Gaussian 09 GINC-KIMIK2063 CBGUSER 000196119 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 415.1476609999998 0 1 AuxInfo=1/0/N:22,28,24,21,26,25,19,17,18,23,27,20,29,15,16,13,12,14,11,6,4,10,7,8,9,3,2,5,1/E:(23,24)/CRV:3.3,5.3,6.3,10.3,11.3,13.3,16.2,18.2,20.1,22.1,25.1,29.4/rA:48P4OOOOO1OOO1O1NNN2N2NNCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;;;;;s2;s3s17;s4s18;s2s11s19;s5s17;s21;s11s12;s11s13;s13s23;s3s6;s10s14s25;s15s26;s12s14s16;s17;s18;s19;s20;s21;s22;s22;s22;s4;s24;s12;s28;s28;s7;s8;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25834.inp" -scrdir="/scratch/" chk=000196119.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 000196119 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 31 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 22 23 24 25 26 28 28 5 7 8 9 17 20 18 26 19 38 21 26 43 44 27 20 23 24 23 29 40 24 25 27 29 28 45 46 29 47 48 18 21 30 19 31 20 32 33 22 34 35 36 37 25 39 27 28 41 42 1.6556 1.6408 1.6337 1.46 1.4521 1.4321 1.4516 1.3785 1.4189 0.9975 1.458 1.2081 0.9985 1.0082 1.2012 1.4768 1.4084 1.4408 1.3949 1.4423 1.0146 1.3349 1.3994 1.4486 1.3108 1.4835 1.0154 1.0176 1.4168 1.0136 1.0237 1.5436 1.5509 1.1186 1.5584 1.1132 1.5559 1.1119 1.119 1.515 1.1183 1.0976 1.1051 1.1004 1.4148 1.0835 1.4751 1.5154 1.1196 1.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 17 18 19 1 1 1 20 20 23 23 23 29 24 27 28 28 45 29 29 47 2 2 2 18 18 21 3 3 3 17 17 19 4 4 4 18 18 20 2 2 2 11 11 19 5 5 5 17 17 22 21 21 21 35 35 36 11 11 12 11 11 13 13 13 23 3 3 6 10 10 14 15 15 15 26 26 41 12 12 14 1 1 1 1 1 1 2 3 4 5 7 8 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 7 8 9 8 9 9 20 26 38 21 43 44 23 24 24 29 40 40 25 29 45 46 46 47 48 48 18 21 30 21 30 30 17 19 31 19 31 31 18 20 32 20 32 32 11 19 33 19 33 33 17 22 34 22 34 34 35 36 37 36 37 37 12 25 25 13 39 39 23 27 27 6 28 28 14 25 25 26 41 42 41 42 42 14 16 16 100.1515 99.5831 116.7283 95.9469 117.6496 122.4401 111.1957 119.1139 110.2093 118.0519 116.3292 120.3743 125.5889 127.3745 104.6167 114.3292 121.733 123.2613 106.6228 124.7036 110.5537 110.9365 108.2169 116.5681 113.4535 111.4935 106.6377 111.2799 102.4446 114.0246 111.679 110.1207 103.1592 114.1119 107.522 106.1091 114.071 111.714 113.8428 103.353 109.3574 104.6199 111.1167 114.3647 107.7235 107.3604 104.996 112.7491 110.8542 112.6681 104.5408 111.5613 107.7357 112.0571 108.5886 111.9915 111.618 112.366 111.8337 107.0955 106.3798 107.2006 129.665 107.2711 123.0626 111.9271 121.6397 126.4294 109.518 129.0041 121.4722 121.7842 108.2045 129.9964 119.7761 128.1403 112.0754 106.7131 109.3389 115.611 109.9072 108.3921 106.8256 124.2072 114.024 121.7137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 7 8 9 5 8 9 5 7 9 20 20 20 17 17 17 26 26 26 18 18 38 38 38 1 1 1 23 23 23 24 24 24 20 20 24 24 20 20 23 23 29 29 40 40 23 23 40 40 25 25 24 24 29 29 27 27 45 45 45 46 46 46 47 47 48 48 2 2 2 21 21 21 30 30 30 2 2 2 18 18 18 30 30 30 3 3 3 17 17 17 31 31 31 4 4 4 18 18 18 32 32 32 5 5 5 17 17 17 34 34 34 11 11 12 12 13 13 23 23 3 3 3 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 5 5 5 7 7 7 8 8 8 17 17 17 20 20 20 18 18 18 26 26 19 19 19 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 29 29 29 29 24 24 25 25 27 27 29 29 28 28 28 28 28 28 29 29 29 29 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28 28 28 21 21 21 43 43 43 44 44 44 18 21 30 11 19 33 17 19 31 6 28 18 20 32 17 22 34 2 19 33 2 19 33 12 25 12 25 13 39 13 39 11 25 11 25 14 16 14 16 11 39 23 27 10 25 12 16 26 41 42 26 41 42 12 14 12 14 3 19 31 3 19 31 3 19 31 5 22 34 5 22 34 5 22 34 4 20 32 4 20 32 4 20 32 2 11 33 2 11 33 2 11 33 35 36 37 35 36 37 35 36 37 13 27 13 27 10 14 10 14 15 41 42 15 41 42 110.9483 -151.1789 -17.2226 94.301 -6.5755 -138.1368 83.3805 -175.2405 -46.9935 -19.893 105.0246 -137.3297 -100.737 20.9483 141.0652 179.5674 64.9328 -59.5646 -4.3526 174.3765 -77.559 169.5782 47.3831 -171.8094 66.8825 -56.4238 -67.5862 174.1401 46.7718 91.988 -26.2857 -153.654 -14.9921 165.4188 -178.3367 2.0743 -164.9015 15.7659 -1.957 178.7103 -176.3012 3.2306 -5.4379 174.0939 -4.3068 173.0272 -175.0122 2.3218 0.9907 -179.7155 0.3837 -178.7375 178.5989 -2.357 4.1238 -173.0135 -168.1489 -49.3226 71.2365 71.79 -169.3837 -48.8246 48.5538 -134.038 -179.8789 -2.4707 -109.7733 10.5053 133.9262 127.0031 -112.7184 10.7026 1.3775 121.656 -114.923 -92.6769 28.3029 152.5352 27.9882 148.968 -86.7997 154.4319 -84.5884 39.6439 2.194 114.2944 -121.8032 -110.6905 1.4098 125.3122 124.4214 -123.4783 0.4241 106.3484 -135.1654 -8.762 -13.0763 105.4099 -128.1867 -134.8698 -16.3836 110.0197 165.5205 -74.1486 46.4716 48.6878 169.0187 -70.3611 -73.6269 46.704 167.3242 -1.6058 177.5936 178.7717 -2.029 -0.7418 -179.6869 -179.7707 1.2843 133.078 14.6228 -101.7903 -48.3321 -166.7873 76.7996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 19229 LenP2D= 58295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.23D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00272 0.00292 0.00382 0.00520 0.00537 0.00578 0.00804 0.01131 0.01164 0.01261 0.01335 0.01429 0.01503 0.01593 0.01625 0.01667 0.01709 0.01798 0.01976 0.02191 0.02326 0.02518 0.02744 0.03108 0.03391 0.03761 0.03973 0.04148 0.04418 0.04672 0.04992 0.05073 0.05262 0.05413 0.05585 0.05697 0.05783 0.05808 0.05997 0.06215 0.06854 0.07295 0.07579 0.07858 0.08274 0.08985 0.09316 0.09628 0.10888 0.11488 0.12959 0.13248 0.14369 0.14839 0.15099 0.15278 0.15541 0.15830 0.15938 0.15992 0.16005 0.16029 0.16084 0.16550 0.16679 0.16949 0.18386 0.18776 0.19799 0.20016 0.20532 0.21777 0.22944 0.23250 0.23732 0.24396 0.24590 0.24763 0.25018 0.25139 0.25285 0.25557 0.25888 0.26512 0.27726 0.28112 0.29912 0.30679 0.30995 0.31142 0.31631 0.31702 0.31718 0.31790 0.32062 0.32322 0.32606 0.33154 0.33668 0.33746 0.33928 0.34050 0.34783 0.35118 0.35458 0.35838 0.36191 0.37130 0.37550 0.37785 0.38609 0.40062 0.41704 0.41813 0.42297 0.42539 0.43204 0.43755 0.44240 0.44689 0.44907 0.45197 0.45394 0.45411 0.46017 0.47835 0.48156 0.48754 0.53916 0.55742 0.60436 0.66795 0.96193 1.01942 1.12833 3.42357 9.29546 RFO step: Lambda=-3.49611149D-07. 