Gaussian 09 GINC-KIMIK2021 CBGUSER 000199212 EM64L-G09RevD.01 2-Nov-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 352.2825999999997 0 1 AuxInfo=1/0/N:26,24,19,20,22,23,25,18,10,11,13,14,9,17,21,12,15,16,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:46SOO1O1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s5;s5;s6s9;s2s10;s2s11;s7s12;s6s7s8;s15;s6;s17;s17;s1;s19s21;s20s21;s18;s8s24;s1;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21462.inp" -scrdir="/scratch/" chk=000199212.chk nprocshared=4 mem=7GB #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 000199212 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 3 4 21 26 13 14 9 10 11 12 16 18 15 16 16 25 12 27 28 13 29 30 14 31 32 15 33 34 35 36 17 19 20 24 37 22 38 23 39 22 23 40 41 25 42 43 44 45 46 1.4544 1.4523 1.7366 1.7597 1.4417 1.4408 1.504 1.4989 1.5022 1.4109 1.4719 1.393 1.4021 1.3504 1.3845 1.3236 1.4865 1.1213 1.1144 1.5377 1.1127 1.1099 1.5377 1.1112 1.1109 1.4075 1.1041 1.1049 1.1047 1.1042 1.4683 1.4039 1.4072 1.3705 1.0935 1.3967 1.0954 1.3955 1.0929 1.3969 1.3979 1.0964 1.0953 1.4428 1.0887 1.1007 1.1002 1.0942 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 21 13 9 9 10 12 12 16 15 16 5 5 5 12 12 27 5 5 5 13 13 29 5 5 5 14 14 31 6 6 9 2 2 2 10 10 33 2 2 2 11 11 35 7 7 12 6 6 7 15 15 19 6 6 24 17 17 22 17 17 23 1 1 22 19 19 21 20 20 21 18 18 25 8 8 24 1 1 1 44 44 45 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 21 26 21 26 26 14 10 11 11 16 18 18 16 25 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 9 15 15 10 33 34 33 34 34 11 35 36 35 36 36 12 17 17 7 8 8 19 20 20 24 37 37 22 38 38 23 39 39 22 23 23 21 40 40 21 41 41 25 42 42 24 43 43 44 45 46 45 46 46 119.5229 108.4552 107.5257 109.0206 107.5245 103.6429 112.0348 112.2051 109.5051 110.2279 106.9643 132.3902 120.6455 107.1147 117.9501 111.7044 106.5266 113.1731 108.2659 110.6272 106.1885 108.7364 108.2666 113.0806 109.19 109.7383 107.7575 108.6492 113.0124 108.4777 109.5626 109.6342 107.4604 123.6281 105.3922 130.9384 110.5144 102.5058 109.1356 112.2188 111.7516 110.309 110.3013 109.1853 102.5614 111.8213 112.201 110.3617 111.5699 119.7312 128.6905 108.9569 119.7846 131.2583 120.6156 119.4974 119.8843 117.6141 118.6068 123.779 119.7465 120.2043 120.0341 119.8532 119.7147 120.4134 119.7933 120.1408 120.0407 120.2912 119.6574 120.0446 120.1343 119.6306 120.2277 120.0282 121.0008 118.971 123.9774 116.8133 119.2093 112.0784 114.5382 112.0238 106.0772 105.4229 106.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 26 26 3 3 3 4 4 4 21 21 21 14 14 14 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 16 16 18 18 12 12 18 18 12 12 16 16 16 16 15 15 25 25 16 16 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 9 9 7 7 12 12 15 15 20 20 15 15 19 19 6 6 37 37 17 17 38 38 17 17 39 39 1 1 23 23 1 1 22 22 18 18 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 15 15 16 16 16 16 25 25 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 22 23 22 23 22 23 44 45 46 44 45 46 44 45 46 10 33 34 11 35 36 12 27 28 12 27 28 13 