37334 0.39218 0.39714 0.40678 0.41512 0.42414 0.43069 0.44544 0.44973 0.46239 0.47166 0.47696 0.48294 0.48620 0.49266 0.49607 0.50687 0.51389 0.52541 0.53208 0.53496 0.55660 0.59525 0.63097 0.73644 0.75857 0.76475 0.89621 0.90657 1.07988 2.57639 6.52410 RFO step: Lambda=-4.21517510D-07. 1 2 3 0.00130053 0.00000142 0.00000000 0.00000118 0.00000042 0.00000042 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 R46 R47 R48 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 A76 A77 A78 A79 A80 A81 A82 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 D104 D105 D106 D107 D108 D109 D110 D111 3.19073 3.28121 3.20452 3.03501 3.35002 3.23738 3.25123 2.96458 3.38258 3.15950 3.19394 3.00467 2.81845 2.78518 2.77533 1.87229 2.85527 2.38146 1.87646 1.96177 1.94888 1.89889 2.83084 2.56990 2.80360 2.60737 2.55180 2.59510 2.77619 1.92857 2.92674 2.90579 2.09204 2.89741 2.08520 2.92329 2.07580 2.08416 2.08211 2.08573 2.08316 2.64193 2.06589 2.76234 2.06905 2.08893 2.08894 2.07926 1.81378 1.72351 2.12755 1.89049 1.89944 1.98924 1.78329 1.80547 1.97143 1.72950 2.03194 2.09844 1.77656 1.80714 1.92413 1.78539 2.05462 2.07781 1.90626 1.91519 2.09855 2.22610 2.00475 2.14589 1.99342 1.98623 1.93137 2.15145 2.01573 2.11600 2.12220 2.15782 2.05600 2.06897 1.94271 1.86530 1.93989 1.80646 1.93904 1.96544 1.84969 1.83539 1.87311 1.99329 1.96095 1.94034 1.80992 1.94180 1.93108 1.94349 1.92628 1.90982 1.89747 1.86544 1.90664 1.97446 1.86616 1.95268 1.86141 1.91439 1.87856 1.93685 1.93199 1.93808 2.11663 2.02750 2.13901 2.04624 2.19838 2.03855 2.03245 2.08443 2.12556 2.06780 2.13628 2.07910 1.93442 1.93550 1.87544 1.90401 1.90681 1.90720 0.38566 2.33090 -1.76269 -2.31250 2.15015 -0.02123 2.74904 -1.65091 0.46594 2.03033 0.23996 -2.05628 -1.55811 0.29172 2.56866 -0.34501 -2.17661 1.87360 -2.95526 -1.10688 1.13414 -1.62962 2.78822 0.47519 0.99139 2.83307 -1.15093 -0.22048 1.89656 -2.31917 -2.27927 -0.14252 1.97330 -1.23487 3.08750 0.93658 2.89666 0.79787 -1.31266 0.23671 -1.83260 2.29318 -2.90111 1.31276 -0.84465 3.08281 -0.06904 -0.06276 3.06858 -0.00912 3.12971 3.13616 -0.00820 -3.11131 0.03332 -3.13668 0.01017 -0.00989 3.12662 -3.12088 0.01564 -2.07091 2.09476 0.01138 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-0.00009 0.00007 -0.00007 -0.00013 0.00000 -0.00012 0.00001 0.00279 0.00286 0.00274 0.00279 0.00285 0.00273 -0.00021 -0.00015 -0.00020 -0.00025 -0.00019 -0.00024 -0.00014 -0.00008 -0.00013 0.00029 0.00029 0.00035 0.00027 0.00027 0.00033 0.00021 0.00021 0.00027 0.00030 0.00025 0.00034 0.00032 0.00027 0.00036 0.00035 0.00030 0.00039 -0.00020 -0.00004 -0.00014 -0.00025 -0.00008 -0.00018 -0.00027 -0.00010 -0.00020 -0.00006 -0.00002 0.00012 0.00016 0.00015 0.00001 0.00013 -0.00001 -0.00043 -0.00063 0.00027 0.00002 -0.00006 0.00061 -0.00019 -0.00005 -0.00031 0.00012 -0.00005 -0.00002 0.00011 -0.00014 0.00022 0.00003 -0.00015 -0.00005 0.00000 0.00071 -0.00005 -0.00011 0.00003 -0.00003 0.00027 -0.00012 0.00001 -0.00004 -0.00004 -0.00001 -0.00016 -0.00009 -0.00004 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00032 -0.00006 -0.00010 0.00000 -0.00008 -0.00004 -0.00016 -0.00029 0.00014 0.00012 -0.00008 0.00019 -0.00015 0.00045 -0.00004 -0.00009 0.00007 -0.00019 -0.00002 -0.00005 0.00032 0.00045 -0.00012 -0.00067 -0.00015 0.00016 -0.00027 0.00006 -0.00003 -0.00003 0.00005 0.00001 -0.00001 0.00002 -0.00008 -0.00025 -0.00014 0.00009 0.00022 0.00016 -0.00010 0.00004 -0.00012 0.00021 0.00011 -0.00017 -0.00011 0.00005 0.00005 0.00002 -0.00004 0.00002 0.00016 0.00006 -0.00005 -0.00008 0.00000 -0.00009 -0.00008 0.00001 0.00003 0.00002 0.00006 -0.00004 0.00000 0.00004 -0.00004 -0.00009 0.00013 -0.00004 0.00002 0.00001 0.00005 -0.00008 0.00000 0.00008 0.00010 -0.00010 0.00004 -0.00003 -0.00021 0.00019 0.00007 0.00013 -0.00005 0.00062 0.00056 0.00066 0.00062 0.00094 0.00081 -0.00081 -0.00081 -0.00093 -0.00077 -0.00108 -0.00078 0.00047 0.00067 0.00054 0.00085 0.00084 0.00088 0.00084 0.00043 0.00072 0.00087 0.00081 0.00068 -0.00024 -0.00003 -0.00026 0.00017 0.00020 0.00010 0.00279 0.00286 0.00291 -0.00047 -0.00046 -0.00044 -0.00081 -0.00094 -0.00078 -0.00039 -0.00053 -0.00036 0.00034 0.00031 -0.00010 -0.00013 -0.00014 -0.00023 0.00026 0.00017 -0.00023 -0.00013 0.00012 0.00001 -0.00006 0.00004 -0.00081 -0.00070 0.00349 0.00353 0.00333 0.00424 0.00428 0.00408 0.00050 0.00040 0.00036 0.00022 0.00012 0.00008 0.00058 0.00047 0.00043 -0.00025 -0.00024 -0.00033 -0.00009 -0.00008 -0.00017 -0.00050 -0.00048 -0.00058 0.00101 0.00098 0.00099 0.00103 0.00100 0.00101 0.00121 0.00118 0.00119 -0.00009 0.00010 -0.00002 -0.00008 0.00010 -0.00002 -0.00007 0.00012 0.00000 -0.00002 0.00026 0.00001 0.00029 0.00007 -0.00004 -0.00021 -0.00032 3.19030 3.28059 3.20479 3.03503 3.34996 3.23799 3.25105 2.96453 3.38227 3.15962 3.19388 3.00465 2.81856 2.78504 2.77555 1.87231 2.85512 2.38141 1.87646 1.96248 1.94883 1.89878 2.83087 2.56986 2.80387 2.60725 2.55182 2.59506 2.77615 1.92857 2.92659 2.90571 2.09200 2.89740 2.08522 2.92334 2.07578 2.08416 2.08213 2.08575 2.08317 2.64196 2.06590 2.76231 2.06904 2.08896 2.08891 2.07926 1.81411 1.72344 2.12745 1.89049 1.89936 1.98920 1.78312 1.80518 1.97157 1.72962 2.03186 2.09863 1.77641 1.80759 1.92409 1.78530 2.05470 2.07761 1.90624 1.91514 2.09887 2.22655 2.00463 2.14522 1.99327 1.98639 1.93110 2.15151 2.01569 2.11597 2.12225 2.15783 2.05599 2.06899 1.94263 1.86504 1.93976 1.80655 1.93926 1.96560 1.84959 1.83543 1.87299 1.99350 1.96106 1.94017 1.80981 1.94184 1.93114 1.94351 1.92623 1.90984 1.89762 1.86550 1.90659 1.97438 1.86616 1.95259 1.86132 1.91440 1.87859 1.93687 1.93205 1.93805 2.11663 2.02755 2.13896 2.04615 2.19851 2.03852 2.03247 2.08443 2.12561 2.06771 2.13628 2.07918 1.93452 1.93540 