1 2 0.00080907 0.00000038 0.00000036 0.00000027 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 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 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 D119 D120 D121 D122 D123 D124 D125 3.29782 3.33753 3.12706 2.99278 2.83293 2.76523 2.81850 2.62262 2.74532 1.87666 2.80560 2.37624 1.87224 2.11858 2.37796 2.80568 2.63727 2.63983 2.61611 2.68509 1.93369 2.54313 2.66337 2.71224 2.49935 2.75394 1.92638 1.93079 2.61115 1.92194 1.92340 2.92546 2.92121 2.08726 2.97482 2.08910 2.91514 2.08634 2.08230 2.89267 2.09943 2.08987 2.08291 2.08372 2.63691 2.05101 2.79082 2.86839 2.08936 2.11884 1.65817 1.79228 2.03757 1.85683 1.96558 2.09515 1.90384 2.06433 1.87773 2.12118 1.98752 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-2.75647 -0.01265 3.13929 2.78917 -0.34207 -0.01854 -3.05540 0.03615 3.12026 -3.07140 0.07905 -0.05540 3.07539 3.10040 -1.08945 1.02068 0.67430 2.76764 -1.40542 -0.27481 2.87662 3.10146 -0.03030 -2.19111 -0.05123 2.05620 1.92036 -2.22294 -0.11552 -0.21042 1.92947 -2.24629 -1.12974 0.97587 3.09823 0.97890 3.08451 -1.07631 3.12254 -1.05503 1.06733 0.38869 2.37131 -1.79486 -1.64519 0.33742 2.45444 2.50654 -1.79403 0.32299 1.58404 -2.59996 -0.43603 -0.51280 1.58638 -2.53287 -2.58937 -0.49019 1.67374 3.11268 -1.07837 1.01433 1.01255 3.10469 -1.08580 -1.07892 1.01322 3.10592 -0.04055 -3.13165 3.06953 -0.02156 0.03116 -3.11958 3.10903 -0.04171 2.80634 0.68150 -1.29120 -0.35403 -2.47888 1.83161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000048 0.003590 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569581e-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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 22 23 24 25 26 28 28 5 7 8 9 17 20 18 26 19 38 21 26 43 44 27 20 23 24 23 29 40 24 25 27 29 28 45 46 29 47 48 18 21 30 19 31 20 32 33 22 34 35 36 37 25 39 27 28 41 42 1.7451 1.7661 1.6548 1.5837 1.4991 1.4633 1.4915 1.3878 1.4528 0.9931 1.4847 1.2574 0.9907 1.1211 1.2584 1.4847 1.3956 1.3969 1.3844 1.4209 1.0233 1.3458 1.4094 1.4353 1.3226 1.4573 1.0194 1.0217 1.3818 1.017 1.0178 1.5481 1.5458 1.1045 1.5742 1.1055 1.5426 1.104 1.1019 1.5307 1.111 1.1059 1.1022 1.1027 1.3954 1.0853 1.4768 1.5179 1.1056 1.1212 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 7 7 8 17 18 19 1 1 1 20 20 23 23 23 29 24 27 28 28 45 29 29 47 2 2 2 18 18 21 3 3 3 17 17 19 4 4 4 18 18 20 2 2 2 11 11 19 5 5 5 17 17 22 21 21 21 35 35 36 11 11 12 11 11 13 13 13 23 3 3 6 10 10 14 15 15 15 26 26 41 12 12 14 1 1 1 1 1 1 2 3 4 5 7 8 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 7 8 9 8 9 9 20 26 38 21 43 44 23 24 24 29 40 40 25 29 45 46 46 47 48 48 18 21 30 21 30 30 17 19 31 19 31 31 18 20 32 20 32 32 11 19 33 19 33 33 17 22 34 22 34 34 35 36 37 36 37 37 12 25 25 13 39 39 23 27 27 6 28 28 14 25 25 26 41 42 41 42 42 14 16 16 95.0059 102.6902 116.7443 106.3885 112.6195 120.0432 109.0818 118.2777 107.5858 121.5346 113.8764 119.1678 122.3451 128.7998 105.5939 114.755 120.5105 121.75 106.5535 123.0929 116.1142 115.2067 115.2088 123.0887 115.9513 119.5989 105.9349 112.5514 105.5048 114.1757 109.8303 108.4806 105.5752 114.9018 107.3167 106.5562 112.3345 110.176 114.4177 105.2402 110.4555 102.9232 110.1191 113.4826 108.972 106.5881 106.8936 114.008 109.6839 110.4027 108.0696 108.6302 109.4809 113.6516 106.8975 110.0348 110.75 109.8542 110.2305 108.5273 108.6135 108.816 128.3946 108.2572 123.3191 111.5704 124.006 124.1316 107.9746 131.0621 120.8847 123.5761 111.289 125.1256 122.0264 124.8972 113.0743 110.0203 111.2432 115.5843 108.2443 105.3652 105.9807 124.7031 115.2937 120.0005 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0005|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 7 8 9 5 8 9 5 7 9 20 20 20 17 17 17 26 26 26 18 18 38 38 38 1 1 1 23 23 23 24 24 24 20 20 24 24 20 20 23 23 29 29 40 40 23 23 40 40 25 25 24 24 29 29 27 27 45 45 45 46 46 46 47 47 48 48 2 2 2 21 21 21 30 30 30 2 2 2 18 18 18 30 30 30 3 3 3 17 17 17 31 31 31 4 4 4 18 18 18 32 32 32 5 5 5 17 17 17 34 34 34 11 11 12 12 13 13 23 23 3 3 3 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 5 5 5 7 7 7 8 8 8 17 17 17 20 20 20 18 18 18 26 26 19 19 19 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 29 29 29 29 24 24 25 25 27 27 29 29 28 28 28 28 28 28 29 29 29 29 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28 28 21 21 21 43 43 43 44 44 44 18 21 30 11 19 33 17 19 31 6 28 18 20 32 17 22 34 2 19 33 2 19 33 12 25 12 25 13 39 13 39 11 25 11 25 14 16 14 16 11 39 23 27 10 25 12 16 26 41 42 26 41 42 12 14 12 14 3 19 31 3 19 31 3 19 31 5 22 34 5 22 34 5 22 34 4 20 32 4 20 32 4 20 32 2 11 33 2 11 33 2 11 33 35 36 37 35 36 37 35 36 37 13 27 13 27 10 14 10 14 15 41 42 15 41 81.5895 -170.3485 -36.8657 -169.2438 85.9458 -47.5169 -26.1459 73.0295 -157.6829 -16.0628 109.3687 -132.5068 -94.3368 29.1212 147.1964 173.104 56.0045 -66.8869 -10.7813 168.158 -79.1947 168.5798 45.7318 -127.0097 109.2581 -10.9236 -50.7367 -169.6574 65.9646 105.8177 -13.1029 -137.4809 -15.204 162.8574 -176.4243 1.6372 -159.9235 14.0846 -0.349 173.6592 -179.3493 2.854 19.8601 -157.9366 -0.7216 179.8837 159.8062 -19.5884 -1.0577 -175.0569 2.0608 178.7795 -175.999 4.5036 -3.1612 176.2068 177.7081 -62.3486 58.5565 38.6826 158.6259 -80.469 -15.6983 164.8764 177.7031 -1.7222 -125.5244 -2.9165 117.8232 110.0489 -127.3433 -6.6035 -12.0407 110.5672 -128.6931 -64.7134 55.9329 177.5288 56.1019 176.7482 -61.6559 178.9286 -60.4251 61.1708 22.2605 135.8612 -102.8434 -94.2802 19.3205 140.6159 143.6059 -102.7934 18.5019 90.7603 -148.9729 -24.981 -29.3789 90.8879 -145.1202 -148.3564 -28.0897 95.9022 178.343 -61.7842 58.1187 58.0125 177.8853 -62.2119 -61.8197 58.0531 177.956 -2.3106 -179.4281 175.8712 -1.2463 1.7913 -178.7282 178.154 -2.3656 160.7736 39.0276 -74.0024 -20.3069 -142.0529 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 415.1476609999998 AuxInfo=1/0/N:22,28,24,21,26,25,19,17,18,23,27,20,29,15,16,13,12,14,11,6,4,10,7,8,9,3,2,5,1/E:(23,24)/CRV:3.3,5.3,6.3,10.3,11.3,13.3,16.2,18.2,20.1,22.1,25.1,29.4/rA:48P4OOOOO1OOO1O1NNN2N2NNCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;;;;;s2;s3s17;s4s18;s2s11s19;s5s17;s21;s11s12;s11s13;s13s23;s3s6;s10s14s25;s15s26;s12s14s16;s17;s18;s19;s20;s21;s22;s22;s22;s4;s24;s12;s28;s28;s7;s8;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714522 0.000000 5.369904 3.241548 0.000000 6.294879 3.190159 2.725540 0.000000 1.655574 3.158117 3.895188 4.722746 0.000000 6.212004 4.889667 2.261475 2.801887 4.943394 0.000000 1.640837 5.623112 5.308710 6.562735 2.528013 5.759435 0.000000 1.633671 5.284775 6.124325 6.422241 2.512038 6.528894 2.432422 0.000000 1.460031 5.248310 6.244467 7.356715 2.654604 7.403684 