Gaussian 09 GINC-KIMIK2070 CBGUSER 000194893 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,17,7,3,5,10,14,12,18,20,15,19,16,11,13,9,6,4,8,21,1,2/CRV:1.3,2.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCCCCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s6;s5;;;s9s11;s10s12;;s11;s7;s12;s15s16;s15s18;s1s2s8;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s17;s19;s20;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1745.inp" -scrdir="/scratch/" chk=000194893.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 000194893 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 14 15 15 15 15 16 16 17 17 18 18 19 20 22 22 21 52 21 5 7 23 24 6 8 25 26 10 27 28 9 29 30 17 31 32 21 33 34 13 35 14 36 13 16 37 38 14 18 39 40 41 42 19 20 43 44 19 45 22 47 20 46 48 49 50 51 1.3829 0.9931 1.2068 1.538 1.5364 1.1071 1.1073 1.5355 1.5335 1.1118 1.1095 1.5008 1.11 1.109 1.5014 1.1095 1.1089 1.5007 1.1095 1.1117 1.4981 1.1131 1.1123 1.3357 1.0896 1.336 1.0895 1.5022 1.5025 1.1111 1.1117 1.5026 1.5025 1.1129 1.1098 1.0911 1.0904 1.5034 1.503 1.1118 1.1101 1.3357 1.0905 1.3317 1.0945 1.3358 1.09 1.0892 1.0896 1.0796 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 21 5 5 5 7 7 23 6 6 6 8 8 25 3 3 3 10 10 27 4 4 4 9 9 29 3 3 3 17 17 31 4 4 4 21 21 33 6 6 13 5 5 14 13 13 13 16 16 37 14 14 14 18 18 39 9 9 11 10 10 12 19 19 19 20 20 43 11 11 19 7 7 22 12 12 20 15 15 16 15 15 18 1 1 2 17 17 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 52 7 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 17 31 32 31 32 32 21 33 34 33 34 34 13 35 35 14 36 36 16 37 38 37 38 38 18 39 40 39 40 40 11 41 41 12 42 42 20 43 44 43 44 44 19 45 45 22 47 47 20 46 46 16 48 48 18 49 49 2 8 8 50 51 51 112.8205 112.2587 109.3309 109.7624 110.0731 109.2836 105.9354 111.2045 109.6791 110.2815 109.8507 109.9739 105.7056 111.4416 109.2929 109.6665 111.2539 109.4019 105.6134 110.2181 110.3165 110.0274 109.5608 111.0933 105.5309 112.0546 109.7877 109.2582 109.0019 111.1304 105.39 110.6223 110.6454 110.6426 110.3208 108.6812 105.8062 123.0346 114.7788 122.184 123.1795 114.7493 122.0651 109.9893 111.6821 109.0429 109.3123 111.5849 105.1593 110.2032 109.365 111.2492 109.488 111.262 105.1347 123.6345 122.1222 114.2424 123.3523 121.8761 114.769 109.9066 109.9281 111.0359 109.4924 111.2808 105.0895 123.5536 114.3558 122.0847 123.715 114.7516 121.5286 123.297 114.643 122.0559 122.9454 114.8073 122.2382 123.1323 114.6811 122.1817 119.2358 109.5955 131.1618 123.3689 123.7607 112.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 52 52 7 7 7 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 3 3 31 31 32 32 4 4 33 33 34 34 6 6 35 35 5 5 36 36 16 16 37 37 38 38 13 13 37 37 38 38 18 18 39 39 40 40 14 14 39 39 40 40 20 20 43 43 44 44 19 19 43 43 44 44 11 11 45 45 7 7 47 47 12 12 46 46 1 1 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 13 13 13 13 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 19 19 19 22 22 22 22 20 20 20 20 2 8 10 27 28 10 27 28 10 27 28 17 31 32 17 31 32 17 31 32 9 29 30 9 29 30 9 29 30 21 33 34 21 33 34 21 33 34 14 36 14 36 14 36 13 35 13 35 13 35 22 47 22 47 22 47 1 2 1 2 1 2 11 41 11 41 12 42 12 42 9 41 9 41 9 41 19 45 19 45 19 45 10 42 10 42 10 42 20 46 20 46 20 46 16 48 16 48 16 48 18 49 18 49 18 49 15 48 15 48 50 51 50 51 15 49 15 49 -0.0361 179.1132 70.6894 -52.685 -168.0213 -166.8589 69.7667 -45.5696 -51.0608 -174.4352 70.2285 73.6333 -165.0941 -49.9777 -48.397 72.8756 -172.0081 -164.3436 -43.071 72.0453 176.2789 -62.6024 53.4284 54.5719 175.6906 -68.2785 -61.446 59.6728 175.7036 177.8923 -59.5393 57.3963 -60.5007 62.0677 179.0033 55.4393 178.0077 -65.0567 -112.1961 66.9271 10.0548 -170.8221 126.3606 -54.5163 -107.2739 72.1555 131.1572 -49.4134 14.9499 -165.6207 -124.6493 56.139 113.6267 -65.585 -2.0954 178.693 132.6054 -48.3806 9.848 -171.1381 -105.7357 73.2783 -179.9001 0.4796 0.712 -178.9083 179.3266 -0.0497 0.2663 -179.1101 -121.867 57.7804 -0.3105 179.3369 115.471 -64.8817 -111.8442 67.2852 125.1956 -55.675 9.3062 -171.5644 -123.2846 56.1322 116.3085 -64.2747 0.6118 -179.9714 117.7623 -61.5211 -121.9048 58.8117 -6.1267 174.5899 -102.271 76.6503 137.1465 -43.9322 21.2905 -159.7882 120.3678 -58.8511 -118.787 61.9941 -3.0505 177.7306 179.105 0.2626 0.0411 -178.8012 -179.1489 1.1195 0.0112 -179.7204 -179.3197 -0.1584 -0.0882 179.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16037 LenP2D= 48533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.99D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00192 0.00282 0.00306 0.00333 0.00377 0.00469 0.00509 0.00632 0.00730 0.00742 0.00806 0.01045 0.01470 0.01642 0.01646 0.01650 0.01653 0.01671 0.01778 0.01802 0.02102 0.02233 0.02501 0.02945 0.03084 0.03109 0.03315 0.03594 0.03747 0.03989 0.04096 0.04144 0.04292 0.04716 0.04803 0.04852 0.05036 0.05124 0.05198 0.05385 0.05437 0.05471 0.05777 0.06276 0.06493 0.06753 0.07700 0.08047 0.08187 0.08470 0.08994 0.09375 0.09432 0.09477 0.09723 0.09879 0.09941 0.12024 0.12457 0.12855 0.12952 0.13006 0.13195 0.13264 0.13477 0.15084 0.15382 0.15674 0.15954 0.15987 0.15996 0.16000 0.16004 0.16014 0.16023 0.16063 0.16161 0.16241 0.20202 0.21227 0.21749 0.21905 0.21931 0.21968 0.22009 0.22023 0.22064 0.22093 0.22171 0.22199 0.22521 0.22813 0.23640 0.24588 0.25940 0.27833 0.28523 0.28787 0.28947 0.29584 0.31900 0.32020 0.32076 0.32081 0.32141 0.32170 0.32197 0.32262 0.32288 0.32345 0.32392 0.32436 0.32451 0.32478 0.32529 0.32561 0.32607 0.32628 0.32638 0.32688 0.32694 0.32698 0.32732 0.32879 0.32908 0.33079 0.33171 0.34223 0.34492 0.34575 0.34728 0.34749 0.34793 0.34851 0.34854 0.34886 0.35077 0.35916 0.36072 0.37754 0.48327 0.48965 0.58125 0.58177 0.58371 0.59011 0.61695 0.95821 1.40914 RFO step: Lambda=-4.87257842D-08. 