1.87548 1.90398 1.90661 1.90739 0.38572 2.33103 -1.76273 -2.31188 2.15071 -0.02057 2.74965 -1.64997 0.46675 2.02951 0.23914 -2.05722 -1.55888 0.29065 2.56789 -0.34453 -2.17594 1.87414 -2.95441 -1.10604 1.13502 -1.62878 2.78865 0.47591 0.99226 2.83388 -1.15025 -0.22072 1.89654 -2.31943 -2.27910 -0.14232 1.97340 -1.23209 3.09035 0.93949 2.89619 0.79741 -1.31310 0.23590 -1.83354 2.29240 -2.90151 1.31223 -0.84501 3.08315 -0.06873 -0.06285 3.06845 -0.00926 3.12948 3.13642 -0.00802 -3.11153 0.03319 -3.13655 0.01018 -0.00996 3.12667 -3.12168 0.01494 -2.06742 2.09829 0.01471 1.04410 -1.07338 3.12623 -1.50411 2.76702 0.53624 0.49334 -1.51872 2.53369 2.60722 0.59516 -1.63561 1.48440 -0.60650 -2.73350 -0.56803 -2.65894 1.49725 -2.66404 1.52824 -0.59876 3.03731 -1.16162 0.99863 -1.22555 0.85870 3.01895 1.01585 3.10010 -1.02283 0.44818 2.53616 -1.63811 2.53795 -1.65726 0.45166 -1.62049 0.46749 2.57641 0.10231 2.94696 -3.02832 -0.18367 -0.07809 3.06868 -2.91518 0.23158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000037 0.006688 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.373084e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 9 12 14 15 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 27 27 29 29 29 6 8 9 10 8 11 12 13 11 14 15 16 21 23 20 37 24 26 41 45 46 47 23 25 26 26 28 28 29 40 21 22 30 24 31 23 32 33 34 35 36 27 38 28 39 42 43 44 1.6885 1.7363 1.6958 1.6061 1.7728 1.7131 1.7205 1.5688 1.79 1.6719 1.6902 1.59 1.4915 1.4739 1.4686 0.9908 1.5109 1.2602 0.993 1.0381 1.0313 1.0048 1.498 1.3599 1.4836 1.3798 1.3504 1.3733 1.4691 1.0206 1.5488 1.5377 1.1071 1.5332 1.1034 1.5469 1.0985 1.1029 1.1018 1.1037 1.1024 1.398 1.0932 1.4618 1.0949 1.1054 1.1054 1.1003 -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 = -0.0002|-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 = 0.0001|-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 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 A76 A77 A78 A79 A80 A81 A82 6 6 6 8 8 9 8 8 8 11 11 12 11 11 11 14 14 15 21 20 1 1 1 2 2 3 3 23 23 25 26 28 28 29 5 5 5 21 21 22 4 4 4 20 20 24 20 20 20 23 23 32 4 4 4 17 17 22 6 6 6 21 21 35 17 17 27 7 7 17 25 25 28 18 18 19 19 19 19 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 8 9 11 12 14 15 17 17 17 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 23 37 24 2 41 3 45 46 47 25 26 26 28 29 40 40 21 22 30 22 30 30 20 24 31 24 31 31 23 32 33 32 33 33 17 22 34 22 34 34 21 35 36 35 36 36 27 38 38 17 18 18 28 39 39 19 27 27 42 43 44 43 44 44 103.922 98.7496 121.8994 108.3173 108.83 113.9753 102.1748 103.4455 112.9548 99.0932 116.4213 120.2318 101.7894 103.5416 110.2446 102.2956 117.7213 119.0495 109.2206 109.7323 120.2382 127.5459 114.8639 122.9502 114.2147 113.8026 110.6591 123.2692 115.4927 121.2377 121.5931 123.6343 117.8003 118.543 111.3091 106.8736 111.1477 103.5023 111.0988 112.6117 105.9792 105.1602 107.3211 114.2073 112.3541 111.1732 103.7009 111.2569 110.6428 111.3536 110.3676 109.4245 108.7169 106.8819 109.2423 113.1283 106.9229 111.8805 106.6508 109.6865 107.6338 110.9735 110.6951 111.044 121.2738 116.1674 122.5561 117.2412 125.9581 116.8005 116.451 119.4289 121.7854 118.476 122.3998 119.1235 110.8339 110.8962 107.4548 109.0915 109.2524 109.2744 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 8 9 10 6 9 10 6 8 10 11 12 13 8 12 13 8 11 13 14 15 16 11 15 16 11 14 16 23 23 23 21 21 21 37 37 37 1 1 1 25 25 25 26 26 26 23 23 26 26 23 23 25 25 28 28 26 26 29 29 40 40 28 28 28 40 40 40 5 5 5 22 22 22 30 30 30 5 5 5 21 21 21 30 30 30 4 4 4 20 20 20 31 31 31 20 20 20 32 32 32 33 33 33 17 17 38 38 25 25 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 6 6 6 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 11 11 11 14 14 14 15 15 15 21 21 21 23 23 23 20 20 20 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 24 24 24 2 2 2 41 41 41 1 1 1 3 3 3 45 45 45 2 2 2 46 46 46 47 47 47 20 24 31 17 22 34 21 22 30 21 35 36 4 22 34 4 22 34 27 38 27 38 7 18 7 18 7 17 19 27 18 27 18 27 42 43 44 42 43 44 4 24 31 4 24 31 4 24 31 23 32 33 23 32 33 23 32 33 6 35 36 6 35 36 6 35 36 4 17 34 4 17 34 4 17 34 28 39 28 39 18 19 18 22.0966 133.5506 -100.9946 -132.4966 123.1946 -1.2166 157.5084 -94.5903 26.6962 116.3291 13.7485 -117.8162 -89.2731 16.7145 147.1736 -19.7674 -124.7107 107.3492 -169.324 -63.4196 64.9815 -93.3705 159.7534 27.2266 56.8025 162.3231 -65.9436 -12.6325 108.6652 -132.8786 -130.5924 -8.1656 113.0616 -70.753 176.9004 53.6619 165.9664 45.7146 -75.21 13.5625 -105.0004 131.3894 -166.2216 75.2155 -48.3947 176.6323 -3.9555 -3.5956 175.8166 -0.5227 179.3191 179.6885 -0.4698 -178.2647 1.9091 -179.7183 0.5827 -0.5667 179.1423 -178.813 0.896 -118.6546 120.0209 0.6519 59.5794 -61.745 178.886 -86.2077 158.5155 30.7039 28.2537 -87.023 145.1653 149.3497 34.073 -93.7387 85.0642 -34.7365 -156.5988 -32.5409 -152.3416 85.7961 -152.6101 87.5891 -34.2732 173.9672 -66.6124 57.1605 -70.2779 49.1425 172.9154 58.1348 177.5552 -58.6719 25.6836 145.3054 -93.8556 145.4185 -94.9597 25.8792 -92.8434 26.7784 147.6173 5.8633 168.8339 -173.5108 -10.5402 -4.478 175.8249 -167.0157 -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 = 0.0001|-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|-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 = 0.0001|-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 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 0 0 0 0 463.0405829999999 AuxInfo=1/0/N:29,27,25,22,24,20,21,28,23,26,19,18,17,5,7,14,15,16,9,10,12,13,6,4,11,8,3,1,2/E:(16,17)/CRV:2.3,3.3,8.3,10.3,12.