29 30 13 29 30 14 31 32 14 31 32 9 15 9 15 7 8 7 8 24 37 24 37 12 17 6 8 6 7 24 43 6 15 6 15 6 15 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 7 17 7 17 19 20 19 20 22 38 22 38 23 39 23 39 25 42 25 42 21 40 21 40 21 41 21 41 19 40 19 40 20 41 20 41 8 43 8 43 17.6625 -160.5109 149.3091 -28.8642 -96.3966 85.4301 125.9801 -113.1097 7.7085 -3.9332 116.977 -122.2048 -119.2952 1.6151 122.4332 -59.3896 -179.1617 63.8846 59.6053 -63.6493 179.2877 -57.9534 -175.9867 67.6959 179.31 61.2766 -55.0408 179.6942 61.1738 -58.1519 -57.9786 -176.499 64.1753 -177.8388 60.3387 -58.7156 58.2569 -63.5657 177.3801 177.6481 -0.2423 -2.3409 179.7687 -0.0264 -179.9047 179.9641 0.0859 179.9612 -0.0706 -0.0266 179.9416 -0.4592 -179.4961 0.2869 -179.8537 -0.0912 -179.938 0.0434 -179.9542 101.6927 -81.0002 -141.3204 35.9867 -25.3477 151.9594 57.6301 171.3699 -64.1137 175.5673 -70.6929 53.8235 -66.53 47.2098 171.7261 -58.0934 63.6125 -171.7613 65.8102 -172.4839 -47.8576 -176.4887 -54.7828 69.8434 0.4348 179.3632 -177.2398 1.6887 -143.2866 36.1117 37.8609 -142.7408 -179.2286 2.1877 1.3753 -177.2084 179.4427 -2.1218 -1.1545 177.281 -0.0225 179.9561 -179.9889 -0.0103 0.2538 -178.7949 178.8399 -0.2087 -0.6977 178.3104 -179.1221 -0.114 179.7147 -1.2403 -2.1101 176.9349 -179.5004 1.4974 2.3308 -176.6713 0.0157 -179.9867 -179.9633 0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 276 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 16547 LenP2D= 50785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.21D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00245 0.00569 0.00601 0.00731 0.00748 0.01172 0.01210 0.01363 0.01481 0.01641 0.01755 0.01795 0.01823 0.01913 0.01975 0.02001 0.02040 0.02082 0.02095 0.02125 0.02133 0.02164 0.02199 0.02245 0.02308 0.02516 0.03112 0.03667 0.04323 0.04433 0.05057 0.05156 0.05265 0.05442 0.05560 0.06199 0.06240 0.06512 0.06561 0.06805 0.08496 0.08512 0.08902 0.08965 0.09028 0.09445 0.10279 0.10784 0.11597 0.11960 0.12426 0.13011 0.13242 0.13683 0.15105 0.15517 0.15572 0.15794 0.15904 0.15970 0.16003 0.16021 0.16117 0.16176 0.16517 0.17400 0.17527 0.18472 0.21699 0.21939 0.22120 0.22580 0.23084 0.23282 0.23616 0.24117 0.24523 0.24787 0.24987 0.25030 0.25291 0.25923 0.27376 0.27563 0.28840 0.29731 0.31512 0.31719 0.31980 0.32246 0.32408 0.32490 0.32562 0.32702 0.33099 0.33163 0.33222 0.33265 0.33387 0.33606 0.33663 0.33703 0.33978 0.34088 0.34197 0.34363 0.34420 0.34515 0.34547 0.34920 0.35134 0.36737 0.38020 0.38307 0.38841 0.41473 0.41581 0.41999 0.44401 0.44922 0.45001 0.45942 0.46198 0.46332 0.47037 0.49946 0.51459 0.52245 0.52943 0.58991 0.94364 RFO step: Lambda=-6.84403711D-08. 