2.654716 2.712841 0.000000 6.187437 6.415105 9.124100 8.175000 6.167074 9.909626 7.653243 5.409080 6.278179 0.000000 4.532283 2.349375 4.679188 3.528889 3.295618 5.466444 5.586910 4.326458 5.328074 4.682773 0.000000 6.377396 3.460652 6.526152 5.247960 5.316771 7.646617 7.714607 6.258851 6.720152 4.145587 2.537239 0.000000 3.874068 4.260247 6.346928 5.535248 3.497648 6.904016 5.113160 3.032470 4.579326 3.101056 2.300943 3.630039 0.000000 6.938170 5.503730 8.575035 7.420652 6.406844 9.610222 8.452390 6.529029 7.026770 2.295535 4.151333 2.433947 3.783668 0.000000 8.613043 6.302772 3.450355 4.279874 7.235817 2.918459 8.196208 9.205728 9.580831 12.190220 7.538379 9.221589 9.366190 11.475286 0.000000 8.448409 5.621059 8.751807 7.415458 7.553282 9.953289 9.902981 8.304133 8.544650 4.674599 4.918222 2.398196 5.552917 2.382798 11.285550 0.000000 3.952933 1.452118 2.347346 3.434899 2.380384 4.209615 4.578997 4.831411 4.543059 7.170261 3.211491 4.790493 4.711635 6.610945 5.735098 6.979051 0.000000 4.202501 2.403105 1.451589 2.495907 2.635201 2.733180 4.387713 4.798895 5.180926 7.741343 3.401782 5.486987 4.909778 7.361365 4.718882 7.814685 1.543602 0.000000 4.899407 2.408648 2.526629 1.418932 3.343718 2.988844 5.276685 5.031841 5.978643 7.138144 2.525657 4.674402 4.339184 6.639123 5.078530 7.014074 2.479135 1.558368 0.000000 4.995855 1.432110 3.483665 2.335387 3.449136 4.485197 5.813256 5.141870 5.814223 6.092476 1.476802 3.174671 3.709253 5.272474 6.217487 5.499060 2.379781 2.464433 1.555925 0.000000 2.671481 2.479613 3.562570 4.767698 1.457960 5.213880 3.559398 3.835497 3.022913 6.614200 3.574896 5.115392 4.302838 6.435981 7.007033 7.223051 1.550869 2.595606 3.561560 3.359536 0.000000 3.210269 2.731737 4.839789 5.645300 2.458501 6.574742 4.525984 4.226766 3.022753 5.759073 3.631209 4.445158 4.103563 5.450951 8.255074 6.259268 2.542633 3.860647 4.476380 3.743780 1.514975 0.000000 5.198046 3.073657 5.908197 4.732844 4.205488 6.849723 6.493322 4.930799 5.709707 3.655692 1.408425 1.394934 2.298486 2.761659 8.780232 3.644604 4.164669 4.679887 3.878089 2.566230 4.314389 3.854037 0.000000 3.600316 3.324070 5.082109 4.261832 2.740503 5.584879 4.619470 3.030603 4.566642 4.347445 1.440762 3.630118 1.334948 4.559404 8.036718 5.881443 3.678700 3.653637 3.023954 2.615317 3.568232 3.768919 2.254684 0.000000 4.858698 4.148887 6.791529 5.780701 4.301472 7.592085 6.243926 4.287905 5.301628 2.409868 2.273427 2.469980 1.399441 2.424980 9.792470 4.176939 4.964840 5.433413 4.750057 3.692263 4.708919 4.146645 1.414786 2.193030 0.000000 6.221226 4.458923 1.378531 2.904893 4.860017 1.208102 5.870364 6.809506 7.243760 10.073999 5.552429 7.536710 7.164256 9.604698 2.406304 9.785804 3.667338 2.440222 3.103840 4.387017 4.792875 6.137953 6.869696 5.848419 7.722689 0.000000 5.894273 5.368176 8.195348 7.160583 5.570457 9.062787 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2.733854 3.834941 5.208242 6.182101 7.040222 2.670630 5.027210 4.041621 6.803618 5.455661 7.383854 3.375080 2.211939 1.104043 2.226185 4.330951 5.612322 4.065613 2.700053 4.715227 3.331802 6.188322 4.846337 6.341250 4.152655 2.358949 0.000000 5.891756 2.071851 4.377186 2.395163 4.399642 4.943539 5.683889 6.180104 7.185142 6.520290 2.126183 3.058934 4.381346 5.366022 7.176695 5.160328 3.286212 3.348699 2.186110 1.101907 4.417132 5.025035 2.871099 3.374330 4.153318 5.075671 5.357104 6.422984 4.466179 3.854157 4.070130 2.812179 0.000000 2.812702 3.458193 3.321017 5.237357 2.130399 5.213089 3.133021 4.340376 2.929490 6.999789 4.551878 5.646057 5.092979 6.826022 6.658562 7.363781 2.149935 2.821851 4.224611 4.299743 1.110970 2.177758 5.060749 4.578936 5.397857 4.515082 6.344001 5.260048 6.511404 2.465126 2.660546 4.772119 5.298961 0.000000 4.681316 3.355988 4.765251 5.989651 3.420860 6.943801 5.464582 5.843231 4.705575 7.151245 5.132098 5.061458 6.052828 6.269791 8.210021 6.111267 2.826377 4.291087 5.286777 4.733068 2.183053 1.105910 5.124792 5.712248 5.736155 6.146129 6.325500 6.806915 5.694282 2.613975 4.649395 6.137426 5.408178 2.538494 0.000000 3.565731 4.051063 5.538307 6.789505 2.708559 7.466783 4.827103 4.562788 3.407631 5.977418 5.036849 5.016363 5.250224 5.578875 9.044594 6.022813 3.520023 4.761819 5.760588 5.147195 2.168898 1.102230 4.836210 5.264654 5.003981 6.839583 5.395384 7.639384 5.382972 3.801083 4.732367 6.371690 5.979384 2.498689 1.792378 0.000000 4.189084 2.721027 5.231774 5.749139 2.684528 7.078383 5.203509 4.901604 4.641901 5.475752 3.892687 3.430593 4.666860 4.478616 8.860972 4.511335 2.849816 4.269512 4.855996 3.890309 2.174016 1.102659 3.544708 4.541790 4.103473 6.562604 4.582949 7.543535 3.951733 3.210650 4.550579 5.586789 4.528230 3.094265 1.793695 1.792975 0.000000 6.589228 3.959126 2.827505 0.993087 5.597672 2.171131 5.518800 7.290536 7.724950 9.047470 4.397758 6.252978 6.198615 8.410986 4.094846 8.441361 3.952611 2.866906 1.992116 3.245303 5.346960 6.510057 5.680955 4.858307 6.639084 2.568825 8.062475 3.774506 7.668352 4.169896 3.565790 2.274414 3.331664 5.645436 6.672278 7.444752 6.556756 0.000000 3.354134 3.874789 4.481834 4.147011 3.002541 4.384848 2.764447 3.228366 4.910016 5.273045 2.196666 4.588122 2.151317 5.644109 7.106242 6.870078 3.857409 3.145832 2.788687 2.956140 4.037103 5.238055 3.268126 1.085348 3.256197 4.867706 4.675900 6.326870 5.596188 4.916363 2.629114 2.181955 3.794754 4.535260 6.081910 5.687283 5.170933 4.442216 0.000000 5.966141 2.594174 6.049555 4.900005 4.334791 7.213231 6.526596 6.053856 7.043942 5.151688 2.799332 1.023264 4.343654 3.327476 9.366476 2.602040 3.983846 4.880685 4.367502 2.836868 4.398678 4.188332 2.098094 4.071410 3.342614 7.106063 3.900541 8.363511 2.143866 4.509286 5.429727 4.999737 2.669829 5.497642 4.652081 4.965648 3.227186 5.871009 4.968232 0.000000 7.225912 5.679555 2.504422 4.415679 6.582957 3.249448 6.143773 8.578063 7.612165 11.287224 7.109960 8.735040 8.571980 10.763860 2.124581 10.721828 4.687003 3.990448 4.786297 5.947934 5.669067 6.725310 8.244840 7.387067 9.078246 2.139448 10.401257 1.105642 10.047331 4.170401 4.482717 5.305575 6.416423 5.252625 6.426600 7.480928 7.326719 4.016541 6.849769 8.207334 0.000000 6.483796 6.186688 2.729033 5.115357 6.272930 3.040231 5.207554 7.853966 6.748242 11.048493 7.220206 9.120143 8.256428 10.898641 2.189115 11.223744 4.964197 4.029664 5.057385 6.340720 5.590103 6.835223 8.400231 7.160058 8.988893 2.112601 