1 2 0.00128769 0.00000071 0.00000024 0.00000003 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 R49 R50 R51 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 A83 A84 A85 A86 A87 A88 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 D112 D113 D114 D115 D116 D117 D118 2.65485 1.88345 2.36653 2.93738 2.93793 2.09610 2.09579 2.93158 2.92279 2.08655 2.09353 2.86481 2.09149 2.09842 2.86221 2.09921 2.09395 2.86530 2.09908 2.09129 2.86209 2.09711 2.08470 2.56786 2.08337 2.56669 2.08463 2.87522 2.87608 2.09416 2.09486 2.87570 2.87415 2.10185 2.09081 2.08158 2.08212 2.87566 2.87744 2.09947 2.09039 2.56649 2.08052 2.56671 2.08490 2.56514 2.08263 2.08263 2.08204 2.07270 2.07563 1.90187 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-0.00100 -0.00004 0.00000 -0.00002 0.00002 -0.00006 -0.00002 0.00114 0.00109 0.00118 0.00113 0.00112 0.00107 0.00020 0.00025 0.00023 0.00028 0.00020 0.00026 0.00024 0.00023 0.00017 0.00016 0.00022 0.00021 -0.00067 -0.00053 -0.00054 -0.00041 -0.00064 -0.00051 -0.00005 -0.00005 -0.00010 -0.00009 0.00066 0.00003 0.00026 -0.00036 0.00003 -0.00011 -0.00003 -0.00016 2.65487 1.88347 2.36656 2.93744 2.93792 2.09609 2.09580 2.93158 2.92285 2.08658 2.09355 2.86476 2.09150 2.09841 2.86225 2.09919 2.09394 2.86528 2.09910 2.09128 2.86211 2.09712 2.08467 2.56786 2.08337 2.56669 2.08465 2.87525 2.87606 2.09415 2.09487 2.87566 2.87418 2.10185 2.09081 2.08158 2.08211 2.87565 2.87745 2.09950 2.09040 2.56652 2.08053 2.56671 2.08489 2.56515 2.08263 2.08261 2.08202 2.07267 2.07564 1.90184 1.98325 1.90365 1.90485 1.90601 1.90274 1.85929 1.94579 1.90882 1.91978 1.90340 1.91616 1.86816 1.97301 1.91153 1.88636 1.91563 1.90759 1.86650 1.96155 1.90138 1.89958 1.92019 1.91053 1.86814 1.97254 1.88663 1.91287 1.90441 1.91439 1.87000 1.96576 1.89368 1.95496 1.86446 1.90744 1.87295 2.17238 2.03326 2.07728 2.18640 2.02363 2.07316 1.93298 1.90737 1.91979 1.92596 1.90432 1.87248 1.95600 1.89892 1.92035 1.89845 1.92276 1.86479 2.18998 2.07722 2.01526 2.18390 2.07352 2.02574 1.94817 1.90654 1.91661 1.90571 1.91615 1.86889 2.18168 2.01875 2.08142 2.18940 2.01801 2.07575 2.18553 2.02225 2.07526 2.17650 2.02902 2.07717 2.17619 2.02776 2.07887 2.11860 1.95074 2.21370 2.13164 2.10876 2.04278 0.01455 -3.10932 1.17365 -0.96829 -2.99580 -2.97871 1.16253 -0.86498 -0.95384 -3.09578 1.15990 1.18148 -2.99208 -0.95952 -0.94804 1.16159 -3.08903 -2.97304 -0.86342 1.16914 3.13327 -1.01721 1.01406 1.02694 -3.12355 -1.09228 -1.02006 1.11264 -3.13927 -2.98275 -0.92246 1.14185 -0.87324 1.18705 -3.03183 1.16850 -3.05440 -0.99009 -2.15723 0.98297 -0.01757 3.12263 2.02428 -1.11870 -2.00391 1.11243 2.15726 -1.00957 0.10904 -3.05780 -2.15805 0.97634 2.02564 -1.12316 -0.01789 3.11649 -2.46948 0.69101 1.73630 -1.38639 -0.28477 2.87573 3.09389 -0.00505 -0.02187 -3.12081 -3.13630 0.01307 0.00672 -3.12710 -2.02049 1.07979 0.10484 -3.07807 2.15623 -1.02668 -1.93485 1.15070 2.23396 -0.96368 0.18078 -3.01686 -2.17285 0.96116 2.01030 -1.13888 -0.02716 3.10685 2.10663 -1.01668 -2.07624 1.08363 -0.03770 3.12218 -2.00478 1.10232 2.16917 -1.00691 0.12447 -3.05162 2.02849 -1.08378 -2.14499 1.02593 -0.10103 3.06989 3.07184 -0.03438 -0.01185 -3.11806 -3.12908 0.00833 0.01994 -3.12584 -3.11011 0.00136 0.01269 3.12416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005424 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133437e-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 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 14 15 15 15 15 16 16 17 17 18 18 19 20 22 22 21 52 21 5 7 23 24 6 8 25 26 10 27 28 9 29 30 17 31 32 21 33 34 13 35 14 36 13 16 37 38 14 18 39 40 41 42 19 20 43 44 19 45 22 47 20 46 48 49 50 51 1.4049 0.9967 1.2523 1.5544 1.5547 1.1092 1.109 1.5513 1.5467 1.1042 1.1078 1.516 1.1068 1.1104 1.5146 1.1109 1.1081 1.5163 1.1108 1.1067 1.5146 1.1097 1.1032 1.3589 1.1025 1.3582 1.1031 1.5215 1.522 1.1082 1.1086 1.5218 1.5209 1.1123 1.1064 1.1015 1.1018 1.5217 1.5227 1.111 1.1062 1.3581 1.101 1.3582 1.1033 1.3574 1.1021 1.1021 1.1018 1.0968 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 21 5 5 5 7 7 23 6 6 6 8 8 25 3 3 3 10 10 27 4 4 4 9 9 29 3 3 3 17 17 31 4 4 4 21 21 33 6 6 13 5 5 14 13 13 13 16 16 37 14 14 14 18 18 39 9 9 11 10 10 12 19 19 19 20 20 43 11 11 19 7 7 22 12 12 20 15 15 16 15 15 18 1 1 2 17 17 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 52 7 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 