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:47P4P4P4OOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s4s20;s20;s4s17s22;s6s21;s17;s7s17s18;s25;s18s19s27;s19;s20;s21;s22;s22;s23;s24;s24;s5;s25;s27;s19;s9;s29;s29;s29;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943754 0.000000 4.845396 2.950186 0.000000 5.023825 6.044949 5.786652 0.000000 5.562068 6.450975 7.210171 3.061414 0.000000 1.618131 3.635941 5.107924 3.638737 3.987551 0.000000 8.374856 8.087088 6.804965 4.099216 5.114895 7.129926 0.000000 1.615583 1.614449 3.329812 5.228305 6.060947 2.557624 7.964553 0.000000 1.617733 4.116913 5.358895 5.251503 6.429046 2.556497 8.875253 2.534316 0.000000 1.501157 3.417161 5.908585 6.259216 6.202271 2.628965 9.564749 2.617315 2.622071 0.000000 4.131828 1.615575 1.616099 6.387476 7.292787 4.736791 7.864844 2.534472 4.924216 4.867243 0.000000 3.440208 1.616600 3.336566 5.288640 5.214292 3.402197 6.965489 2.543542 4.826358 3.954099 2.537702 0.000000 3.563808 1.500290 4.195729 7.388252 7.445114 4.546580 9.481196 2.630855 4.771593 3.404187 2.622739 2.626714 0.000000 4.289713 3.426214 1.616350 5.247959 7.172159 4.621825 6.967314 3.000529 4.334920 5.563088 2.531177 4.046104 4.717933 0.000000 6.210145 4.137401 1.616007 7.241219 8.790654 6.652515 7.836559 4.638457 6.561608 7.188473 2.539720 4.739082 5.071508 2.538058 0.000000 5.355874 3.561140 1.500376 5.149914 6.390702 5.174742 5.498171 4.035314 6.051272 6.447073 2.623803 3.215075 4.896987 2.631488 2.633619 0.000000 6.313085 6.295174 5.068296 2.339838 4.394498 5.190924 2.307530 5.909620 6.658649 7.622815 6.111273 5.440420 7.757802 4.907038 6.269887 4.041319 0.000000 8.356905 7.788401 5.776521 4.691428 6.598338 7.432954 2.269853 7.643518 8.628256 9.699367 7.155337 7.025634 9.249555 5.841674 6.467743 4.649078 2.410900 0.000000 8.949729 8.147532 5.543095 6.162479 8.483181 8.387748 4.595367 7.991715 8.976726 10.357811 7.132661 7.798568 9.574566 5.473753 5.691135 4.839164 4.119467 2.325519 0.000000 4.445037 5.144842 5.807706 2.370853 1.425941 2.924411 4.843786 4.740562 5.350637 5.272365 5.908468 3.980933 6.253780 5.762550 7.399090 5.072546 3.602942 5.895747 7.546800 0.000000 3.935084 5.261286 5.712052 1.440668 2.414140 2.394949 5.155782 4.413034 4.409429 5.011262 5.941395 4.497629 6.458194 5.245043 7.280334 5.232204 3.437059 5.844245 7.247693 1.522269 0.000000 5.247431 5.264877 5.215890 2.380906 2.401897 3.911776 3.526917 5.096252 6.101790 6.238190 5.641001 4.002712 6.530639 5.374476 6.707674 4.181895 2.460967 4.543176 6.299232 1.511206 2.375485 0.000000 5.788869 6.166734 5.630105 1.434653 2.991150 4.425069 2.814608 5.703335 6.271521 6.972766 6.352888 5.150796 7.542387 5.454223 7.032783 4.659947 1.433714 3.739075 5.552969 2.363827 2.344970 1.520010 0.000000 2.630244 4.123609 4.702842 2.396873 3.730541 1.417330 6.002751 3.027245 3.023464 3.930578 4.800087 3.772530 5.335458 4.051457 6.248081 4.594542 3.934988 6.184313 7.149446 2.538103 1.523207 3.176913 3.296171 0.000000 5.747955 5.715423 4.171453 2.670910 5.199190 4.904677 3.547756 5.190430 5.883819 7.164180 5.347686 5.199937 7.213624 3.734403 5.295051 3.454696 1.385207 2.764523 3.636692 4.147093 3.632199 3.240145 2.424038 3.592072 0.000000 7.662958 7.347537 5.822146 3.619722 5.268041 6.552278 1.232426 7.146456 8.047617 8.945259 6.996529 6.406185 8.795968 5.869582 6.813054 4.616586 1.416554 1.384529 3.605869 4.687400 4.749171 3.354052 2.492154 5.336477 2.419802 0.000000 6.603336 6.244333 4.104492 3.968960 6.504315 5.986239 4.035158 5.822146 6.615834 8.043125 5.538695 5.917168 7.731651 3.681602 4.854433 3.498764 2.383932 2.440478 2.456165 5.436416 4.936582 4.429817 3.667301 4.718316 1.331639 2.802805 0.000000 7.947224 7.341682 5.044330 4.838650 7.114293 7.230837 3.457041 7.119327 8.063896 9.348410 6.542156 6.838526 8.811982 4.943990 5.578804 4.168561 2.744125 1.307210 1.375710 6.208477 5.937832 4.968355 4.177786 5.967257 2.395644 2.343955 1.486053 0.000000 10.276452 9.345683 6.726396 7.224534 9.348010 9.646629 4.885079 9.303458 10.368125 11.660580 8.301315 8.887428 10.748902 6.823117 6.756462 5.898740 5.044005 2.791861 1.427363 8.531662 8.365223 7.184986 6.450968 8.409034 4.847370 4.175455 3.793226 2.452839 0.000000 3.918927 4.457132 5.616920 3.314485 2.037863 2.556853 5.685088 4.223713 5.089637 4.529576 5.429850 3.240264 5.409514 5.716811 7.217884 5.004446 4.414273 6.622237 8.141179 1.093640 2.212521 2.176669 3.329056 2.688765 4.795071 5.492298 6.015960 6.852238 9.157565 0.000000 4.228260 6.019500 6.701722 2.066609 2.503160 2.687267 5.895781 5.038020 4.542846 5.145791 6.836289 5.334527 7.096524 6.119066 8.265977 6.305321 4.323756 6.720345 8.150440 2.175714 1.095742 3.294305 3.150411 2.157039 4.549483 5.588159 5.840445 6.843028 9.258740 2.774073 0.000000 6.173726 5.937417 5.878123 3.290140 2.567134 4.847530 3.283328 5.982430 7.131750 7.043286 6.288627 4.515218 7.119237 6.244306 7.294406 4.680067 2.989659 4.685957 6.637542 2.196339 3.340043 1.094562 2.174627 4.240393 4.003297 3.459538 5.076226 5.339481 7.343122 2.715224 4.129157 0.000000 4.836562 4.380770 4.172132 2.902503 3.319755 3.758228 3.899869 4.383116 5.755385 5.867991 4.609874 3.153733 5.700416 4.497940 5.658015 3.123945 2.561894 4.422465 5.886198 2.146131 2.817936 1.096570 2.171234 3.078396 2.965946 3.475521 4.007488 4.639894 6.844403 2.397366 3.865230 1.772696 0.000000 6.709052 7.187364 6.688002 2.047769 2.955613 5.250831 2.499062 6.738549 7.180108 7.824834 7.415049 6.081379 8.525704 6.534705 8.059316 5.641948 2.078810 3.978521 6.025304 2.856928 2.981158 2.158780 1.096399 4.189566 3.285548 2.626441 4.418352 4.669891 6.750117 3.900771 3.517096 2.370220 3.040253 0.000000 2.846070 3.490490 3.650895 2.656118 4.171712 2.039451 5.613710 2.612192 3.360967 4.217377 3.902300 3.143007 4.862798 3.129292 5.208260 3.512517 3.480181 5.537172 6.355639 2.801692 2.175802 2.947077 3.171749 1.092435 2.961108 4.831292 3.972510 