10.319971 1.121243 10.377866 4.726506 4.063934 5.301652 7.025375 4.951158 6.724270 7.397721 7.565763 4.636442 6.452641 8.767544 1.778268 0.000000 2.348906 5.731698 4.637109 6.161477 3.509629 4.825199 0.990746 3.174257 2.979369 7.089920 5.203965 7.246571 4.613944 7.959038 6.724930 9.320908 4.739991 4.014603 4.901135 5.550221 4.208182 5.537253 6.045919 4.221455 5.766193 4.886894 6.863784 5.790747 8.087234 5.503485 2.915945 4.547744 6.609044 3.818188 6.250966 5.546975 6.101819 6.146711 3.500373 7.512754 6.468158 5.291837 0.000000 2.409032 4.970522 6.251023 6.437868 2.746709 6.709084 3.185619 1.121106 3.779579 3.355992 3.373596 4.667875 1.428776 4.562628 9.243384 6.418265 4.912812 4.877963 5.008498 4.608171 4.230931 4.939501 3.423965 2.285977 2.461078 6.931254 3.265117 8.252405 5.067086 5.981765 4.214398 4.710916 5.475520 4.734159 6.013586 4.898827 4.826317 6.884604 2.626057 5.362202 8.687542 8.122806 3.773056 0.000000 8.820389 7.798063 4.470294 5.826992 8.479168 3.801689 7.397855 10.044979 9.248022 13.019877 8.782347 10.714000 10.074185 12.719056 1.019394 12.844308 6.872861 5.810770 6.314424 7.723606 7.820618 9.038565 10.063868 8.839781 10.798356 3.371111 12.208119 2.114412 12.072883 6.549800 6.050514 6.470584 8.129618 7.344225 8.850000 9.733733 9.636258 5.063773 8.084860 10.270802 2.518885 2.570587 7.464888 10.156833 0.000000 7.952473 7.116435 3.938445 4.879449 7.671924 2.462376 6.393382 8.984591 8.609942 11.903251 7.679047 9.811889 8.856933 11.742826 1.021730 12.056623 6.306851 4.989562 5.250597 6.760680 7.281526 8.643084 9.029212 7.607473 9.682714 2.578463 11.133021 2.106179 11.177635 6.252422 5.106289 5.172144 7.182053 6.931556 8.656307 9.344487 9.140721 4.003016 6.773557 9.486297 2.991478 2.686301 6.463793 8.999586 1.723462 0.000000 7.926506 4.981109 8.455061 7.211642 6.410561 9.662163 8.761399 7.778204 8.857375 5.614505 5.049747 2.596375 6.065126 3.267060 11.754500 1.017049 6.308598 7.331960 6.809815 5.276514 6.498691 5.852399 3.960823 6.172911 4.747590 9.542202 4.529320 10.751811 2.116147 6.692733 7.856772 7.394373 4.917754 7.588453 6.207641 6.405083 4.759851 8.193126 7.179198 2.469706 10.507128 11.162339 9.730422 7.058965 12.636335 11.906799 0.000000 7.972537 6.019190 9.466340 8.479779 6.694706 10.689281 9.070638 7.582142 8.797433 4.740503 5.723167 3.280712 6.092385 2.499292 12.911553 1.017822 7.179216 8.228569 7.841397 6.310269 7.013759 6.239622 4.400242 6.566601 4.685330 10.590706 3.931898 11.837866 2.043553 7.680091 8.560957 8.305751 6.160491 8.074046 6.750993 6.510704 5.155082 9.438801 7.637440 3.603061 11.664520 12.124234 9.986193 6.907074 13.808271 13.020051 1.758678 0.000000 0.2550810 0.1074879 0.0908322 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= 307 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 19535 LenP2D= 59270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.29D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 306 308 308 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1850.77801964330 -1849.76846685252 1.009552790782 -1850.96097744443 -1.192510591918 -1851.26625089060 -0.305273446162 -1851.55063762830 -0.284386737707 -1851.58903322688 -0.038395598576 -1851.60034429961 -0.011311072730 -1851.60266442973 -0.002320130122 -1851.60279008753 -0.000125657797 -1851.60282901376 -0.000038926229 -1851.60283495232 -0.000005938564 -1851.60296832849 -0.000133376166 -1851.60297165696 -0.000003328473 -1851.60296953487 0.000002122088 -1851.60297295841 -0.000003423535 -1851.60297303870 -0.000000080293 -1851.60297304172 -0.000000003019 -1851.60297304211 -0.000000000397 -1851.60297304229 -0.000000000175 -1851.60297304221 0.000000000075 -1851.60297304 20 1.845523410167e+03 -1.097050822340e+04 3.962806447403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. 2.00650440e+00 4.18840374e+00 -9.98687283e-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 15 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001699711 0.051847745 0.084656741 -0.007217122 0.009030210 -0.013961578 0.003523174 0.009557939 -0.015792242 0.000088095 0.027426994 0.009136564 -0.009351789 0.021397890 -0.004567298 -0.006330432 -0.001461453 0.071187220 0.038035652 0.000663104 0.026348299 -0.037215813 -0.021484817 0.029679569 0.003605170 -0.082302886 -0.110025291 -0.013468763 -0.078326352 0.028489382 -0.008513416 -0.014789701 0.007400100 -0.003797801 -0.016039513 0.008487331 0.010111001 -0.003576047 0.004676659 -0.006554217 0.005754592 -0.003014614 0.007021906 -0.005212550 -0.003389599 0.007080447 -0.012968166 0.001903599 0.011585250 -0.004209265 -0.014459772 0.008888779 -0.014695060 -0.001982099 -0.010718753 -0.004294681 0.005207106 -0.010953760 -0.007114558 0.004140923 0.007751412 0.017559103 -0.010247617 -0.006632585 -0.013284094 -0.013037619 0.001958349 -0.002340932 0.002232307 -0.011142774 0.014360893 -0.004450449 -0.002349390 0.006895159 -0.004817825 0.012617860 0.001318105 -0.066281796 0.015022369 0.074004476 -0.026919719 -0.003171386 0.008444170 -0.004370020 0.003625502 0.013119267 -0.001892106 0.003750445 -0.007499272 0.009768109 -0.007392692 0.002507135 -0.004413698 0.000044580 -0.003204677 -0.006489002 0.005815213 -0.006612622 0.010352215 -0.005613121 0.001530771 -0.000605452 0.001063723 0.004545909 -0.002953754 0.002461612 0.002364557 0.002544380 -0.000278607 0.002371146 0.002220396 -0.002320254 -0.001507811 -0.004689281 -0.001915427 -0.001631170 0.000714136 -0.002397018 0.005367109 -0.002771418 -0.000310977 -0.002307897 0.012422917 0.000976575 -0.000361134 0.001324696 0.001510929 -0.001622534 -0.010369791 0.005858022 0.008447872 0.003759604 0.000897820 0.010316393 -0.007920474 -0.001468526 -0.000626790 0.011902302 0.004246334 0.010806085 -0.005062853 -0.000125305 -0.002162641 0.005930813 0.110025291 0.021132891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1851.67247677869 -1851.67250768396 -0.000030905273 -1851.67250482975 0.000002854210 -1851.67250831059 -0.000003480832 -1851.67250834924 -0.000000038651 -1851.67250838292 -0.000000033687 -1851.67250838633 -0.000000003403 -1851.67250838644 -0.000000000116 -1851.67250838643 0.000000000014 -1851.67250839 9 1.844090930550e+03 -1.105925926133e+04 4.008104586530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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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5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74226 1.22731 0.95392 1.02769 