17 31 32 31 32 32 21 33 34 33 34 34 13 35 35 14 36 36 16 37 38 37 38 38 18 39 40 39 40 40 11 41 41 12 42 42 20 43 44 43 44 44 19 45 45 22 47 47 20 46 46 16 48 48 18 49 49 2 8 8 50 51 51 108.969 113.6257 109.0763 109.1397 109.2073 109.0192 106.53 111.4869 109.362 109.9999 109.0575 109.7903 107.034 113.0443 109.5207 108.085 109.7554 109.2962 106.9433 112.3876 108.946 108.8348 110.022 109.4626 107.0356 113.0075 108.0994 109.5983 109.1162 109.6914 107.146 112.6258 108.5091 112.0093 106.8313 109.2891 107.3022 124.4673 116.4984 119.0189 125.27 115.9462 118.7837 110.7537 109.2856 109.9967 110.3464 109.1069 107.2864 112.0698 108.7973 110.0279 108.7771 110.1674 106.8432 125.4759 119.015 115.4678 125.1304 118.8041 116.0641 111.6123 109.2339 109.818 109.1926 109.7909 107.0811 124.9971 115.6663 119.2603 125.4492 115.6208 118.9286 125.2194 115.8688 118.9038 124.7115 116.2481 119.0117 124.692 116.1773 119.1101 121.3891 111.7659 126.8363 122.1256 120.8252 117.0489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 52 52 7 7 7 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 3 3 31 31 32 32 4 4 33 33 34 34 6 6 35 35 5 5 36 36 16 16 37 37 38 38 13 13 37 37 38 38 18 18 39 39 40 40 14 14 39 39 40 40 20 20 43 43 44 44 19 19 43 43 44 44 11 11 45 45 7 7 47 47 12 12 46 1 1 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 21 21 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 13 13 13 13 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 19 19 19 22 22 22 22 20 20 20 2 8 10 27 28 10 27 28 10 27 28 17 31 32 17 31 32 17 31 32 9 29 30 9 29 30 9 29 30 21 33 34 21 33 34 21 33 34 14 36 14 36 14 36 13 35 13 35 13 35 22 47 22 47 22 47 1 2 1 2 1 2 11 41 11 41 12 42 12 42 9 41 9 41 9 41 19 45 19 45 19 45 10 42 10 42 10 42 20 46 20 46 20 46 16 48 16 48 16 48 18 49 18 49 18 49 15 48 15 48 50 51 50 51 15 49 15 0.8354 -178.1611 67.2591 -55.4605 -171.6308 -170.6531 66.6274 -49.5429 -54.6331 -177.3526 66.477 67.7322 -171.3979 -54.9362 -54.2831 66.5869 -176.9515 -170.3087 -49.4388 67.0229 179.5012 -58.2973 58.0854 58.8193 -178.9791 -62.5965 -58.46 63.7415 -179.8758 -170.9211 -52.8649 65.4039 -50.061 67.9952 -173.736 66.9191 -175.0247 -56.7559 -123.6029 56.3186 -1.014 178.9074 115.9752 -64.1033 -114.8121 63.7407 123.5981 -57.8491 6.2443 -175.2029 -123.6012 55.9639 116.1082 -64.3267 -0.9847 178.5804 -141.5388 39.5316 99.4224 -79.5072 -16.3678 164.7026 177.2596 -0.2887 -1.2593 -178.8076 -179.6911 0.7521 0.3895 -179.1674 -115.7018 61.9235 6.0691 -176.3056 123.6077 -58.767 -110.8563 65.9301 127.9977 -55.2159 10.3612 -172.8524 -124.5603 55.0075 115.1143 -65.318 -1.62 177.9477 120.6899 -58.2656 -118.9729 62.0716 -2.1714 178.8731 -114.8791 63.145 124.2748 -57.7011 7.1191 -174.8567 116.262 -62.0654 -122.8678 58.8049 -5.7518 175.9208 176.0064 -1.9671 -0.6733 -178.6469 -179.3208 0.4751 1.1272 -179.0769 -178.198 0.0839 0.7285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,17,7,3,5,10,14,12,18,20,15,19,16,11,13,9,6,4,8,21,1,2/CRV:1.3,2.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCCCCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s6;s5;;;s9s11;s10s12;;s11;s7;s12;s15s16;s15s18;s1s2s8;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s17;s19;s20;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2777069 0.1592484 0.1126083 -9.89288 -9.89249 -9.89215 -9.89202 -9.89148 -9.89143 -9.89108 -9.89092 -9.89048 -9.89018 -9.89012 -9.88863 -9.88858 -9.88643 -9.88571 -9.88487 -9.87856 -1.03100 -0.94257 -0.74910 -0.74366 -0.73810 -0.72581 -0.71327 -0.69540 -0.67946 -0.65794 -0.63588 -0.61317 -0.59059 -0.56916 -0.54992 -0.52482 -0.52237 -0.49876 -0.49573 -0.49298 -0.48838 -0.48299 -0.44715 -0.43155 -0.41630 -0.41312 -0.40935 -0.40689 -0.40501 -0.40121 -0.39867 -0.38995 -0.38165 -0.37947 -0.37867 -0.36765 -0.35989 -0.34600 -0.33885 -0.33457 -0.32781 -0.32550 -0.31884 -0.31568 -0.31093 -0.30654 -0.30253 -0.29824 -0.29589 -0.29465 -0.28668 -0.28285 -0.27768 -0.27583 -0.26994 -0.23180 -0.22148 -0.21891 -0.21224 -0.20783 -0.19671 -0.03843 -0.02765 -0.01577 -0.01135 0.00655 0.01765 0.04085 0.06806 0.08768 0.09589 0.10075 0.10157 0.10379 0.11446 0.11696 0.12164 0.12334 0.12925 0.13284 0.13377 0.13651 0.13940 0.14231 0.14467 0.15102 0.15515 0.15870 0.16020 0.16296 0.16546 0.16718 0.16968 0.17472 0.18045 0.18285 0.18910 0.19054 0.20253 0.20357 0.20503 0.20962 0.21407 0.21809 0.22238 0.22506 0.23580 0.24404 0.24502 0.25509 0.25807 0.26663 0.26927 0.27482 0.28278 0.28797 0.29185 0.29664 0.30126 0.30679 0.31218 0.32033 0.32406 0.32563 0.33367 0.33741 0.34615 0.34719 0.35232 0.35589 0.36204 0.36434 0.36727 0.36898 0.37869 0.38623 0.39080 0.39683 0.39778 0.40107 0.41023 0.42369 0.43031 0.43208 0.43915 0.44630 0.44699 0.45764 0.46157 0.47058 0.47508 0.47625 0.48239 0.49388 0.49961 0.50096 0.51288 0.51719 0.52769 0.53692 0.54123 0.54944 0.55669 0.56453 0.57103 0.57392 0.58890 0.59309 0.61907 0.62020 0.62105 0.63331 0.63743 0.64710 0.65041 0.66336 0.67152 0.68187 0.71049 0.71452 0.72794 0.75398 0.77984 0.80452 0.82832 0.83311 0.83456 0.84216 0.84440 0.86766 0.89449 0.89973 0.91055 0.92526 0.93325 0.94400 0.96263 