5.227887 7.626512 2.887407 3.074989 4.001778 2.501212 4.210905 0.000000 2.882397 4.731035 5.063016 2.661769 4.536257 2.068730 6.470023 3.387131 2.643989 4.255986 5.271274 4.664448 5.916332 4.075679 6.491828 5.144512 4.294162 6.439057 7.186874 3.482451 2.162532 4.055284 3.824355 1.094962 3.730156 5.706937 4.733598 6.081631 8.502008 3.744472 2.475410 5.139300 3.986635 4.668092 1.767044 0.000000 5.372987 6.621157 7.685659 3.517222 0.972471 3.819273 6.038461 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1.107060 2.204240 2.213382 3.385007 2.695402 5.086059 5.391564 6.305055 6.951330 9.186207 0.000000 4.352871 6.432955 6.239467 2.102854 2.602517 2.678346 5.870601 4.934728 4.873409 5.474803 6.284219 6.808559 7.650985 7.020957 7.667105 4.943976 4.432136 6.866466 8.365020 2.217253 1.103443 3.346485 3.217987 2.188735 4.716632 5.713018 6.091888 7.035311 9.490484 2.801457 0.000000 6.271975 7.455828 5.572989 3.324424 2.497719 5.052419 2.790888 6.746063 7.560240 6.472711 6.734889 7.117040 8.994619 6.045695 6.634541 4.119916 3.100971 4.597731 6.714506 2.189943 3.365367 1.098467 2.199345 4.287832 4.270261 3.312291 5.326163 5.425416 7.336305 2.753445 4.148199 0.000000 4.965097 5.718949 3.807421 2.960852 3.352366 4.025084 3.380768 5.187746 6.442513 5.143388 4.957855 5.420478 7.260995 4.457525 4.944366 2.327137 2.601916 4.266631 5.954620 2.185536 2.888018 1.102889 2.190197 3.156322 3.309800 3.242460 4.300581 4.696315 6.807315 2.428776 3.942313 1.796884 0.000000 6.896192 7.892106 6.163186 2.111059 3.079049 5.452100 2.490881 7.020790 7.989869 7.586883 6.970199 8.068731 9.284598 6.229068 7.596513 4.947537 2.102120 3.970863 6.000458 2.978781 3.103653 2.208476 1.101805 4.262970 3.250669 2.658579 4.429009 4.662586 6.760393 4.029941 3.646509 2.401607 3.063008 0.000000 2.925836 3.750987 3.171414 2.707645 4.205329 2.150516 5.381612 2.824297 4.345221 3.687241 3.343640 4.023110 5.187964 4.200920 4.588777 2.017532 3.539010 5.583658 6.602028 2.779137 2.186430 2.946611 3.211842 1.103720 3.331598 4.807614 4.371316 5.425867 7.812297 2.782707 3.107096 4.007302 2.520632 4.272318 0.000000 3.116597 4.232565 4.527636 2.622017 4.654584 2.123034 6.353679 2.834430 3.917264 4.467731 4.057371 5.050059 5.321246 5.319449 6.023067 3.726401 4.258286 6.486844 7.339700 3.534492 2.181888 4.076580 3.811426 1.102362 3.812315 5.717087 4.912849 6.183594 8.666978 3.766883 2.531303 5.159113 4.032212 4.689217 1.818570 0.000000 5.585558 7.998366 7.395686 3.693373 0.990771 4.043162 5.838706 6.641879 6.159961 6.157260 7.896559 7.861080 9.374915 8.283133 8.556171 5.848716 5.365320 7.536386 9.471545 2.030047 2.768090 3.291766 3.894451 4.023067 6.163671 6.196837 7.523527 8.102703 10.340645 2.376109 2.535303 3.447671 4.130762 3.949114 4.570589 4.794748 0.000000 5.445427 5.285100 3.946271 2.294506 5.251962 4.558313 4.431038 4.726445 6.614421 6.370778 4.121631 6.028246 6.424325 3.807538 5.627475 3.454499 2.087057 3.901603 4.614567 4.191734 3.287214 3.652103 2.678683 3.065706 1.093222 3.445863 2.189656 3.451729 5.939914 4.824564 4.047011 4.587345 3.520254 3.501654 2.775885 2.843332 5.855986 0.000000 7.247369 5.968197 4.137421 4.740344 7.558402 6.754815 5.192430 6.108447 8.513128 7.950106 4.372076 6.782302 6.822437 2.998995 5.536686 4.507289 3.378666 3.444264 2.731146 6.475424 5.775683 5.578676 4.670237 5.360378 2.158134 3.936573 1.094892 2.240896 4.197755 7.017130 6.576882 6.314543 5.173417 5.323128 4.781032 5.066933 8.261261 2.530378 0.000000 9.290237 7.698629 5.320287 6.698435 9.167432 8.872349 5.579350 8.178564 10.695733 9.723868 5.989526 8.227663 8.505887 3.725090 6.235322 5.916941 4.694236 3.253006 1.020557 8.168896 7.790665 6.960486 6.185268 7.506077 3.967893 4.434980 2.587931 2.057837 2.152339 8.693416 8.678282 7.412146 6.475212 6.647638 6.768068 7.383993 9.996739 4.737852 2.448381 0.000000 2.297307 4.500435 6.781760 7.092996 7.349620 3.462999 10.393007 3.291902 0.992980 2.872798 5.900178 4.696657 4.890444 8.258771 7.326812 6.268138 8.654974 10.720027 11.456861 6.419108 5.868162 7.476405 8.028336 4.771530 8.316349 9.947939 9.213142 10.425375 12.741473 5.751669 5.837027 8.344501 7.191730 8.911924 5.155636 4.856157 6.966366 7.487398 9.269660 11.397371 0.000000 10.785621 9.286169 6.462473 8.151342 10.026574 10.359494 5.692620 9.888713 12.338871 10.924435 7.608188 9.402265 10.225015 4.962534 6.943554 6.953485 5.808179 3.581938 2.129634 9.152753 9.176044 7.723832 7.237542 9.067661 5.602861 4.926387 4.444816 3.222902 1.105415 9.616514 10.149538 7.847636 7.203551 7.546988 8.211548 9.198355 10.951951 6.585215 4.748201 2.540693 13.002429 0.000000 11.374232 10.066884 7.413771 8.064883 10.158486 10.755727 5.710966 10.452596 12.823715 11.739346 8.364588 10.406340 10.980456 5.895915 8.196871 7.751934 5.804144 3.590403 2.130414 9.425908 9.291685 8.035259 7.232723 9.344777 5.588719 4.935448 4.458395 3.231217 1.105422 10.063386 10.152537 8.173969 7.726801 7.355990 8.644200 9.346358 11.080919 6.546230 4.680564 2.553611 13.571217 1.800901 0.000000 10.478463 9.489038 6.615481 7.141571 8.833414 9.789898 4.207997 9.781104 11.997439 10.718829 7.850152 9.594192 10.598319 5.316698 7.376877 6.695892 4.748434 2.318386 2.082933 8.154444 8.263991 6.679882 6.084516 8.440316 4.880640 3.611204 4.017068 2.561519 1.100296 8.753265 9.180107 6.674017 6.375163 6.189769 7.696900 8.636603 9.790473 5.949600 4.629319 3.002745 12.744450 1.798522 1.798772 0.000000 2.642866 2.345825 3.624360 6.599216 7.149175 3.932983 8.486470 2.709705 3.968269 1.639007 3.379937 1.038126 3.481371 5.267226 3.553078 3.537534 7.019270 8.427089 8.937023 5.806957 5.737545 6.090547 6.899327 4.469132 6.672973 7.953343 7.186637 8.109541 10.040155 5.056445 6.409457 6.855787 5.277424 7.957466 3.908565 