1.04722 0.20833 1.83036 1.82803 1.82979 0.16508 0.16594 0.16535 0.56417 0.53439 0.55680 0.22608 0.27741 0.26611 1.13241 0.85931 0.94631 0.91947 1.03095 1.32590 1.04613 0.27358 0.46216 0.26733 1.13240 0.85923 0.95155 0.90281 1.10556 1.13636 1.17599 0.30907 0.32575 0.35511 1.13232 0.85943 0.94373 0.92472 1.22372 0.96327 1.25883 0.43301 0.25716 0.43879 1.13241 0.85942 0.93027 0.96828 1.15928 1.12459 1.12287 0.47202 0.41981 0.39770 1.13252 0.85918 0.97123 0.87213 1.19841 1.11905 1.06429 0.39786 0.41462 0.24751 1.13238 0.85953 0.93353 0.95146 1.12365 1.13378 1.17425 0.40823 0.52626 0.48211 1.13239 0.85941 0.93765 0.96417 1.08233 1.17539 1.16660 0.37744 0.50402 0.48347 1.13275 0.85901 0.96958 1.00427 1.08578 1.13201 1.08959 0.44028 0.44697 0.44275 1.13255 0.85912 0.97881 0.86228 1.18539 1.05143 1.12753 0.40556 0.22910 0.37151 1.15922 0.83089 0.83058 0.72286 1.03298 1.02022 1.03428 0.19269 0.11400 0.21983 1.15906 0.83120 0.82129 0.73277 1.05886 1.04048 1.04365 0.25667 0.25050 0.24428 1.15961 0.83049 0.85684 0.84488 0.94195 1.03765 0.99072 0.20243 0.14437 0.26669 1.15966 0.83045 0.87870 0.71558 1.03068 0.98177 0.94527 0.29217 0.04391 0.16796 1.15918 0.83140 0.82217 0.74601 1.09578 1.06663 0.94797 0.38014 0.36241 0.19050 1.15905 0.83137 0.81966 0.73248 1.07602 1.00033 1.08077 0.36482 0.19425 0.35933 1.17448 0.81387 0.74712 0.59486 0.69001 0.92460 0.92567 0.03105 0.08160 0.11830 1.17444 0.81382 0.74136 0.62487 0.79121 0.85264 0.90639 0.06253 0.10401 0.06772 1.17441 0.81402 0.73995 0.61244 0.85877 0.74097 0.95829 0.08217 -0.02170 0.21643 1.17449 0.81390 0.75120 0.60577 0.94397 0.84290 0.73692 0.15955 0.09959 0.03738 1.17450 0.81403 0.74861 0.54334 0.93583 0.81120 0.78250 0.13895 0.01715 0.00466 1.17421 0.81429 0.72586 0.70031 0.92275 0.93306 0.86705 0.20004 0.21728 0.13716 1.17422 0.81412 0.76534 0.18930 0.83711 0.91030 0.85902 -0.00198 -0.02674 0.03151 1.17436 0.81412 0.77521 0.43600 0.90340 0.81830 0.84850 0.13195 0.08840 0.16416 1.17425 0.81401 0.75249 0.42830 0.86872 0.90142 0.85038 0.12143 0.03173 0.09697 1.17468 0.81395 0.81618 0.22288 0.84917 0.76098 0.81501 0.09003 0.09495 0.07548 1.17449 0.81403 0.78856 0.25025 0.82022 0.87371 0.80978 0.20857 0.08279 0.15363 1.17426 0.81427 0.73130 0.65454 0.87506 0.87201 0.91087 0.15827 0.12143 0.14141 1.17444 0.81438 0.78309 0.17853 0.81783 0.86896 0.84028 0.12887 0.16264 0.07925 0.51093 0.22247 0.50245 0.11789 0.51486 0.22760 0.51064 0.18756 0.51163 0.24281 0.50785 0.28570 0.50683 0.23797 0.50782 0.25887 0.47475 0.14465 0.50880 0.18786 0.48411 0.16392 0.50767 0.23823 0.50454 0.27008 0.46866 0.13639 0.40209 0.16231 0.49986 0.20470 0.49288 0.20096 0.49226 0.19273 0.48259 0.15925 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 P O O O O O O O O O N N N N N N 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 1.383760 -0.263554 -0.253828 -0.434965 -0.586640 -0.276813 -0.725177 -0.682879 -0.602987 -0.203277 -0.157550 -0.438760 -0.275632 -0.046166 -0.602187 -0.618092 -0.101575 -0.138990 -0.175748 -0.165666 0.029248 -0.692026 0.447800 -0.154399 -0.039708 0.286694 0.023975 -0.453432 0.151733 0.266607 0.379660 0.257534 0.301800 0.245558 0.206447 0.255205 0.233311 0.380604 0.303335 0.351970 0.254095 0.225375 0.394950 0.435603 0.295438 0.306169 0.315012 0.358165 0.00000 8.50461351e-01 4.72682009e+00 -1.22247802e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1617 12.0144 -3.1072 12.5965 -144.0826 -230.8149 -163.4787 -4.7955 23.5709 2.1845 35.3762 -51.3562 15.9800 -4.7955 23.5709 2.1845 -41.1584 283.5487 -23.9834 53.8668 239.0417 -56.2154 -68.7526 35.0111 -6.9460 -29.4414 -6161.3601 -7086.6029 -1692.9217 -1132.4124 236.0455 -1664.0509 -124.9218 -367.9065 -192.3000 -2311.3460 -1255.6309 -1298.5845 -55.4543 -20.5754 -529.8303 0 -1851.6725084 8.227E-9 3.687E-5 26.3013147,-38.1820669,11.8807522,-3.5653445,17.5244123,1.624112 C01 [X(C13H19N6O9P1)] 0.8504614 4.7268201 -1.222478 @ -0.000049607 -0.000130821 -0.000045105 0.000037580 0.000009516 0.000043534 0.000026415 0.000018150 -0.000014722 0.000010290 -0.000039021 0.000022926 0.000114588 0.000021758 0.000065577 -0.000003854 -0.000001726 -0.000009009 0.000050863 0.000036460 0.000038773 -0.000230509 0.000108656 -0.000031536 0.000009447 0.000045528 0.000009384 0.000013527 -0.000031444 0.000007962 -0.000029375 0.000013407 -0.000000237 0.000035443 -0.000011445 0.000021724 0.000049218 -0.000063835 -0.000018335 -0.000013591 0.000004025 0.000018377 -0.000012237 0.000012501 -0.000004365 0.000010410 -0.000004434 0.000005033 -0.000033981 0.000029297 -0.000024800 -0.000030400 -0.000050697 0.000015729 -0.000009899 0.000032435 0.000009080 -0.000003940 0.000000166 -0.000060145 -0.000059359 -0.000022183 -0.000026408 -0.000021199 0.000001446 -0.000027643 0.000009986 0.000016946 -0.000011935 0.000005996 -0.000068893 0.000019123 -0.000022480 0.000004198 0.000016965 -0.000013957 0.000024384 0.000000447 0.000007759 0.000022896 -0.000011144 0.000015858 -0.000030108 0.000006666 0.000009604 -0.000009825 -0.000010955 -0.000003704 0.000001742 -0.000003360 0.000008788 0.000011521 0.000000004 -0.000002311 -0.000004375 -0.000004660 -0.000002283 0.000003377 0.000005250 0.000004809 0.000022763 -0.000002553 -0.000000092 -0.000000080 0.000000354 -0.000002368 0.000010431 -0.000004749 -0.000000645 0.000004765 0.000011464 -0.000014989 0.000006839 -0.000004779 0.000002098 0.000005711 -0.000007218 -0.000023468 -0.000011348 0.000004195 -0.000012455 0.000009836 -0.000008685 -0.000002395 0.000024600 -0.000012164 0.000009261 0.000008235 -0.000001999 0.000179122 -0.000024401 0.000000740 -0.000003790 -0.000002869 0.000002421 0.000000150 0.000004518 -0.000009557 -0.000012870 -0.000006827 0.000019627 0.000004545 -0.000001774 0.000010709 415.1476609999998 AuxInfo=1/0/N:22,28,24,21,26,25,19,17,18,23,27,20,29,15,16,13,12,14,11,6,4,10,7,8,9,3,2,5,1/E:(23,24)/CRV:3.3,5.3,6.3,10.3,11.3,13.3,16.2,18.2,20.1,22.1,25.1,29.4/rA:48P4OOOOO1OOO1O1NNN2N2NNCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;;;;;s2;s3s17;s4s18;s2s11s19;s5s17;s21;s11s12;s11s13;s13s23;s3s6;s10s14s25;s15s26;s12s14s16;s17;s18;s19;s20;s21;s22;s22;s22;s4;s24;s12;s28;s28;s7;s8;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000196119 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C13H19N6O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.1476609999998 0 1 