0.96771 0.98244 0.99680 1.00443 1.00868 1.01803 1.03566 1.05466 1.06083 1.07597 1.09125 1.10898 1.12641 1.13554 1.13689 1.15127 1.15650 1.16361 1.17973 1.20923 1.23382 1.24400 1.26306 1.26494 1.29645 1.31704 1.33305 1.34617 1.35374 1.36678 1.36882 1.37794 1.40010 1.41131 1.42002 1.43199 1.46623 1.58667 1.70719 22.36927 22.39912 22.43474 22.44388 22.46542 22.48836 22.55845 22.56938 22.61393 22.63977 22.65212 22.66405 22.67348 22.68387 22.69328 22.72153 22.72518 22.74598 22.75719 22.77463 41.45852 41.54470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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-0.04616 0.02026 -0.02830 0.01141 0.01758 -0.06319 -0.03050 -0.18776 0.01871 0.63758 -1.35396 0.42970 -0.84139 -0.36910 -0.24405 -0.34359 -0.43042 -0.05767 0.07905 -0.58548 -0.51415 -0.22467 -0.37852 0.46692 -0.56110 0.06213 0.16243 0.20846 -0.08681 0.26678 -0.34417 0.22520 0.07433 0.09697 -0.07375 0.09128 -0.04756 0.03752 0.05274 -0.24010 -0.03216 0.16884 0.09931 -0.12111 0.13606 -0.05370 0.28950 0.09181 0.05142 -0.36265 0.07141 -0.03566 0.05264 0.10402 -0.07806 0.13054 0.09552 0.05788 0.02528 0.23718 0.14908 0.36189 -0.34101 -0.00357 0.00456 0.01080 0.01574 0.01552 -0.02014 -0.02012 -0.03011 0.01346 -0.03271 -0.03674 0.01547 -0.01157 0.02208 0.00932 -0.00130 -0.00008 0.00169 0.00783 -0.00121 -0.00172 0.00303 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.8875 -0.3347 -1.5525 1.8193 -140.5451 -129.6971 -133.0010 -3.9997 -4.8282 -1.0301 -6.1307 4.7173 1.4134 -3.9997 -4.8282 -1.0301 -12.5976 -6.8210 28.8879 45.1281 9.1707 -46.6582 -15.7119 2.0066 16.9542 -2.2230 -7769.6085 -4605.6771 -883.7234 341.1157 24.2939 241.1517 -28.1099 178.7039 40.1407 -1873.8671 -1427.2727 -924.1186 -39.2992 188.3619 136.8544 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 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,17,7,3,5,10,14,12,18,20,15,19,16,11,13,9,6,4,8,21,1,2/CRV:1.3,2.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCCCCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s6;s5;;;s9s11;s10s12;;s11;s7;s12;s15s16;s15s18;s1s2s8;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s17;s19;s20;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2425371 0.1379332 0.0999902 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= 273 273 273 273 273 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15567 LenP2D= 46645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.24D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 275 275 275 275 275 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.647517588043 -928.771338979863 -0.123821391820 -929.081115472949 -0.309776493086 -927.913756370527 1.167359102422 -929.057651470070 -1.143895099543 -929.195281324445 -0.137629854375 -929.195603052153 -0.000321727708 -929.195959318425 -0.000356266272 -929.195980381778 -0.000021063353 -929.196147466415 -0.000167084637 -929.196152295589 -0.000004829175 -929.196150766845 0.000001528745 -929.196152690021 -0.000001923176 -929.196152752352 -0.000000062331 -929.196152754845 -0.000000002492 -929.196152754912 -0.000000000067 -929.196152754986 -0.000000000075 -929.196152755 17 9.253015173205e+02 -5.650571029335e+03 2.051721887136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. -3.49171513e-01 -1.31677160e-01 -6.10807417e-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 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009305185 -0.027293168 -0.014672258 0.031362350 0.029405955 0.056239413 0.003250086 -0.003342966 -0.009944390 0.000515642 0.002800915 0.005449587 0.001428918 -0.010633793 0.002054265 0.002802189 -0.000280941 -0.004495592 -0.002978350 0.009742752 -0.003494524 -0.001091367 0.003442038 -0.008842452 0.017105539 -0.009591049 -0.008428005 0.012602063 -0.015753794 -0.004538751 0.001103502 0.011713470 -0.002245694 -0.011896784 -0.003800116 -0.000387805 -0.012224601 0.012239070 0.001680311 -0.015062441 0.009122867 0.006645077 -0.006722668 0.007075651 0.009572651 0.014966529 0.008896255 -0.004321624 -0.003018084 -0.004559185 -0.019495212 -0.007396840 -0.016787935 0.000414382 -0.017822317 0.000666126 0.006841256 -0.000310457 0.017682928 0.002837703 -0.019085975 -0.021939954 -0.042704393 0.001695605 0.002766631 0.023958146 0.002056331 -0.000201219 0.000018374 -0.001607405 -0.000208543 -0.000872250 0.003518650 0.000636590 -0.003939120 0.000445995 -0.000673908 -0.001638469 -0.001310029 0.002330857 -0.001046976 0.000632815 -0.000242516 -0.002024390 0.002306933 -0.000966910 0.001072162 -0.002040202 0.000166639 0.001841891 0.001316756 -0.001335902 -0.002355224 0.002338889 -0.002403138 0.000529643 0.003566281 0.001294546 0.006304871 -0.000814727 0.001079422 0.003021531 -0.000392185 0.007000869 0.004760151 -0.006119823 0.004074844 -0.004564182 0.002857071 -0.003430455 -0.001309014 -0.003828028 -0.001929430 0.002105612 0.000704913 0.000127602 0.001517098 0.003378470 0.000681978 0.000973455 0.000376056 -0.005712834 -0.004077403 0.005786690 -0.004038408 0.003794631 0.000287688 0.000369357 -0.001685529 0.000996961 -0.002650551 -0.003240192 -0.001938675 -0.003251450 