4.933741 7.266137 6.269802 7.356098 8.904120 4.009557 10.037144 11.004418 10.078771 0.000000 6.338325 4.856811 2.291450 4.901221 7.134951 6.106963 4.934653 5.325794 7.844561 6.651166 3.190070 5.227143 5.937757 1.031301 3.540400 2.916483 3.384054 3.435056 3.141490 5.869085 5.537777 4.882770 4.568226 4.921805 2.534619 3.808790 1.882160 2.561218 4.389657 6.134184 6.536299 5.570783 4.118001 5.441433 4.003655 4.985022 7.857098 3.017931 2.113388 3.088318 8.491066 4.568353 5.247964 4.668354 5.838304 0.000000 4.969307 3.112194 2.250497 7.111993 8.113064 5.784856 7.787196 4.359444 6.493445 4.251292 2.861991 2.026469 4.151472 3.498997 1.004848 3.112002 6.567678 7.181429 7.258685 6.697221 6.757419 6.314226 6.986129 5.633746 6.130152 7.116570 6.141305 6.748898 8.180630 6.192406 7.697592 6.946106 5.251505 8.039727 4.659211 6.053730 8.538931 6.119538 6.299379 7.181380 6.666564 7.944214 9.180150 8.331220 2.756258 4.378960 0.000000 0.1854247 0.1024223 0.0740288 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= 330 330 331 331 331 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 24753 NPrTT= 123916 LenC2= 19689 LenP2D= 57179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.06D-03 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 331 331 332 332 333 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2554.32648393415 -2552.87367932082 1.452804613327 -2554.63669914701 -1.763019826182 -2553.05926593390 1.577433213101 -2555.36341182011 -2.304145886202 -2555.54196901683 -0.178557196726 -2555.63019163847 -0.088222621634 -2555.63455772711 -0.004366088642 -2555.63520678896 -0.000649061855 -2555.63542063954 -0.000213850581 -2555.63544077369 -0.000020134145 -2555.63550752292 -0.000066749236 -2555.63549745685 0.000010066078 -2555.63551290898 -0.000015452137 -2555.63551312062 -0.000000211641 -2555.63551352312 -0.000000402498 -2555.63551354463 -0.000000021506 -2555.63551354666 -0.000000002035 -2555.63551354690 -0.000000000234 -2555.63551354682 0.000000000081 -2555.63551355 20 2.549467677043e+03 -1.388857068150e+04 4.853364712988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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. 5.10774692e-01 -2.54540803e+00 2.41161196e+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 44 45 46 47 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 -0.018640740 0.026364324 0.015038844 -0.021560448 -0.006017732 -0.014131578 0.009205003 -0.017658167 0.005353295 0.000918192 0.002240629 0.024742740 0.019343711 0.019918708 -0.011836740 -0.001078097 0.032842759 -0.012670688 0.006200652 0.039585589 -0.028039353 0.039948993 -0.028529582 0.012934348 0.015167358 -0.005552773 0.047316409 -0.071012374 0.013700093 -0.030155925 -0.005577798 -0.038200134 0.007061368 0.030128951 0.038484276 -0.018474851 -0.066992958 -0.024472127 -0.024517983 -0.012657973 0.016675662 0.053730963 -0.002168688 -0.052780600 -0.001540526 0.055184781 0.047630213 -0.049150607 -0.001832233 -0.028485987 0.025258457 0.012903215 0.004390607 -0.008276590 -0.017132740 -0.000023060 0.008200513 -0.012455535 -0.007297714 -0.011554783 -0.018187157 -0.003867537 0.003804395 -0.001427288 -0.003592222 -0.008776657 0.013601197 0.020500002 -0.017530421 0.027566326 -0.002701969 0.011269322 -0.019204028 0.020930951 -0.004814864 0.011341853 -0.013308978 0.003823164 0.045783737 -0.032022345 -0.005583213 -0.028678399 -0.023678825 0.027398513 0.019952635 -0.005183799 -0.007028187 -0.008242139 -0.010232335 0.002780990 -0.003074738 0.004392593 0.003096942 -0.000702981 0.003219004 -0.002788692 -0.000087872 -0.005730012 -0.000265458 0.008082768 -0.000482658 -0.003035509 0.008134073 -0.006042642 -0.004987972 0.001576227 0.001023337 0.008028102 -0.010829266 0.013172337 0.002564516 -0.007246824 0.009281501 0.000510564 -0.003470755 -0.004728041 0.007685431 -0.004665103 0.002234012 0.002050408 -0.002005416 -0.001529682 0.003195660 0.001895541 0.003275352 -0.006762246 0.001375696 -0.005827009 0.002832075 0.004346854 0.006015635 -0.001798192 0.000819841 0.001944272 -0.004597994 0.002855048 0.003016677 0.003223999 0.002598901 -0.002892601 -0.003581993 0.071012374 0.019843411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2555.76902757103 -2555.76904512317 -0.000017552137 -2555.76904093584 0.000004187324 -2555.76904565366 -0.000004717813 -2555.76904580122 -0.000000147568 -2555.76904580969 -0.000000008466 -2555.76904581226 -0.000000002575 -2555.76904581244 -0.000000000171 -2555.76904581243 0.000000000002 -2555.76904581 9 2.545930932867e+03 -1.374268869893e+04 4.782945907186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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 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AuxInfo=1/0/N:29,27,25,22,24,20,21,28,23,26,19,18,17,5,7,14,15,16,9,10,12,13,6,4,11,8,3,1,2/E:(16,17)/CRV:2.3,3.3,8.3,10.3,12.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:47P4P4P4OOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s4s20;s20;s4s17s22;s6s21;s17;s7s17s18;s25;s18s19s27;s19;s20;s21;s22;s22;s23;s24;s24;s5;s25;s27;s19;s9;s29;s29;s29;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000127692 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C10H18N3O13P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 463.0405829999999 0 1 AuxInfo=1/0/N:29,27,25,22,24,20,21,28,23,26,19,18,17,5,7,14,15,16,9,10,12,13,6,4,11,8,3,1,2/E:(16,17)/CRV:2.3,3.3,8.3,10.3,12.