1 2 0.00060531 0.00000033 0.00000029 0.00000002 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 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 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 3.09566 3.09314 3.58413 3.62368 2.78206 2.77953 2.81642 2.80992 2.81397 2.64367 2.76993 2.61636 2.64068 2.54941 2.57298 2.54850 2.84006 2.09208 2.11758 2.90420 2.08911 2.11724 2.90614 2.11447 2.09248 2.68847 2.08242 2.09939 2.10003 2.08276 2.78547 2.69180 2.69151 2.62712 2.06441 2.66702 2.07443 2.66202 2.06735 2.65230 2.65616 2.07016 2.06955 2.71394 2.06337 2.06868 2.07588 2.07580 2.07684 2.13826 1.87297 1.86228 1.88294 1.85981 1.82424 1.91203 1.97309 1.94193 1.93362 1.87215 2.32015 2.09088 1.85550 2.05300 1.99164 1.86809 1.93781 1.89518 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-0.00031 0.00044 0.00040 0.00029 0.00025 -0.00013 -0.00003 -0.00009 0.00000 0.00009 0.00003 0.00006 0.00000 -0.00019 -0.00015 -0.00002 0.00002 0.00004 0.00005 -0.00005 -0.00004 0.00002 0.00000 0.00008 0.00006 0.00012 0.00011 0.00004 0.00003 -0.00016 -0.00014 -0.00007 -0.00005 0.00024 -0.00020 0.00020 -0.00024 3.09588 3.09325 3.58418 3.62366 2.78239 2.77990 2.81638 2.80989 2.81392 2.64363 2.76998 2.61637 2.64068 2.54943 2.57296 2.54846 2.84006 2.09211 2.11757 2.90412 2.08914 2.11720 2.90605 2.11446 2.09251 2.68843 2.08243 2.09933 2.09998 2.08275 2.78551 2.69172 2.69150 2.62709 2.06441 2.66707 2.07443 2.66203 2.06734 2.65225 2.65616 2.07016 2.06954 2.71394 2.06337 2.06868 2.07590 2.07581 2.07681 2.13825 1.87287 1.86197 1.88300 1.86001 1.82445 1.91186 1.97327 1.94196 1.93362 1.87216 2.32014 2.09089 1.85548 2.05302 1.99167 1.86808 1.93790 1.89517 1.90975 1.85540 1.91816 1.90286 1.94050 1.90988 1.89969 1.89240 1.91793 1.94278 1.90120 1.90397 1.91339 1.88416 2.14558 1.82946 2.30411 1.93741 1.84298 1.91708 1.93812 1.91358 1.91361 1.93691 1.91647 1.84431 1.91493 1.93786 1.91224 1.95307 2.09005 2.23997 1.91452 2.11928 2.24938 2.12754 2.06744 2.08793 2.06397 2.06142 2.15779 2.09826 2.08600 2.09704 2.10552 2.06526 2.11229 2.05742 2.06720 2.15668 2.06123 2.12647 2.09446 2.05542 2.12413 2.10314 2.08468 2.09270 2.10580 2.15452 2.02900 2.09966 1.86763 1.86828 1.82745 1.97214 1.95842 1.95900 0.31092 -2.76714 2.64617 -0.43188 -1.66204 1.54309 -3.03913 -0.92025 1.16239 0.93285 3.05173 -1.14882 -1.05843 1.06046 -3.14009 -1.02884 -3.13082 1.09033 1.02825 -1.09188 3.13045 -1.01845 -3.11555 1.14966 3.07568 0.97858 -1.03940 3.10341 1.01013 -1.07529 -0.98624 -3.07951 1.11825 -3.08637 1.08564 -0.98995 0.98584 -1.12534 3.08226 3.04507 -0.01058 -0.09861 3.12893 0.00536 -3.13826 -3.13448 0.00508 3.13836 -0.00453 -0.00552 3.13478 -0.00962 -3.13786 0.00249 -3.13687 -0.00163 3.13751 -0.00113 -3.14156 1.83852 -1.41500 -2.36281 0.66686 -0.34459 2.68508 1.01071 3.05534 -1.11052 3.09971 -1.13884 0.97849 -1.11825 0.92638 3.04372 -1.00980 1.11124 -3.05560 1.12458 -3.03757 -0.92123 -3.09880 -0.97776 1.13858 0.01280 3.13961 -3.03167 0.09514 -2.79575 0.32014 0.36164 -2.80565 -3.12661 0.08081 0.04098 -3.03479 3.13259 -0.02501 -0.03410 3.09149 0.00290 3.14012 -3.13733 -0.00010 -0.00633 -3.09933 3.06902 -0.02398 -0.00717 3.10075 -3.13232 -0.02440 -3.11199 -0.01807 -0.03745 3.05647 3.11834 0.00999 0.04416 -3.06419 0.00054 3.14093 -3.13665 0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.003299 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127043e-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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 