0.006193088 0.003208180 0.004497491 0.006156908 0.003144373 -0.002129333 0.001896668 0.002602073 0.003830886 -0.007786722 -0.003259343 -0.004406149 -0.006109128 0.009735935 -0.006303702 0.007142890 -0.010257725 0.008944827 -0.001867411 0.002389727 0.003276785 0.003064943 0.056239413 0.009736465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.217024179542 -929.217067501421 -0.000043321878 -929.217038321212 0.000029180209 -929.217037338975 0.000000982237 -929.217041334515 -0.000003995540 -929.217042373752 -0.000001039237 -929.217042607120 -0.000000233368 -929.217042617491 -0.000000010371 -929.217042617998 -0.000000000507 -929.217042618064 -0.000000000066 -929.217042618096 -0.000000000032 -929.217042618 11 9.241861791146e+02 -5.503897428747e+03 1.979091241718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811737 -18.767374 -10.038640 -9.914663 -9.898216 -9.898144 -9.897734 -9.897114 -9.896858 -9.896659 -9.896385 -9.895890 -9.895807 -9.895364 -9.895305 -9.895178 -9.892331 -9.891872 -9.890703 -9.889287 -9.888218 -9.879854 -1.016499 -0.935645 -0.741370 -0.736464 -0.730299 -0.719905 -0.706215 -0.689616 -0.674094 -0.653930 -0.632942 -0.611454 -0.589180 -0.568316 -0.549541 -0.523251 -0.521667 -0.494190 -0.490839 -0.488943 -0.483231 -0.477685 -0.446008 -0.426921 -0.414767 -0.409761 -0.406806 -0.402777 -0.400532 -0.397606 -0.393264 -0.386955 -0.375415 -0.374233 -0.372321 -0.368387 -0.353550 -0.346062 -0.340705 -0.335906 -0.326860 -0.325367 -0.319639 -0.312619 -0.309493 -0.306943 -0.303485 -0.297144 -0.293804 -0.291931 -0.290172 -0.287858 -0.279170 -0.276856 -0.274439 -0.233690 -0.217647 -0.215007 -0.210327 -0.205362 -0.199056 -0.052540 -0.031470 -0.017405 -0.014029 0.001052 0.012164 0.037924 0.079614 0.089807 0.099202 0.100309 0.101224 0.103184 0.112784 0.116386 0.118627 0.122534 0.126369 0.129166 0.130183 0.134893 0.137388 0.139465 0.145319 0.146730 0.150116 0.153367 0.156311 0.159455 0.161756 0.165376 0.169762 0.172063 0.180074 0.181693 0.187607 0.188533 0.192648 0.196223 0.202303 0.205861 0.210291 0.213045 0.214751 0.217873 0.230370 0.241485 0.247665 0.255633 0.258522 0.263796 0.265646 0.268608 0.276375 0.279711 0.288229 0.289424 0.291985 0.303665 0.309293 0.311177 0.315716 0.321953 0.323372 0.327690 0.332951 0.336149 0.344665 0.348775 0.353959 0.355276 0.359755 0.361098 0.365869 0.370615 0.381765 0.386348 0.390972 0.393621 0.397269 0.407768 0.414815 0.417288 0.424104 0.431606 0.437519 0.442162 0.448206 0.450464 0.456078 0.463295 0.468309 0.471071 0.479252 0.481526 0.496340 0.497411 0.504083 0.505087 0.512946 0.521795 0.535419 0.545842 0.547650 0.556593 0.575027 0.587799 0.593502 0.603276 0.613666 0.616095 0.625181 0.629347 0.637781 0.646236 0.650063 0.656332 0.675158 0.687563 0.706133 0.733081 0.747471 0.780919 0.793440 0.819492 0.822397 0.832929 0.855812 0.858230 0.887913 0.893698 0.903599 0.915962 0.929704 0.938635 0.958212 0.963270 0.971054 0.982532 0.995199 1.002532 1.013120 1.023563 1.026988 1.060117 1.065349 1.078721 1.089057 1.106141 1.121048 1.127154 1.138102 1.141161 1.155534 1.160885 1.170868 1.206830 1.223356 1.243065 1.248876 1.257539 1.297566 1.323679 1.329360 1.333381 1.347908 1.356981 1.364850 1.377035 1.395570 1.409434 1.422094 1.445145 1.555553 1.703572 22.355030 22.385733 22.417868 22.428676 22.458718 22.479340 22.557177 22.561231 22.611016 22.630478 22.647281 22.654865 22.663253 22.667032 22.675476 22.702825 22.703649 22.727416 22.739112 22.759601 41.443794 41.537001 29.116223 29.117155 15.957895 15.955851 15.958194 15.957311 15.957227 15.957537 15.957234 15.956410 15.957643 15.955302 15.956073 15.957416 15.956988 15.957569 15.956398 15.958947 15.956988 15.957668 15.957706 15.956500 2.510930 2.858414 1.422345 1.418084 1.404657 1.440643 1.482275 1.529280 1.465500 1.545437 1.543094 1.545197 1.560807 1.597919 1.667016 1.472329 1.447001 1.125561 1.153551 1.200519 1.170545 1.225823 1.509206 1.120556 1.931578 1.034136 1.230263 1.075695 1.190917 1.222714 1.059261 1.055387 1.104461 1.160899 1.242770 1.290204 1.222885 1.645942 1.268043 1.693304 1.211483 1.338573 1.262121 1.328447 1.187513 1.180328 1.240496 1.182713 1.144827 1.120753 1.287581 1.178583 1.401195 1.863095 1.583489 2.413029 1.141506 1.156357 1.190634 1.195690 1.263298 2.263533 1.350088 1.297135 1.363718 1.431380 1.508020 1.552062 1.035117 0.986979 1.001572 1.025645 1.002200 0.993264 1.104371 1.091333 1.100840 1.346965 1.069560 1.148936 1.158225 1.176111 1.361197 1.197449 1.143181 1.285285 1.175528 1.233460 1.193213 1.147461 1.209572 1.241873 1.296594 1.253001 1.417851 1.282866 1.149508 1.319470 1.137485 1.345128 1.356285 1.490995 1.374735 1.363064 1.363894 1.505450 1.307650 1.159301 1.332496 1.147659 1.307643 1.202189 1.260458 1.167550 1.115965 1.159673 1.332675 1.442736 1.388959 1.589423 1.661629 1.554617 1.592735 1.465897 1.596606 1.340492 1.473549 1.449727 1.491472 1.453448 1.443472 1.482348 1.482309 1.590301 1.525320 1.714156 1.626021 1.700594 1.773658 1.731377 1.527485 1.836449 1.674192 1.913693 1.896279 1.786903 2.067532 2.187469 2.041864 2.073052 1.821097 2.090542 2.219661 2.234369 2.283636 