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:47P4P4P4OOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s4s20;s20;s4s17s22;s6s21;s17;s7s17s18;s25;s18s19s27;s19;s20;s21;s22;s22;s23;s24;s24;s5;s25;s27;s19;s9;s29;s29;s29;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20754.inp" -scrdir="/scratch/" chk=000127692-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 000127692 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 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 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| 0.000452 0.000084 0.085470 0.025126 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.998582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3858.0427553674 350 804 350 124 124 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 47 47 47 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 0 0 0 0 463.0405829999999 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4.674230 7.290807 2.712655 5.468392 4.405556 0.000000 3.264791 1.720479 3.001320 6.718532 7.648537 4.471690 8.429350 2.742457 4.612709 2.608162 2.612767 0.000000 4.205980 1.568788 4.385591 7.560333 9.238750 5.470958 9.942480 2.788012 4.868417 4.440144 2.790651 2.852910 0.000000 6.165915 4.330571 1.671939 5.584522 7.606864 6.199531 5.682256 5.105300 7.711679 6.286263 2.687440 4.554081 5.367090 0.000000 5.457332 3.517346 1.690160 6.814011 8.030775 6.042772 7.141688 4.713519 7.044578 4.935789 2.734494 2.805074 4.589073 2.618315 0.000000 4.002695 3.630965 1.590004 4.077668 5.288997 3.836619 5.073121 3.657502 5.666444 4.026499 2.775212 3.360636 5.155647 2.792259 2.827460 0.000000 6.459729 6.606951 4.491203 2.415213 4.511991 5.378740 2.345385 6.130089 7.787295 7.070600 5.380412 6.880325 7.947932 4.241175 5.969826 3.644200 0.000000 8.458177 7.933345 5.219880 4.842014 6.599705 7.608765 2.352424 7.917117 9.920732 8.830551 6.413505 8.086010 9.182041 4.285903 6.342415 4.906845 2.439415 0.000000 9.273317 7.960341 5.361075 6.332199 8.595919 8.728086 4.692296 8.324110 10.724428 9.664020 6.266523 8.345215 8.918695 3.873110 6.306299 5.723200 4.134962 2.340437 0.000000 4.528050 6.373940 5.407665 2.427945 1.468644 3.078512 4.551785 5.255295 5.581876 5.044005 6.048433 6.236805 7.837681 6.262347 6.618976 3.860227 3.709669 5.894959 7.686255 0.000000 4.035670 5.780888 5.234576 1.491460 2.491737 2.441594 5.063569 4.471294 4.926915 5.003841 5.463480 6.060401 7.110703 6.004755 6.665844 3.895479 3.546452 5.959050 7.456928 1.548767 0.000000 5.357060 6.500188 4.807731 2.426818 2.415031 4.119772 3.115357 5.725486 6.658767 5.716991 5.798770 6.318177 8.015490 5.362549 6.026777 3.327357 2.541165 4.466665 6.379194 1.537680 2.423886 0.000000 5.934506 6.799022 5.108081 1.473851 3.049771 4.592113 2.715117 5.981461 7.125327 6.607877 5.888392 6.980118 8.205095 5.291187 6.569131 3.881563 1.498016 3.773641 5.629179 2.425752 2.417438 1.546936 0.000000 2.775494 4.285873 4.229780 2.402362 3.839126 1.510941 5.834298 2.947541 3.854532 3.888342 4.131311 4.720088 5.583741 5.202563 5.637970 3.115846 3.972224 6.238861 7.343037 2.587836 1.533241 3.226095 3.331405 0.000000 6.168283 5.834989 3.907496 2.745459 5.423276 5.297796 3.586375 5.493876 7.468450 6.898297 4.485442 6.382153 7.034598 3.465154 5.502729 3.458005 1.359931 2.811819 3.685021 4.419755 3.855301 3.505135 2.515665 3.821032 0.000000 7.703614 7.684519 5.161113 3.765964 5.249080 6.675998 1.260214 7.402482 9.113551 8.120557 6.343306 7.773570 9.043111 4.644860 6.406654 4.440038 1.483601 1.379760 3.621804 4.648402 4.833535 3.221078 2.521547 5.345441 2.478526 0.000000 7.072047 6.125982 3.930908 4.140282 6.752740 6.432045 4.112808 6.154559 8.427464 7.688860 4.548728 6.711174 7.182728 2.909496 5.361078 3.998600 2.403734 2.464863 2.444709 5.721389 5.218147 4.675822 3.799736 5.003582 1.398049 2.857072 0.000000 8.211696 7.276679 4.690744 4.995866 7.230731 7.527231 3.563992 7.411113 9.649955 8.663374 5.655848 7.635474 8.381503 3.482440 5.869003 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6.746063 7.560240 6.472711 6.734890 7.117041 8.994619 6.045696 6.634542 4.119916 3.100972 4.597731 6.714506 2.189943 3.365368 1.098468 2.199345 4.287833 4.270262 3.312291 5.326164 5.425417 7.336305 2.753444 4.148200 0.000000 4.965096 5.718948 3.807420 2.960853 3.352367 4.025083 3.380768 5.187746 6.442513 5.143388 4.957855 5.420478 7.260994 4.457525 4.944366 2.327136 2.601917 4.266630 5.954620 2.185536 2.888019 1.102889 2.190197 3.156322 3.309801 3.242460 4.300581 4.696315 6.807315 2.428776 3.942314 1.796885 0.000000 6.896192 7.892105 6.163186 2.111058 3.079049 5.452100 2.490882 7.020791 7.989870 7.586884 6.970199 8.068731 9.284598 6.229069 7.596514 4.947538 2.102120 3.970863 6.000459 2.978781 3.103654 2.208476 1.101806 4.262970 3.250669 2.658579 4.429009 4.662586 6.760394 4.029940 3.646509 2.401608 3.063009 0.000000 2.925837 3.750986 3.171413 2.707646 4.205330 2.150516 5.381612 2.824297 4.345221 3.687241 3.343640 4.023110 5.187964 4.200920 4.588777 2.017532 3.539010 5.583658 6.602027 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2.678684 3.065706 1.093222 3.445863 2.189655 3.451728 5.939914 4.824564 4.047012 4.587346 3.520254 3.501654 2.775886 2.843333 5.855986 0.000000 7.247369 5.968197 4.137421 4.740344 7.558402 6.754816 5.192430 6.108447 8.513129 7.950107 4.372076 6.782302 6.822437 2.998995 5.536686 4.507290 3.378666 3.444264 2.731145 6.475424 5.775683 5.578676 4.670237 5.360378 2.158134 3.936573 1.094891 2.240896 4.197755 7.017131 6.576883 6.314543 5.173417 5.323128 4.781033 5.066934 8.261261 2.530378 0.000000 9.290238 7.698629 5.320288 6.698435 9.167433 8.872349 5.579351 8.178564 10.695733 9.723869 5.989527 8.227663 8.505887 3.725090 6.235322 5.916941 4.694236 3.253007 1.020557 8.168896 7.790666 6.960487 6.185269 7.506077 3.967893 4.434981 2.587931 2.057838 2.152340 8.693416 8.678283 7.412147 6.475212 6.647639 6.768068 7.383994 9.996740 4.737852 2.448380 0.000000 2.297307 4.500435 6.781760 7.092997 7.349620 3.463000 10.393007 3.291902 0.992980 2.872798 5.900177 4.696657 4.890444 