AuxInfo=1/0/N:22,28,24,21,26,25,19,17,18,23,27,20,29,15,16,13,12,14,11,6,4,10,7,8,9,3,2,5,1/E:(23,24)/CRV:3.3,5.3,6.3,10.3,11.3,13.3,16.2,18.2,20.1,22.1,25.1,29.4/rA:48P4OOOOO1OOO1O1NNN2N2NNCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;;;;;s2;s3s17;s4s18;s2s11s19;s5s17;s21;s11s12;s11s13;s13s23;s3s6;s10s14s25;s15s26;s12s14s16;s17;s18;s19;s20;s21;s22;s22;s22;s4;s24;s12;s28;s28;s7;s8;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5638.inp" -scrdir="/scratch/" chk=000196119-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 000196119 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 31 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000089 0.068516 0.024977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.695634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3355.3912318329 336 784 336 113 113 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 48 48 48 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 0 415.1476609999998 AuxInfo=1/0/N:22,28,24,21,26,25,19,17,18,23,27,20,29,15,16,13,12,14,11,6,4,10,7,8,9,3,2,5,1/E:(23,24)/CRV:3.3,5.3,6.3,10.3,11.3,13.3,16.2,18.2,20.1,22.1,25.1,29.4/rA:48P4OOOOO1OOO1O1NNN2N2NNCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;;;;;s2;s3s17;s4s18;s2s11s19;s5s17;s21;s11s12;s11s13;s13s23;s3s6;s10s14s25;s15s26;s12s14s16;s17;s18;s19;s20;s21;s22;s22;s22;s4;s24;s12;s28;s28;s7;s8;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663181 0.000000 5.004651 3.481254 0.000000 6.241309 3.077301 2.850114 0.000000 1.745131 2.983711 4.191061 5.050144 0.000000 5.950808 4.948718 2.331848 2.884428 5.490179 0.000000 1.766144 4.765370 4.055529 5.412156 2.588945 4.488255 0.000000 1.654768 5.362346 6.238488 6.903744 2.655657 6.835195 2.739839 0.000000 1.583710 5.669751 5.689413 7.408185 2.835678 6.892568 2.789079 2.805439 0.000000 5.262694 6.288145 8.789156 8.352933 4.976197 9.484809 6.440849 4.042616 6.232942 0.000000 4.204157 2.399627 4.684141 3.668230 2.939603 5.231525 4.270632 4.165257 5.644387 4.687867 0.000000 5.617779 3.094530 6.436104 5.330109 4.141283 7.444326 6.284248 5.448285 6.772913 4.173494 2.502807 0.000000 3.398380 4.307555 6.084489 5.657964 3.004020 6.441898 3.868993 2.508728 4.885210 3.122873 2.268224 3.597390 0.000000 6.012792 5.215000 8.350316 7.554355 5.025382 9.315251 7.111304 5.319426 7.008464 2.357751 4.140008 2.430643 3.804029 0.000000 8.027332 6.921469 3.639317 4.873492 7.633553 2.792929 6.590382 9.189810 8.577030 12.073945 7.800377 9.778192 9.107294 11.777261 0.000000 7.407573 5.075339 8.541394 7.477421 6.015729 9.741063 8.378195 7.124830 8.316197 4.697412 4.860077 2.367673 5.509589 2.342238 11.945159 0.000000 3.908974 1.499121 2.420959 3.329825 2.453068 4.290875 3.844186 5.007324 4.697303 6.851078 3.195908 4.353534 4.646271 6.166613 6.050531 6.302202 0.000000 3.965009 2.432747 1.491488 2.545470 2.955445 2.811132 3.214759 5.000006 4.947961 7.325025 3.240663 5.124331 4.613335 6.942217 4.902580 7.320922 1.548089 0.000000 4.842135 2.410358 2.584548 1.452763 3.718141 2.879723 4.086268 5.451801 6.094201 7.128821 2.539242 4.588310 4.326653 6.590618 5.326939 6.883851 2.502715 1.574204 0.000000 4.817105 1.463299 3.674044 2.380844 3.356086 4.416814 4.610046 5.212357 6.106717 6.070040 1.484702 3.069984 3.686351 5.201663 6.762647 5.345509 2.413069 2.438034 1.542627 0.000000 2.821324 2.532682 3.479517 4.776849 1.484659 5.310838 3.347399 4.069304 3.346437 6.183800 3.632025 4.540026 4.353190 5.805046 7.051502 6.277515 1.545838 2.597366 3.709840 3.444814 0.000000 3.751122 3.031083 4.744235 5.812395 2.449364 6.728989 4.711859 4.789744 3.943948 6.113203 4.361351 4.399274 5.027736 5.424639 8.319958 5.611645 2.575139 3.964959 4.888164 4.242437 1.530737 0.000000 4.570559 2.927152 5.816637 4.866097 3.270696 6.594201 5.111928 4.281395 5.894542 3.668184 1.395583 1.384387 2.268768 2.758847 9.099417 3.604911 3.918236 4.381024 3.849516 2.523714 4.021294 4.287097 0.000000 3.440246 3.458753 4.928238 4.354647 2.745084 5.165994 3.386652 3.121580 5.003125 4.379075 1.396940 3.580994 1.345766 4.569569 7.856777 5.818844 3.764278 3.468845 3.018068 2.599033 3.859102 4.809243 2.224238 0.000000 4.166190 4.068152 6.584220 5.928529 3.335175 7.234594 4.934348 3.417707 5.492327 2.427121 2.261620 2.446606 1.409393 2.429504 9.832593 4.130331 4.748602 5.099443 4.737266 3.661635 4.467836 4.742546 1.395390 2.208678 0.000000 5.804276 4.631431 1.387829 3.060958 5.244311 1.257450 4.506366 6.935839 6.533662 9.667019 5.449600 7.446122 6.760070 9.368277 2.437697 9.646240 3.730118 2.472215 3.080146 4.483223 4.748619 6.090544 6.720067 5.527365 7.431949 0.000000 5.017403 5.179253 7.915642 7.307416 4.336895 8.692631 6.089230 4.078063 6.113478 1.258361 3.665218 2.916130 2.627154 1.435258 11.254982 3.684187 5.901835 6.450364 6.162364 4.978000 5.415479 5.334593 2.498756 3.661961 1.476836 8.837434 0.000000 6.852625 5.824279 2.399944 4.328331 6.404048 2.466078 5.567979 8.132537 7.316133 11.042650 6.905420 8.780695 8.191282 10.722026 1.457320 10.897009 4.795032 3.789540 4.545051 5.877553 5.706408 6.939562 8.129986 6.995952 8.851610 1.517887 10.224740 0.000000 6.221718 4.379694 7.729400 6.750281 4.921414 8.793823 7.163375 5.827139 7.248403 3.564190 3.712714 1.420888 4.134837 1.322601 11.143716 1.381760 5.526144 6.398872 5.964305 4.467576 5.423656 4.997337 2.362799 4.525859 2.749350 8.782282 2.425313 10.103039 0.000000 4.779673 2.086294 2.370938 3.596935 3.405743 4.551656 4.686957 6.006293 5.322396 7.812516 4.188819 5.057597 5.738124 6.958422 5.824715 6.801649 1.104532 2.185566 3.175129 3.193692 2.166115 2.813156 4.840330 4.853991 5.756127 3.740806 6.835309 4.520604 6.205438 0.000000 3.147832 3.187938 2.104340 3.401447 2.587568 2.935222 2.138670 4.203269 4.181811 7.018972 3.394280 5.485030 4.208584 6.998887 5.155175 7.712635 2.217983 1.105504 2.213759 3.052979 2.633639 4.147634 4.526634 3.166812 4.949110 2.781284 6.298779 4.066466 6.657636 2.990454 0.000000 4.813606 3.342380 3.192950 2.109621 4.006089 2.733853 3.834941 5.208243 6.182101 7.040223 2.670630 5.027210 4.041621 6.803619 5.455661 7.383854 3.375081 2.211939 1.104043 2.226185 4.330952 5.612322 4.065614 2.700054 4.715227 3.331801 6.188322 4.846336 6.341251 4.152655 2.358950 0.000000 5.891756 2.071851 4.377186 2.395164 4.399643 4.943539 5.683889 6.180104 7.185142 6.520290 2.126182 3.058934 4.381346 5.366022 7.176695 5.160328 3.286212 3.348699 2.186110 1.101908 4.417133 5.025034 2.871099 3.374330 4.153317 5.075671 5.357104 6.422984 4.466180 3.854157 4.070130 2.812180 0.000000 