2.081865 2.397309 2.020679 2.248202 1.657453 1.582367 1.806069 1.865138 1.855178 2.007495 1.916727 2.031213 1.939759 2.653616 2.135320 2.368891 2.740632 2.408097 2.773576 2.315038 2.525708 2.066406 2.444652 2.075196 2.076088 2.033286 2.573387 2.808560 2.655607 2.582694 2.915244 2.776136 2.835201 2.734255 2.944749 2.902411 2.860033 2.911081 2.822411 2.935928 2.891671 3.013659 2.909458 2.820124 2.996828 2.989892 3.067031 2.946056 3.019259 3.019151 2.680083 2.586608 2.689812 2.665957 2.684177 2.668303 2.683995 2.682894 2.657558 2.628591 2.674860 2.678438 2.710387 2.721585 2.748026 2.666890 2.729776 2.714525 2.720792 2.756182 2.750945 2.730191 2.753816 2.751074 2.817961 2.774564 2.802301 2.793011 2.772758 4.815564 5.215050 57.405417 57.404618 57.398710 57.400767 57.398511 57.396557 57.412817 57.410235 57.413022 57.403869 57.394586 57.390497 57.386695 57.376241 57.373930 57.394328 57.380226 57.389084 57.397849 57.403795 105.855566 105.842132 9.241861791146D+02 PT22151.400S Thu Nov 2 10:23:20 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13240 0.85934 0.95691 0.88841 1.08830 1.18375 1.16595 0.32125 0.42838 0.39316 1.13254 0.85916 0.97642 0.85349 1.19046 1.09674 1.08843 0.38834 0.39224 0.26703 1.17434 0.81426 0.72642 0.62371 0.88105 0.87877 0.87899 0.13396 0.13033 0.15144 1.17431 0.81426 0.72602 0.62334 0.90255 0.86408 0.88629 0.14938 0.11221 0.12373 1.17428 0.81422 0.72527 0.65070 0.87950 0.89115 0.89712 0.12107 0.15063 0.14658 1.17428 0.81421 0.72530 0.65361 0.90862 0.88535 0.87526 0.16128 0.10783 0.13730 1.17428 0.81423 0.72590 0.65380 0.87838 0.89180 0.89817 0.11664 0.15216 0.14621 1.17423 0.81419 0.72759 0.64359 0.93467 0.88531 0.87023 0.17203 0.12106 0.12483 1.17447 0.81409 0.75575 0.47976 0.91614 0.87681 0.78186 0.03318 0.13133 0.22951 1.17448 0.81411 0.75647 0.47235 0.83786 0.83116 0.90427 0.16634 0.12828 0.09516 1.17426 0.81420 0.72695 0.68075 0.90390 0.88551 0.89251 0.17307 0.14569 0.14951 1.17426 0.81420 0.72593 0.68836 0.88652 0.86938 0.92618 0.14069 0.10555 0.20309 1.17450 0.81406 0.75727 0.48507 0.91485 0.87573 0.77671 0.02290 0.11162 0.23725 1.17449 0.81412 0.75738 0.47813 0.83999 0.82337 0.90784 0.12886 0.13288 0.10250 1.17426 0.81420 0.72618 0.68874 0.90060 0.88515 0.89568 0.16461 0.14086 0.14229 1.17449 0.81408 0.75645 0.47608 0.91092 0.77146 0.88690 0.01155 0.22689 0.13943 1.17452 0.81416 0.76220 0.44620 0.83016 0.86489 0.86389 0.13145 0.11593 0.04940 1.17449 0.81413 0.75778 0.46863 0.80608 0.89300 0.87124 0.19261 0.02124 0.15665 1.17449 0.81413 0.75775 0.47350 0.91319 0.76780 0.88818 0.02280 0.23679 0.11446 1.17449 0.81413 0.75695 0.47168 0.80340 0.89353 0.87361 0.20784 0.01678 0.15514 1.17474 0.81390 0.81293 0.25084 0.76963 0.75754 0.87851 0.07343 0.15883 0.12107 1.17446 0.81426 0.75425 0.60703 0.86620 0.86508 0.87771 0.25048 0.20695 0.17926 0.51417 0.28779 0.51431 0.28778 0.51170 0.23408 0.51368 0.27507 0.51182 0.26812 0.51106 0.29158 0.51101 0.29294 0.51225 0.27879 0.51112 0.29567 0.51093 0.26462 0.50403 0.24889 0.50917 0.24675 0.51556 0.25913 0.51585 0.26548 0.51085 0.28332 0.51042 0.28373 0.50742 0.28361 0.51270 0.28256 0.51474 0.24918 0.51506 0.26111 0.50851 0.28404 0.51257 0.28243 0.51533 0.24965 0.51552 0.26465 0.51539 0.27429 0.51566 0.26386 0.51579 0.26419 0.50994 0.24375 0.51162 0.27327 0.47344 0.15241 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 48 49 50 51 52 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417838 -0.244858 -0.393268 -0.376165 -0.450529 -0.443056 -0.451576 -0.467734 -0.192907 -0.180484 -0.546354 -0.534168 -0.169961 -0.159544 -0.532571 -0.168240 -0.052802 -0.155836 -0.163094 -0.167545 0.188580 -0.595678 0.198038 0.197913 0.254213 0.211253 0.220058 0.197355 0.196049 0.208958 0.193211 0.224450 0.247079 0.244080 0.225315 0.218671 0.205831 0.205850 0.208970 0.204738 0.236086 0.223825 0.207452 0.205000 0.235022 0.219823 0.210319 0.220477 0.220028 0.246313 0.215111 0.374142 0.00000 1.92169141e-01 -2.30046538e-02 -5.69161658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4884 -0.0585 -1.4467 1.5280 -126.4007 -131.6278 -134.5823 -2.6336 3.4104 2.4765 4.4695 -0.7575 -3.7120 -2.6336 3.4104 2.4765 72.9178 -9.7690 10.4656 34.5293 -7.7875 16.5062 -2.4281 -2.1502 -1.8367 -6.6703 -8367.9488 -4959.3549 -1114.8204 -112.1516 474.8754 54.8774 -62.4886 75.1276 -52.2166 -2133.8111 -1544.6178 -1003.8982 -155.1990 123.7006 15.4962 0 -929.2170426 4.226E-9 9.469E-6 3.3229965,-0.5631853,-2.7598112,-1.9580167,2.5355826,1.8412093 C01 [X(C20H30O2)] 0.1921691 -0.0230047 -0.5691617 @ -0.000002349 -0.000002028 -0.000004346 -0.000014250 -0.000023891 0.000022906 0.000012707 0.000014306 -0.000019916 -0.000007001 -0.000007277 -0.000009557 -0.000019016 0.000011593 0.000011803 -0.000007630 -0.000014151 -0.000012977 -0.000000154 -0.000020896 0.000014521 0.000005932 0.000009060 -0.000015326 0.000004442 0.000022654 -0.000004531 0.000008889 -0.000009760 0.000003557 -0.000006488 0.000014600 0.000008844 0.000015436 -0.000017606 -0.000009285 -0.000002251 -0.000007298 0.000010883 -0.000007580 -0.000002596 0.000009973 0.000019646 -0.000007186 -0.000020360 