8.258772 7.326812 6.268138 8.654974 10.720027 11.456861 6.419109 5.868162 7.476406 8.028336 4.771530 8.316349 9.947939 9.213142 10.425375 12.741473 5.751669 5.837027 8.344501 7.191730 8.911925 5.155636 4.856158 6.966366 7.487399 9.269661 11.397372 0.000000 10.785621 9.286169 6.462473 8.151342 10.026574 10.359494 5.692621 9.888713 12.338871 10.924435 7.608188 9.402265 10.225015 4.962534 6.943554 6.953485 5.808179 3.581938 2.129635 9.152753 9.176044 7.723832 7.237542 9.067661 5.602860 4.926387 4.444816 3.222903 1.105415 9.616514 10.149539 7.847637 7.203551 7.546988 8.211548 9.198355 10.951951 6.585215 4.748200 2.540693 13.002429 0.000000 11.374233 10.066884 7.413772 8.064883 10.158487 10.755727 5.710967 10.452596 12.823715 11.739346 8.364588 10.406341 10.980456 5.895915 8.196871 7.751935 5.804144 3.590403 2.130415 9.425908 9.291686 8.035259 7.232723 9.344777 5.588719 4.935449 4.458395 3.231217 1.105422 10.063386 10.152538 8.173970 7.726801 7.355991 8.644200 9.346358 11.080920 6.546230 4.680563 2.553611 13.571217 1.800901 0.000000 10.478463 9.489038 6.615481 7.141570 8.833415 9.789898 4.207998 9.781103 11.997440 10.718830 7.850152 9.594192 10.598319 5.316698 7.376877 6.695892 4.748434 2.318386 2.082933 8.154444 8.263991 6.679882 6.084516 8.440316 4.880639 3.611204 4.017068 2.561519 1.100295 8.753264 9.180107 6.674018 6.375163 6.189770 7.696900 8.636603 9.790474 5.949600 4.629318 3.002745 12.744450 1.798522 1.798773 0.000000 2.642866 2.345825 3.624359 6.599216 7.149175 3.932983 8.486469 2.709705 3.968269 1.639008 3.379937 1.038126 3.481371 5.267226 3.553078 3.537533 7.019270 8.427088 8.937022 5.806957 5.737544 6.090546 6.899326 4.469131 6.672973 7.953342 7.186637 8.109541 10.040155 5.056445 6.409457 6.855787 5.277423 7.957466 3.908565 4.933742 7.266136 6.269802 7.356098 8.904120 4.009557 10.037143 11.004418 10.078770 0.000000 6.338325 4.856811 2.291451 4.901221 7.134952 6.106963 4.934653 5.325795 7.844561 6.651166 3.190071 5.227143 5.937757 1.031301 3.540401 2.916484 3.384054 3.435055 3.141489 5.869085 5.537777 4.882769 4.568225 4.921805 2.534619 3.808790 1.882160 2.561217 4.389657 6.134184 6.536299 5.570783 4.118000 5.441433 4.003655 4.985023 7.857098 3.017931 2.113388 3.088318 8.491066 4.568353 5.247964 4.668353 5.838304 0.000000 4.969308 3.112194 2.250497 7.111993 8.113065 5.784856 7.787196 4.359444 6.493446 4.251293 2.861991 2.026469 4.151472 3.498997 1.004848 3.112002 6.567678 7.181428 7.258684 6.697222 6.757419 6.314225 6.986129 5.633745 6.130152 7.116570 6.141305 6.748897 8.180630 6.192406 7.697593 6.946107 5.251504 8.039727 4.659211 6.053731 8.538932 6.119538 6.299379 7.181379 6.666564 7.944213 9.180150 8.331219 2.756258 4.378960 0.000000 C10H18N3O13P3 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 0 0 0 0 463.0405829999999 AuxInfo=1/0/N:29,27,25,22,24,20,21,28,23,26,19,18,17,5,7,14,15,16,9,10,12,13,6,4,11,8,3,1,2/E:(16,17)/CRV:2.3,3.3,8.3,10.3,12.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:47P4P4P4OOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s4s20;s20;s4s17s22;s6s21;s17;s7s17s18;s25;s18s19s27;s19;s20;s21;s22;s22;s23;s24;s24;s5;s25;s27;s19;s9;s29;s29;s29;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1854247 0.1024223 0.0740288 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= 24753 NPrTT= 123916 LenC2= 19689 LenP2D= 57179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.06D-03 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 331 332 333 333 333 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2554.48290939518 -2552.94017469327 1.542734701918 -2554.49512664298 -1.554951949714 -2549.64201745699 4.853109185988 -2555.48881319979 -5.846795742801 -2555.60173185327 -0.112918653473 -2555.74528286122 -0.143551007953 -2555.75645948035 -0.011176619134 -2555.76733232845 -0.010872848093 -2555.76863000537 -0.001297676923 -2555.76872513869 -0.000095133317 -2555.76875196145 -0.000026822760 -2555.76894125345 -0.000189292000 -2555.76894251490 -0.000001261450 -2555.76893835078 0.000004164111 -2555.76894687726 -0.000008526471 -2555.76894709122 -0.000000213967 -2555.76894711527 -0.000000024047 -2555.76894711810 -0.000000002827 -2555.76894711831 -0.000000000216 -2555.76894711863 -0.000000000319 -2555.76894711845 0.000000000176 -2555.76894712 22 2.545931333349e+03 -1.374268871123e+04 4.782945675393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390916 IEndB= 390916 NGot= 939524096 MDV= 939272671 LenX= 939272671 LenY= 939149730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523272 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= 680000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 6.20D+02 1.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 2.82D+02 2.63D+00. 141 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 1.12D+00 8.69D-02. 141 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 9.34D-04 1.91D-03. 125 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 2.44D-07 6.21D-05. 19 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 2.39D-11 3.42D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 5.88D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 711 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.577 19.816 286.571 -10.913 13.835 177.913 463.006 19.049 590.945 -33.104 66.002 386.