3 4 21 26 13 14 9 10 11 12 16 18 15 16 16 25 12 27 28 13 29 30 14 31 32 15 33 34 35 36 17 19 20 24 37 22 38 23 39 22 23 40 41 25 42 43 44 45 46 1.6382 1.6368 1.8966 1.9176 1.4722 1.4709 1.4904 1.4869 1.4891 1.399 1.4658 1.3845 1.3974 1.3491 1.3616 1.3486 1.5029 1.1071 1.1206 1.5368 1.1055 1.1204 1.5379 1.1189 1.1073 1.4227 1.102 1.1109 1.1113 1.1021 1.474 1.4244 1.4243 1.3902 1.0924 1.4113 1.0977 1.4087 1.094 1.4035 1.4056 1.0955 1.0952 1.4362 1.0919 1.0947 1.0985 1.0985 1.099 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 21 13 9 9 10 12 12 16 15 16 5 5 5 12 12 27 5 5 5 13 13 29 5 5 5 14 14 31 6 6 9 2 2 2 10 10 33 2 2 2 11 11 35 7 7 12 6 6 7 15 15 19 6 6 24 17 17 22 17 17 23 1 1 22 19 19 21 20 20 21 18 18 25 8 8 24 1 1 1 44 44 45 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 21 26 21 26 26 14 10 11 11 16 18 18 16 25 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 9 15 15 10 33 34 33 34 34 11 35 36 35 36 36 12 17 17 7 8 8 19 20 20 24 37 37 22 38 38 23 39 39 22 23 23 21 40 40 21 41 41 25 42 42 24 43 43 44 45 46 45 46 46 122.5133 107.313 106.7009 107.8847 106.5592 104.5211 109.5513 113.05 111.2645 110.7882 107.2663 132.9349 119.7987 106.3125 117.6284 114.1126 107.0338 111.0285 108.5858 109.4229 106.31 109.8989 109.0241 111.18 109.4293 108.8463 108.4313 109.8842 111.3115 108.9294 109.09 109.6314 107.9598 122.9304 104.8204 132.0162 111.0085 105.6056 109.8488 111.0398 109.6321 109.6345 110.9813 109.8149 105.6835 109.7059 111.0258 109.5549 111.9006 119.7522 128.3418 109.6952 121.4272 128.8774 121.9015 118.4547 119.6276 118.2576 118.1101 123.6323 120.2215 119.5161 120.1548 120.6387 118.3274 121.0275 117.8891 118.436 123.5672 118.101 121.8387 120.0018 117.7672 121.7083 120.4961 119.4423 119.9033 120.6539 123.4449 116.2532 120.3019 106.9922 107.0495 104.7086 113.0072 112.2057 112.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 26 26 3 3 3 4 4 4 21 21 21 14 14 14 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 16 16 18 18 12 12 18 18 12 12 16 16 16 16 15 15 25 25 16 16 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 9 9 7 7 12 12 15 15 20 20 15 15 19 19 6 6 37 37 17 17 38 38 17 17 39 39 1 1 23 23 1 1 22 22 18 18 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 15 15 16 16 16 16 25 25 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 22 23 22 23 22 23 44 45 46 44 45 46 44 45 46 10 33 34 11 35 36 12 27 28 12 27 28 13 29 30 13 29 30 14 31 32 14 31 32 9 15 9 15 7 8 7 8 24 37 24 37 12 17 6 8 6 7 24 43 6 15 6 15 6 15 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 7 17 7 17 19 20 19 20 22 38 22 38 23 39 23 39 25 42 25 42 21 40 21 40 21 41 21 41 19 40 19 40 20 41 20 41 8 43 8 17.8727 -158.4912 151.6756 -24.6883 -95.1867 88.4494 -174.074 -52.6619 66.6648 53.4984 174.9104 -65.7628 -60.5794 60.8326 -179.8406 -58.9415 -179.3769 62.4757 58.9088 -62.5605 179.3597 -58.3606 -178.5159 65.8605 176.2253 56.0701 -59.5535 177.8208 57.8862 -61.6031 -56.5089 -176.4434 64.0673 -176.8498 62.192 -56.7351 56.4852 -64.473 176.5999 174.4495 -0.6089 -5.6764 179.2652 0.3053 -179.8094 -179.5885 0.2968 179.8149 -0.2501 -0.3236 179.6114 -0.5585 -179.786 0.1482 -179.7261 -0.1005 179.7608 -0.0535 -180.0111 105.3429 -81.0926 -135.3754 38.1891 -19.7342 153.8302 57.9036 175.0636 -63.6406 177.5914 -65.2485 56.0473 -64.0721 53.088 174.3838 -57.8517 63.6815 -175.0825 64.4342 -174.0327 -52.7967 -177.5393 -56.0061 65.2298 0.7392 179.8842 -173.6762 5.4687 -160.21 18.3196 20.7039 -160.7666 -179.1343 4.6318 2.353 -173.881 179.4791 -1.4346 -1.957 177.1293 0.1767 179.9245 -179.7545 -0.0067 -0.3653 -177.5816 175.8445 -1.3718 -0.4123 177.66 -179.4737 -1.4015 -178.3107 -1.0414 -2.1483 175.121 178.677 0.5803 2.5343 -175.5624 0.0177 179.9736 -179.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.2825999999997 AuxInfo=1/0/N:26,24,19,20,22,23,25,18,10,11,13,14,9,17,21,12,15,16,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:46SOO1O1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s5;s5;s6s9;s2s10;s2s11;s7s12;s6s7s8;s15;s6;s17;s17;s1;s19s21;s20s21;s18;s8s24;s1;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.967980 0.000000 1.454447 8.549938 0.000000 1.452307 10.163664 2.511251 0.000000 7.126505 2.856342 7.134165 8.233611 0.000000 8.195298 5.794271 8.723150 8.862171 3.460311 0.000000 6.808881 7.025046 7.524806 7.179496 4.538993 2.298168 0.000000 9.299091 7.895305 9.995618 9.620561 5.784270 2.471408 2.491289 0.000000 7.090257 4.259619 7.391411 8.101736 1.504046 2.554078 3.778767 4.982374 0.000000 8.234683 2.448913 8.189911 9.247640 1.498866 3.383115 4.730391 5.452758 2.492530 0.000000 7.642861 2.444938 7.496186 8.895139 1.502162 4.749606 5.962318 7.161060 2.455071 2.461718 0.000000 6.968273 5.165495 7.440272 7.760061 2.475008 1.410861 2.323365 3.622086 1.486543 2.943649 3.788584 0.000000 8.572689 1.441740 8.268548 9.635645 2.468197 4.850298 5.931391 6.732855 3.830831 1.537750 2.870854 4.351256 0.000000 8.016512 1.440783 7.596170 9.301379 2.469467 5.857606 6.923464 8.138784 3.806735 2.873217 1.537696 4.943920 2.390210 0.000000 6.002638 6.031199 6.610173 6.623423 3.377850 2.241828 1.402101 3.581850 2.633040 3.908788 4.731755 1.407514 5.101363 5.735342 0.000000 8.069230 6.916126 8.728332 8.506041 4.585662 1.471884 1.350443 1.384508 3.753785 4.484940 5.985993 2.317065 5.809868 6.999724 2.214502 0.000000 4.534477 6.354321 5.179535 5.196136 3.787707 3.683849 2.482709 4.917475 3.299686 4.625443 4.951303 2.592467 5.554487 5.816480 1.468321 3.601646 0.000000 9.511940 5.879289 9.986726 10.228364 3.980261 1.393024 3.605096 2.869687 3.180457 3.587724 5.043598 2.565356 5.041930 6.134944 3.620822 2.489420 5.038189 0.000000 4.018394 5.554764 4.309657 4.977895 3.305039 4.443345 3.686079 6.009819 3.316421 4.304861 4.245448 3.154950 4.925592 4.870076 2.495303 4.660968 1.403905 5.681673 0.000000 4.020069 7.743187 4.996081 4.359658 5.170530 4.651080 2.955183 5.392163 4.549210 6.021564 6.265413 3.754639 6.945071 7.146718 2.484173 4.234931 1.407243 6.026467 2.433105 0.000000 1.736650 7.764171 2.594333 2.601754 5.657332 6.464089 5.108304 7.598670 5.509566 6.723609 