0.000005904 -0.000010173 -0.000010262 0.000000749 -0.000012513 -0.000009444 -0.000005389 0.000013206 -0.000000869 -0.000022224 0.000008209 0.000001408 -0.000019778 0.000004170 0.000007865 0.000031329 0.000033899 -0.000011345 0.000001272 -0.000014063 0.000009033 -0.000001554 -0.000000026 0.000001473 -0.000001275 -0.000002830 -0.000001881 -0.000004796 -0.000005714 0.000013579 0.000002077 0.000008732 -0.000009850 0.000002722 -0.000004620 -0.000000027 0.000002696 -0.000002060 -0.000000214 0.000002421 0.000001080 0.000010894 0.000001315 0.000004301 0.000000388 0.000003933 0.000007582 -0.000005348 0.000006441 0.000000056 0.000000474 -0.000011157 0.000006914 0.000003521 0.000007119 -0.000002709 0.000013132 -0.000000715 -0.000000791 -0.000004963 0.000002807 -0.000000265 -0.000004678 -0.000002761 -0.000000308 -0.000005188 0.000003570 0.000001520 -0.000004198 0.000000510 0.000001217 0.000004109 0.000000630 -0.000002521 0.000001539 -0.000004289 -0.000002932 0.000001775 -0.000001980 -0.000003113 -0.000001273 -0.000010659 -0.000000656 0.000005201 -0.000001360 -0.000000284 0.000001166 -0.000000214 -0.000002973 0.000003032 0.000004329 -0.000007094 -0.000001982 -0.000000928 0.000004661 0.000000763 0.000002781 -0.000001329 0.000002575 0.000002295 -0.000003964 0.000000057 -0.000001970 0.000025486 -0.000002150 0.000003421 0.000007277 0.000000623 0.000002395 -0.000006897 0.000004873 272.21279999999985 AuxInfo=1/0/N:22,17,7,3,5,10,14,12,18,20,15,19,16,11,13,9,6,4,8,21,1,2/CRV:1.3,2.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCCCCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s6;s5;;;s9s11;s10s12;;s11;s7;s12;s15s16;s15s18;s1s2s8;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s17;s19;s20;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000194893 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,17,7,3,5,10,14,12,18,20,15,19,16,11,13,9,6,4,8,21,1,2/CRV:1.3,2.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCCCCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s6;s5;;;s9s11;s10s12;;s11;s7;s12;s15s16;s15s18;s1s2s8;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s17;s19;s20;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3511.inp" -scrdir="/scratch/" chk=000194893-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 000194893 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000204 0.000061 0.065241 0.024000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.149388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.4029639611 280 648 280 83 83 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 52 52 52 1.00e+00 60 F C20H30O2 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 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,17,7,3,5,10,14,12,18,20,15,19,16,11,13,9,6,4,8,21,1,2/CRV:1.3,2.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:52OO1CCCCCCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s6;s5;;;s9s11;s10s12;;s11;s7;s12;s15s16;s15s18;s1s2s8;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s17;s19;s20;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2425371 0.1379332 0.0999902 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= 18528 NPrTT= 92358 LenC2= 15567 LenP2D= 46645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.24D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 275 275 275 275 275 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.697289558045 -928.773786548933 -0.076496990888 -929.052682582089 -0.278896033156 -927.540424290024 1.512258292065 -929.046265087217 -1.505840797193 -929.215402344250 -0.169137257034 -929.216187180319 -0.000784836069 -929.217007231300 -0.000820050981 -929.217045649424 -0.000038418124 -929.217121332805 -0.000075683382 -929.217121032200 0.000000300605 -929.217122586780 -0.000001554580 -929.217125219633 -0.000002632853 -929.217125617721 -0.000000398088 -929.217125632867 -0.000000015146 -929.217125633413 -0.000000000547 -929.217125633469 -0.000000000056 -929.217125633508 -0.000000000038 -929.217125634 18 9.241857932994e+02 -5.503896561076e+03 1.979090678182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 720000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.37D+02 6.45D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.24D+02 2.24D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.82D-01 4.99D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.13D-04 6.83D-04. 71 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.87D-09 5.23D-06. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.27D-13 4.36D-08. 1 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.21D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 700 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.639 9.161 228.318 -1.286 -5.766 187.518 416.014 12.081 349.443 3.642 -21.150 358.