2.812702 3.458193 3.321018 5.237357 2.130398 5.213090 3.133022 4.340377 2.929490 6.999789 4.551878 5.646057 5.092979 6.826022 6.658563 7.363780 2.149935 2.821852 4.224611 4.299742 1.110969 2.177757 5.060749 4.578936 5.397857 4.515082 6.344001 5.260048 6.511404 2.465126 2.660547 4.772119 5.298961 0.000000 4.681317 3.355987 4.765251 5.989651 3.420859 6.943800 5.464582 5.843231 4.705575 7.151245 5.132097 5.061458 6.052827 6.269791 8.210021 6.111267 2.826376 4.291087 5.286777 4.733068 2.183052 1.105910 5.124792 5.712248 5.736155 6.146128 6.325500 6.806914 5.694283 2.613974 4.649395 6.137426 5.408177 2.538493 0.000000 3.565731 4.051063 5.538307 6.789505 2.708559 7.466783 4.827103 4.562788 3.407631 5.977418 5.036849 5.016364 5.250224 5.578875 9.044595 6.022812 3.520023 4.761819 5.760588 5.147195 2.168899 1.102230 4.836209 5.264654 5.003981 6.839582 5.395384 7.639384 5.382972 3.801082 4.732367 6.371690 5.979384 2.498689 1.792377 0.000000 4.189084 2.721027 5.231774 5.749140 2.684528 7.078383 5.203509 4.901604 4.641901 5.475752 3.892688 3.430594 4.666861 4.478617 8.860972 4.511335 2.849816 4.269512 4.855997 3.890310 2.174016 1.102659 3.544708 4.541790 4.103474 6.562604 4.582949 7.543535 3.951734 3.210650 4.550579 5.586790 4.528230 3.094264 1.793695 1.792975 0.000000 6.589228 3.959126 2.827505 0.993087 5.597672 2.171130 5.518800 7.290536 7.724950 9.047470 4.397758 6.252978 6.198614 8.410986 4.094846 8.441361 3.952611 2.866906 1.992116 3.245302 5.346960 6.510056 5.680956 4.858307 6.639084 2.568825 8.062475 3.774506 7.668353 4.169896 3.565789 2.274413 3.331664 5.645436 6.672278 7.444752 6.556756 0.000000 3.354134 3.874789 4.481834 4.147011 3.002541 4.384848 2.764447 3.228366 4.910016 5.273046 2.196667 4.588122 2.151317 5.644110 7.106242 6.870079 3.857409 3.145831 2.788686 2.956139 4.037103 5.238055 3.268126 1.085348 3.256197 4.867706 4.675900 6.326870 5.596189 4.916363 2.629114 2.181955 3.794753 4.535261 6.081910 5.687283 5.170933 4.442215 0.000000 5.966142 2.594174 6.049555 4.900005 4.334792 7.213231 6.526596 6.053857 7.043943 5.151688 2.799332 1.023264 4.343655 3.327476 9.366476 2.602040 3.983846 4.880685 4.367502 2.836868 4.398678 4.188333 2.098094 4.071410 3.342615 7.106063 3.900542 8.363511 2.143867 4.509286 5.429727 4.999737 2.669829 5.497642 4.652081 4.965648 3.227186 5.871009 4.968233 0.000000 7.225912 5.679555 2.504422 4.415678 6.582957 3.249448 6.143774 8.578063 7.612165 11.287225 7.109960 8.735041 8.571979 10.763861 2.124582 10.721828 4.687004 3.990449 4.786296 5.947934 5.669067 6.725309 8.244840 7.387068 9.078246 2.139448 10.401257 1.105643 10.047331 4.170401 4.482717 5.305575 6.416423 5.252626 6.426600 7.480928 7.326719 4.016541 6.849769 8.207334 0.000000 6.483796 6.186688 2.729033 5.115356 6.272930 3.040232 5.207554 7.853966 6.748242 11.048493 7.220206 9.120143 8.256427 10.898641 2.189114 11.223743 4.964198 4.029664 5.057384 6.340719 5.590103 6.835222 8.400231 7.160058 8.988892 2.112600 10.319971 1.121243 10.377867 4.726506 4.063934 5.301652 7.025375 4.951159 6.724269 7.397721 7.565763 4.636441 6.452641 8.767544 1.778269 0.000000 2.348906 5.731697 4.637110 6.161477 3.509628 4.825199 0.990746 3.174258 2.979369 7.089921 5.203965 7.246571 4.613944 7.959039 6.724929 9.320908 4.739991 4.014603 4.901135 5.550220 4.208183 5.537253 6.045919 4.221455 5.766193 4.886893 6.863784 5.790746 8.087235 5.503485 2.915945 4.547744 6.609044 3.818188 6.250965 5.546975 6.101819 6.146711 3.500373 7.512754 6.468158 5.291836 0.000000 2.409032 4.970522 6.251024 6.437868 2.746709 6.709084 3.185619 1.121105 3.779578 3.355992 3.373596 4.667875 1.428776 4.562628 9.243384 6.418265 4.912812 4.877963 5.008498 4.608171 4.230932 4.939501 3.423964 2.285978 2.461077 6.931254 3.265117 8.252406 5.067086 5.981765 4.214399 4.710916 5.475520 4.734159 6.013586 4.898827 4.826317 6.884604 2.626058 5.362202 8.687542 8.122806 3.773056 0.000000 8.820389 7.798063 4.470294 5.826991 8.479167 3.801689 7.397855 10.044980 9.248022 13.019877 8.782347 10.714000 10.074185 12.719056 1.019394 12.844308 6.872861 5.810771 6.314424 7.723606 7.820618 9.038565 10.063868 8.839781 10.798356 3.371112 12.208118 2.114412 12.072884 6.549800 6.050514 6.470584 8.129618 7.344225 8.849999 9.733733 9.636258 5.063773 8.084860 10.270802 2.518885 2.570587 7.464887 10.156833 0.000000 7.952473 7.116435 3.938445 4.879449 7.671924 2.462376 6.393382 8.984591 8.609942 11.903251 7.679047 9.811889 8.856932 11.742826 1.021730 12.056623 6.306852 4.989562 5.250597 6.760679 7.281525 8.643083 9.029212 7.607473 9.682713 2.578464 11.133020 2.106179 11.177636 6.252422 5.106289 5.172143 7.182053 6.931557 8.656307 9.344487 9.140721 4.003016 6.773557 9.486297 2.991479 2.686301 6.463793 8.999586 1.723463 0.000000 7.926507 4.981109 8.455061 7.211643 6.410562 9.662163 8.761399 7.778204 8.857374 5.614505 5.049747 2.596375 6.065126 3.267060 11.754501 1.017048 6.308597 7.331960 6.809815 5.276514 6.498690 5.852398 3.960823 6.172911 4.747590 9.542202 4.529319 10.751811 2.116147 6.692733 7.856772 7.394374 4.917754 7.588452 6.207640 6.405082 4.759851 8.193126 7.179198 2.469706 10.507128 11.162339 9.730421 7.058965 12.636335 11.906799 0.000000 7.972537 6.019190 9.466339 8.479779 6.694706 10.689280 9.070637 7.582142 8.797432 4.740503 5.723166 3.280711 6.092386 2.499291 12.911553 1.017821 7.179216 8.228568 7.841397 6.310269 7.013759 6.239622 4.400242 6.566601 4.685331 10.590705 3.931898 11.837866 2.043553 7.680091 8.560956 8.305751 6.160491 8.074046 6.750993 6.510704 5.155081 9.438800 7.637440 3.603061 11.664519 12.124234 9.986193 6.907073 13.808270 13.020051 1.758677 0.000000 C13H19N6O9P 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 0 415.1476609999998 AuxInfo=1/0/N:22,28,24,21,26,25,19,17,18,23,27,20,29,15,16,13,12,14,11,6,4,10,7,8,9,3,2,5,1/E:(23,24)/CRV:3.3,5.3,6.3,10.3,11.3,13.3,16.2,18.2,20.1,22.1,25.1,29.4/rA:48P4OOOOO1OOO1O1NNN2N2NNCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;;;;;s2;s3s17;s4s18;s2s11s19;s5s17;s21;s11s12;s11s13;s13s23;s3s6;s10s14s25;s15s26;s12s14s16;s17;s18;s19;s20;s21;s22;s22;s22;s4;s24;s12;s28;s28;s7;s8;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550810 0.1074879 0.0908322 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= 23436 NPrTT= 119981 LenC2= 19535 LenP2D= 59270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.29D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 306 308 312 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1850.81418752537 -1849.49050375704 1.323683768326 -1850.92464792115 -1.434144164106 -1851.49786382580 -0.573215904649 -1851.60613754960 -0.108273723807 -1851.66276407270 -0.056626523095 -1851.67040911795 -0.007645045255 -1851.67200571219 -0.001596594240 -1851.67220836775 -0.000202655555 -1851.67223543773 -0.000027069984 -1851.67245700307 -0.000221565342 -1851.67244858574 0.000008417338 -1851.67246127023 -0.000012684498 -1851.67246215231 -0.000000882079 -1851.67246266985 -0.000000517536 -1851.67246268592 -0.000000016073 -1851.67246268745 -0.000000001526 -1851.67246268757 -0.000000000120 -1851.67246268750 0.000000000072 -1851.67246269 19 1.844091032992e+03 -1.105925944105e+04 4.008104713543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 4.07D+02 1.11D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 1.80D+02 3.39D+00. 