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9800.100S Tue Jul 4 03:43:13 2017 -76.59176 -76.57929 -76.57061 -18.85531 -18.85500 -18.85210 -18.84466 -18.83597 -18.82890 -18.82858 -18.81317 -18.80361 -18.80305 -18.79168 -18.77832 -18.74074 -14.07809 -14.05235 -13.99966 -10.03207 -10.01535 -10.01088 -9.99262 -9.98824 -9.98673 -9.97875 -9.94025 -9.93556 -9.91238 -6.55904 -6.54650 -6.53834 -4.77614 -4.77495 -4.77489 -4.76331 -4.76265 -4.76237 -4.75510 -4.75447 -4.75418 -1.05266 -1.03540 -1.01236 -0.99479 -0.98848 -0.97563 -0.97060 -0.96811 -0.96591 -0.94491 -0.94463 -0.93293 -0.92247 -0.91329 -0.89203 -0.83100 -0.75035 -0.74329 -0.71989 -0.67935 -0.66409 -0.64883 -0.62948 -0.61654 -0.60577 -0.59701 -0.56890 -0.55931 -0.54984 -0.53801 -0.52112 -0.51696 -0.51076 -0.50337 -0.49755 -0.49302 -0.47214 -0.46429 -0.45682 -0.45182 -0.44606 -0.43770 -0.43401 -0.43156 -0.42395 -0.41782 -0.41445 -0.41286 -0.40671 -0.39661 -0.39444 -0.37685 -0.37391 -0.37086 -0.36383 -0.36222 -0.35980 -0.35726 -0.35053 -0.34936 -0.34440 -0.34055 -0.33424 -0.33309 -0.33177 -0.33041 -0.32378 -0.31948 -0.31586 -0.31347 -0.30801 -0.30099 -0.29562 -0.29495 -0.29418 -0.28604 -0.27942 -0.25415 -0.23964 -0.22901 -0.22530 -0.22112 -0.21902 -0.14599 -0.10449 -0.08915 -0.07987 -0.06092 -0.05679 -0.04227 -0.03347 -0.01680 -0.00915 0.01937 0.02048 0.02137 0.02353 0.03262 0.03924 0.05326 0.05533 0.05799 0.06433 0.06996 0.07451 0.08338 0.08665 0.09326 0.09473 0.10536 0.10910 0.11471 0.12097 0.12649 0.13077 0.13694 0.14185 0.14884 0.14936 0.15850 0.16622 0.16956 0.18226 0.19241 0.19832 0.20090 0.20770 0.21546 0.21737 0.22446 0.23867 0.24156 0.24618 0.26295 0.27036 0.27167 0.28266 0.29275 0.29765 0.30352 0.30818 0.31238 0.31732 0.32194 0.32742 0.33097 0.34151 0.35050 0.35792 0.36210 0.36277 0.37378 0.37681 0.37912 0.38066 0.39255 0.40226 0.40879 0.41669 0.41775 0.42065 0.42422 0.43915 0.44347 0.44860 0.45956 0.46160 0.46860 0.47296 0.48469 0.49317 0.49682 0.50898 0.51759 0.52047 0.53394 0.54578 0.54883 0.55171 0.57176 0.58412 0.58785 0.59800 0.61022 0.61791 0.62625 0.63166 0.64199 0.64617 0.65380 0.66098 0.66790 0.67668 0.68406 0.69298 0.70026 0.71957 0.73634 0.74130 0.74743 0.75337 0.76058 0.77144 0.78232 0.79220 0.79705 0.81246 0.81660 0.81884 0.83058 0.83084 0.84769 0.85642 0.86407 0.86877 0.87570 0.88070 0.88179 0.90692 0.90999 0.91822 0.92239 0.94026 0.94502 0.94970 0.96990 0.97197 0.98108 0.99363 0.99726 1.00967 1.02159 1.03453 1.03722 1.05048 1.05704 1.06625 1.08444 1.09254 1.11380 1.13251 1.13578 1.14439 1.15209 1.16336 1.22117 1.23228 1.24756 1.26792 1.29998 1.33010 1.35188 1.35616 1.37199 1.41253 1.44795 1.46310 1.46988 1.49556 1.52303 1.53761 1.58171 1.62294 1.69754 1.69997 1.73534 1.77756 1.79784 4.51089 4.53440 4.54596 4.56912 4.59797 4.63118 4.64277 4.65455 4.67047 6.04073 6.06745 6.16668 22.35154 22.43420 22.43659 22.49459 22.50296 22.54028 22.55483 22.60944 22.65505 22.68143 31.46057 31.47730 31.54612 41.32524 41.34470 41.36840 41.40505 41.40876 41.42360 41.43131 41.45883 41.49276 41.51037 41.53640 41.53981 41.56452 166.36519 166.40175 166.51419 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 44 45 46 47 P P P O O O O O O O O O O O O O N N N 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 1.455052 1.470380 1.419988 -0.300274 -0.442960 -0.518265 -0.239555 -0.741655 -0.617171 -0.647542 -0.716057 -0.764544 -0.514906 -0.642972 -0.643425 -0.642033 -0.185856 -0.066735 -0.367891 -0.121404 -0.080761 -0.519648 -0.012964 -0.326564 -0.041287 0.049457 -0.568040 0.249165 -0.622415 0.246277 0.261737 0.305401 0.290424 0.292189 0.310095 0.256019 0.343579 0.285745 0.299796 0.315511 0.412764 0.232721 0.228280 0.303113 0.453120 0.419093 0.445017 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 26 27 28 29 P P P O O O O O O O O O O O O O N N N C C C C C C C C C C 1.455052 1.470380 1.419988 -0.300274 -0.099381 -0.518265 -0.239555 -0.741655 -0.204408 -0.647542 -0.716057 -0.311424 -0.514906 -0.223879 -0.198408 -0.642033 -0.185856 -0.066735 -0.052380 0.124874 0.180976 0.076178 0.279225 0.239550 0.244458 0.049457 -0.268244 0.249165 0.141699 0.00000 1.02369153e+00 -8.28489674e-02 -1.18485580e+00 3.03577399e+02 1.98161233e+01 2.86570733e+02 -1.09128750e+01 1.38349151e+01 1.77913489e+02 -8.4350 0.0004 0.0010 0.0012 4.0733 4.4823 18.8184 25.8740 36.0208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6489 25.7480 36.0150 43.0110 51.1652 53.0750 66.8308 79.2270 87.2427 91.9749 95.9811 110.5078 118.5779 127.9422 137.7332 153.3544 159.3409 173.8674 182.7037 187.1281 197.3872 209.9704 212.9221 217.9485 227.2408 231.3834 253.3291 268.5141 274.0423 282.9341 294.9002 303.9359 310.7122 313.8122 337.2849 342.7351 358.4255 370.0343 378.1150 388.3268 416.7401 419.9824 428.3867 437.0973 474.1324 505.1119 514.3157 530.4203 544.9058 548.6240 559.1542 600.0460 616.9213 636.9818 653.7534 689.6962 694.1549 702.6922 712.1846 718.3060 734.5803 745.4118 750.5776 758.2070 778.9648 782.3141 817.2941 836.3776 850.3210 853.9941 869.6249 896.4463 899.6435 905.7065 929.1817 965.0400 977.3172 981.0079 1028.2360 1035.8590 1042.0721 1047.3125 1059.8138 1070.7304 1077.9206 1094.7236 1101.9663 1115.2715 1123.7616 1130.3951 1155.0149 1165.0773 1189.9871 1199.9483 1209.7777 1218.2674 1241.4799 1253.2045 1279.0037 1282.2290 1305.7467 1312.2404 1316.2733 1322.6888 1357.3735 1378.7567 1402.6919 1414.8237 1448.0693 1460.6779 1471.0567 1484.5493 1486.7451 1490.8141 1551.1459 1609.3028 1640.9384 2772.6928 2826.1821 2983.3012 3006.6939 3013.5276 3046.6712 3054.4956 3064.5246 3072.6857 3103.6132 3121.3631 3136.3428 3143.4054 3176.7382 3384.9514 3561.2540 3565.8850 3573.5883 8.0995 8.2677 5.7562 6.4793 9.6401 8.6812 7.3638 7.5551 4.8792 1.1231 8.8235 5.2515 5.3960 7.0670 5.4628 7.6381 5.0198 6.4734 5.7421 7.2779 5.2737 6.3549 4.6941 5.6422 8.2720 5.9742 3.4837 5.1933 6.6548 4.5551 1.4646 2.4397 5.6928 5.2707 10.0791 6.8523 5.7834 7.6228 8.2376 7.3561 7.6535 3.4230 4.2265 8.5861 3.7198 3.8779 5.8381 8.0727 1.1423 3.6376 8.5277 1.5140 4.0450 3.1018 1.8005 10.2528 13.4663 12.0163 6.0663 4.5953 6.0799 8.7473 13.0297 6.0125 9.6428 3.9679 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