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7441.700S Thu Nov 2 10:54:33 2017 -18.81173 -18.76738 -10.03864 -9.91467 -9.89822 -9.89815 -9.89774 -9.89712 -9.89686 -9.89668 -9.89639 -9.89590 -9.89582 -9.89538 -9.89533 -9.89519 -9.89233 -9.89186 -9.89070 -9.88928 -9.88821 -9.87987 -1.01650 -0.93565 -0.74138 -0.73647 -0.73030 -0.71991 -0.70622 -0.68962 -0.67410 -0.65393 -0.63295 -0.61146 -0.58918 -0.56832 -0.54955 -0.52325 -0.52167 -0.49419 -0.49084 -0.48895 -0.48324 -0.47769 -0.44601 -0.42692 -0.41477 -0.40976 -0.40681 -0.40278 -0.40053 -0.39761 -0.39326 -0.38695 -0.37542 -0.37424 -0.37232 -0.36839 -0.35355 -0.34607 -0.34071 -0.33591 -0.32686 -0.32537 -0.31964 -0.31262 -0.30949 -0.30694 -0.30349 -0.29715 -0.29381 -0.29193 -0.29018 -0.28786 -0.27917 -0.27686 -0.27444 -0.23369 -0.21766 -0.21502 -0.21034 -0.20537 -0.19906 -0.05254 -0.03147 -0.01741 -0.01403 0.00105 0.01216 0.03793 0.07962 0.08980 0.09920 0.10030 0.10122 0.10317 0.11278 0.11639 0.11863 0.12253 0.12636 0.12917 0.13018 0.13489 0.13738 0.13947 0.14532 0.14672 0.15012 0.15336 0.15631 0.15945 0.16175 0.16537 0.16976 0.17206 0.18008 0.18169 0.18762 0.18853 0.19264 0.19623 0.20230 0.20586 0.21029 0.21305 0.21476 0.21787 0.23036 0.24148 0.24766 0.25563 0.25847 0.26379 0.26564 0.26858 0.27636 0.27972 0.28824 0.28937 0.29197 0.30366 0.30928 0.31116 0.31571 0.32195 0.32338 0.32768 0.33295 0.33616 0.34467 0.34877 0.35396 0.35528 0.35976 0.36110 0.36586 0.37062 0.38177 0.38635 0.39097 0.39361 0.39726 0.40778 0.41480 0.41728 0.42410 0.43160 0.43752 0.44217 0.44820 0.45045 0.45606 0.46329 0.46831 0.47107 0.47924 0.48153 0.49633 0.49741 0.50407 0.50506 0.51294 0.52176 0.53542 0.54586 0.54765 0.55658 0.57502 0.58780 0.59350 0.60329 0.61366 0.61608 0.62518 0.62934 0.63779 0.64624 0.65006 0.65633 0.67516 0.68756 0.70615 0.73308 0.74748 0.78093 0.79343 0.81949 0.82239 0.83293 0.85581 0.85822 0.88790 0.89369 0.90359 0.91595 0.92970 0.93863 0.95821 0.96327 0.97105 0.98253 0.99520 1.00253 1.01311 1.02356 1.02699 1.06010 1.06534 1.07871 1.08904 1.10614 1.12104 1.12714 1.13810 1.14116 1.15553 1.16088 1.17086 1.20683 1.22336 1.24306 1.24888 1.25754 1.29756 1.32369 1.32936 1.33339 1.34790 1.35699 1.36483 1.37703 1.39556 1.40943 1.42209 1.44514 1.55559 1.70357 22.35502 22.38573 22.41786 22.42867 22.45871 22.47932 22.55717 22.56123 22.61101 22.63047 22.64728 22.65486 22.66325 22.66702 22.67547 22.70281 22.70364 22.72740 22.73910 22.75959 41.44379 41.53700 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 48 49 50 51 52 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417867 -0.244881 -0.393011 -0.376101 -0.450576 -0.443055 -0.451575 -0.467837 -0.192918 -0.180622 -0.546285 -0.534253 -0.170056 -0.159439 -0.532378 -0.168178 -0.052799 -0.155785 -0.163179 -0.167680 0.188667 -0.595921 0.197971 0.197855 0.254223 0.211256 0.220068 0.197351 0.196050 0.208951 0.193200 0.224466 0.247107 0.244096 0.225315 0.218733 0.205837 0.205836 0.208989 0.204759 0.236144 0.223820 0.207443 0.204972 0.234979 0.219814 0.210346 0.220413 0.220046 0.246403 0.215155 0.374131 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 O O C C C C C C C C C C C C C C C C C C C C -0.043736 -0.244881 0.002815 0.089377 -0.033158 -0.038054 -0.033909 0.023365 0.032397 0.038112 -0.134611 -0.120505 0.066088 0.064381 -0.119962 0.066801 0.157547 0.064029 0.057234 0.052365 0.188667 -0.134363 0.00000 -1.99575010e-01 -2.50017685e-02 5.66641799e-01 2.64638875e+02 9.16086583e+00 2.28317839e+02 -1.28583942e+00 -5.76570355e+00 1.87517984e+02 -4.6920 -0.0001 0.0004 0.0005 3.7090 5.5006 10.4808 14.5697 20.1583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7809 13.7435 20.1356 29.4634 33.3550 38.2004 41.1866 54.4021 66.6478 80.6361 86.0816 95.6790 101.7958 115.3497 133.4217 147.2127 161.0174 177.0851 184.0309 211.5454 225.0890 242.5065 261.7095 267.9401 289.0282 314.9174 353.9233 359.6636 383.0636 415.1097 430.0793 442.1780 448.2539 482.1609 502.2194 509.6337 534.9901 552.4934 607.8951 637.7294 673.9716 739.9981 757.2654 780.4386 793.4932 813.3278 828.6692 840.5588 849.5044 858.5081 865.2117 880.3625 904.2101 930.7960 940.2940 959.6262 964.0733 974.1862 975.7124 980.6585 988.7918 996.1836 1009.2329 1015.2480 1022.8424 1030.3284 1040.7323 1049.3522 1053.2244 1066.7855 1074.2864 1080.1886 1093.5934 1100.3347 1117.2877 1126.7140 1135.3123 1159.9742 1180.1372 1194.2379 1202.9921 1215.1194 1230.1416 1245.9259 1251.0924 1253.3484 1254.5599 1266.3689 1274.9304 1282.3369 1283.7436 1285.0712 1288.5914 1291.9022 1297.3035 1298.7327 1309.3958 1314.8222 1319.9336 1333.7317 1340.8572 1341.7946 1348.9820 1359.6563 1433.0545 1443.6337 1451.8174 1454.9467 1456.2297 1457.5937 1459.4747 1461.4278 1465.7956 1477.3164 1652.9976 1658.8055 1670.8517 1679.5006 1684.4444 1688.4608 2940.0060 2952.7131 2954.2924 2954.7393 2958.6139 2967.6511 2974.4963 2981.3053 2995.7281 3016.3447 3018.8620 3024.5946 3030.9865 3031.9171 3035.1383 3036.2123 3060.7994 3061.1055 3061.6696 3068.0242 3069.7542 3073.0226 3079.3801 3080.0195 3081.5534 3083.6617 3085.1006 3088.6014 3186.6640 3502.3307 5.5579 4.8235 5.6562 5.8652 4.6938 4.3127 3.4956 4.4193 3.0717 3.4982 2.3451 3.1825 2.8101 2.0049 2.2097 2.0650 2.3882 2.5676 2.6771 2.7511 3.9612 3.3745 2.7235 2.3581 2.3332 3.8564 2.9898 1.9655 3.3474 2.2818 1.9634 2.7502 2.5721 2.2512 2.5754 2.5249 2.9828 2.3820 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