144 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 7.78D-01 8.56D-02. 144 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 5.84D-04 1.91D-03. 122 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 1.52D-07 2.34D-05. 16 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 1.59D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 4.46D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 717 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.319 -0.883 223.037 -9.314 -18.952 188.338 457.114 -47.197 454.766 -8.241 -64.788 378.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12949.900S Wed Nov 1 04:41:52 2017 -76.52119 -18.84507 -18.81502 -18.80071 -18.80050 -18.79956 -18.79465 -18.76696 -18.74928 -18.72774 -14.10466 -14.08878 -14.04711 -14.04193 -13.99475 -13.99461 -10.06560 -10.04698 -10.04107 -10.01692 -10.00580 -10.00120 -9.99992 -9.99803 -9.99249 -9.98912 -9.96743 -9.95615 -9.90310 -6.48938 -4.70599 -4.70566 -4.70510 -1.04916 -1.01361 -0.98425 -0.98374 -0.96909 -0.96489 -0.95301 -0.93710 -0.93115 -0.91484 -0.88047 -0.87099 -0.85403 -0.82745 -0.82230 -0.76193 -0.74599 -0.72274 -0.70097 -0.67338 -0.63484 -0.62482 -0.62399 -0.60473 -0.58819 -0.58681 -0.56207 -0.55175 -0.54432 -0.52681 -0.52177 -0.50213 -0.49775 -0.49329 -0.48581 -0.48336 -0.47855 -0.47174 -0.46800 -0.45711 -0.45112 -0.43834 -0.43605 -0.43217 -0.42929 -0.42571 -0.41462 -0.40230 -0.39664 -0.39445 -0.38710 -0.38104 -0.36973 -0.35919 -0.35606 -0.35109 -0.34947 -0.34563 -0.34081 -0.33541 -0.33100 -0.31767 -0.31312 -0.30247 -0.29769 -0.29320 -0.28042 -0.27773 -0.27260 -0.27072 -0.26812 -0.25987 -0.25238 -0.24406 -0.23835 -0.23006 -0.22841 -0.21348 -0.19763 -0.19376 -0.08338 -0.07669 -0.05989 -0.05852 -0.03795 -0.02422 0.00378 0.00817 0.02423 0.03728 0.04273 0.04841 0.05118 0.05813 0.06164 0.06403 0.06958 0.07419 0.08314 0.08489 0.09209 0.09318 0.09747 0.10018 0.10674 0.10994 0.11745 0.12383 0.13045 0.13437 0.13996 0.14296 0.14630 0.15135 0.15556 0.16214 0.16887 0.17152 0.17514 0.18270 0.18545 0.18633 0.19458 0.20116 0.21536 0.21737 0.22025 0.22297 0.23450 0.24107 0.25075 0.25605 0.25943 0.26778 0.27701 0.28100 0.28714 0.28998 0.30295 0.30710 0.31297 0.31428 0.31993 0.32288 0.32813 0.33148 0.33927 0.34512 0.35220 0.35570 0.35863 0.36463 0.37023 0.37788 0.38314 0.39226 0.40689 0.40820 0.41278 0.41568 0.42211 0.42715 0.43400 0.43831 0.44916 0.45213 0.45995 0.46797 0.47173 0.47925 0.48505 0.49233 0.49881 0.51116 0.51619 0.51986 0.52614 0.53327 0.53583 0.53930 0.55236 0.56725 0.58356 0.59033 0.61099 0.61596 0.62427 0.63346 0.64756 0.65466 0.66270 0.68205 0.68737 0.69612 0.70049 0.71057 0.71502 0.73331 0.74951 0.75527 0.76559 0.77456 0.77847 0.78635 0.79406 0.79592 0.80251 0.81695 0.81952 0.83129 0.83921 0.84383 0.85220 0.85612 0.87214 0.87540 0.88593 0.89326 0.90279 0.90811 0.92001 0.93197 0.93939 0.94288 0.95551 0.96455 0.97683 0.98172 0.98639 1.00452 1.02005 1.02779 1.03369 1.04213 1.05679 1.06288 1.07330 1.08121 1.08721 1.09156 1.10260 1.11808 1.12596 1.13841 1.14544 1.14993 1.15841 1.21047 1.21434 1.24033 1.27249 1.28101 1.29686 1.29860 1.32350 1.38566 1.41102 1.42515 1.47043 1.49964 1.50311 1.57356 1.60791 1.61259 1.65940 1.72195 1.74162 1.78909 1.81023 1.84757 4.59762 4.65640 4.72003 6.17052 22.32342 22.34738 22.39452 22.41859 22.46817 22.49937 22.54344 22.56413 22.57083 22.60102 22.62274 22.62980 22.68095 31.41623 31.43016 31.45879 31.48776 31.52243 31.54707 41.40170 41.44721 41.49469 41.50296 41.50390 41.51946 41.54076 41.57112 41.58477 166.51320 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 P O O O O O O O O O N N N N N N 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 1.384304 -0.263578 -0.253868 -0.434914 -0.586733 -0.276827 -0.725328 -0.682980 -0.603067 -0.203279 -0.157698 -0.438578 -0.275621 -0.046122 -0.602215 -0.618136 -0.101700 -0.138785 -0.175861 -0.165382 0.029229 -0.692050 0.447547 -0.154314 -0.039550 0.286817 0.023871 -0.453437 0.151725 0.266563 0.379557 0.257510 0.301741 0.245505 0.206450 0.255212 0.233323 0.380590 0.303264 0.351948 0.254094 0.225392 0.394948 0.435605 0.295442 0.306181 0.315026 0.358178 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 O O O O O O O O O N N N N N N C C C C C C C C C C C C C 1.384304 -0.263578 -0.253868 -0.054324 -0.586733 -0.276827 -0.330380 -0.247375 -0.603067 -0.203279 -0.157698 -0.086630 -0.275621 -0.046122 -0.000592 0.055069 0.164863 0.240772 0.081649 0.136359 0.274733 0.002935 0.447547 0.148951 -0.039550 0.286817 0.023871 0.026049 0.151725 0.00000 3.38538973e+00 -3.44074006e+00 1.12278393e+00 2.88318524e+02 -8.82772464e-01 2.23037300e+02 -9.31383158e+00 -1.89518523e+01 1.88338082e+02 -6.0599 -4.6840 -0.0009 0.0005 0.0012 3.5834 17.6538 26.5039 37.3180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4336 26.4789 37.2842 46.2013 50.1623 61.5829 71.0621 85.7877 92.1331 101.4318 114.3113 123.3516 140.6459 148.7172 154.4606 172.5430 183.5703 198.2440 204.4107 212.7781 225.1982 243.4477 248.2338 251.5651 267.5503 283.6633 298.0096 305.5172 313.0462 324.2574 335.2990 348.4484 351.6998 374.1865 376.1030 390.2297 412.1702 439.6012 444.2664 481.8014 486.8714 498.1783 504.8843 525.7120 547.7177 552.3480 561.5302 609.3171 629.8239 636.6735 638.5645 645.4506 652.6751 664.5376 687.6408 693.2193 702.7285 750.4248 759.2498 770.5449 781.5699 815.7224 826.7633 839.7164 861.7549 875.1667 880.3523 915.3908 933.5585 964.1481 965.7425 978.4826 982.0374 1004.8954 1009.1351 1027.9939 1030.2758 1056.0199 1080.4392 1100.0229 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