6.373393 5.261799 7.234784 6.914158 4.266018 6.346268 2.797839 7.790984 2.422815 2.420781 0.000000 2.716232 6.391998 2.923082 3.827623 4.446691 5.815752 4.848591 7.268768 4.554026 5.518471 5.110497 4.519157 5.919159 5.546118 3.771431 5.943928 2.422262 7.064985 1.396663 2.798199 1.396873 0.000000 2.721769 8.355514 3.861808 2.986373 5.959403 5.975283 4.321326 6.768638 5.513926 6.934710 6.874697 4.955073 7.673383 7.615286 3.764501 5.617193 2.425455 7.343869 2.801505 1.395498 1.397891 2.420833 0.000000 10.529310 6.992312 11.067816 11.123600 5.288893 2.363986 4.106928 2.442968 4.533061 4.717848 6.375809 3.737394 6.063109 7.391890 4.531988 2.778992 5.998319 1.370453 6.786643 6.836389 8.793729 8.166500 8.207362 0.000000 10.389807 7.904534 11.028568 10.804477 6.036912 2.738180 3.627028 1.323627 5.253243 5.518075 7.295103 4.116830 6.814666 8.279654 4.474917 2.320929 5.905293 2.436937 6.885483 6.522376 8.665476 8.213344 7.912159 1.442770 0.000000 1.759667 9.518868 2.598702 2.597049 7.565299 8.706266 7.550804 9.994317 7.347194 8.859617 7.855005 7.431166 9.314896 8.388345 6.633990 8.731229 5.234859 9.952200 4.781956 4.698378 2.748450 3.599164 3.492750 11.034158 11.010268 0.000000 6.366366 4.829828 6.726065 7.435068 2.116319 3.365630 4.128817 5.666826 1.121255 3.430272 2.664775 2.124115 4.583424 4.057688 2.837443 4.371269 3.061810 4.121371 2.970964 4.162356 4.875059 4.004168 4.951100 5.443517 6.067045 6.428717 0.000000 8.089178 4.516309 8.417507 9.104878 2.196146 2.707636 4.414916 5.143654 1.114365 2.862047 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5.678220 7.208609 5.467913 6.713920 4.328710 6.735181 6.193589 4.802514 7.058850 8.017044 8.758737 8.097383 4.219246 4.718173 4.071945 3.999532 3.099169 2.486271 3.660797 2.463666 0.000000 8.762058 2.062673 8.066799 10.192299 3.441259 6.866469 8.036688 9.237024 4.638451 3.856962 2.189979 5.928670 3.333005 1.102147 6.786492 8.087091 6.786490 7.067185 5.734578 8.122875 7.689911 6.287296 8.532842 8.372413 9.345260 9.342261 4.748403 4.843544 4.892734 4.101916 2.479416 2.561538 4.113861 3.661937 1.808204 0.000000 9.955282 5.412883 10.301646 10.857078 3.639758 2.129690 4.432143 3.955734 2.916651 3.314403 4.482290 2.852815 4.755190 5.617670 4.151928 3.449963 5.458259 1.092437 5.860305 6.620017 8.108745 7.252254 7.882009 2.192813 3.458782 10.507141 3.846920 2.245146 3.213437 2.709534 4.124697 5.101295 5.000864 5.459663 6.244245 6.349232 0.000000 5.017326 4.546909 5.061203 6.184728 2.315526 4.216130 4.103294 6.134367 2.591355 3.424112 3.127866 2.861103 4.012472 3.768584 2.761557 4.788658 2.185129 5.281664 1.097741 3.452942 3.415064 2.180229 3.942071 6.527813 6.852706 5.858227 2.381105 3.689670 3.478463 4.352773 4.107395 2.956437 5.016717 3.597144 3.317220 4.681082 5.292073 0.000000 5.031756 8.483686 6.216998 5.141280 5.886503 4.596242 2.491628 4.694818 5.171152 6.525942 7.090303 4.057358 7.503207 7.990980 2.666720 3.801697 2.168900 5.948708 3.442661 1.093992 3.414787 3.932821 2.184010 6.539312 5.966291 5.770430 5.009972 6.008815 5.885888 7.245886 7.785416 6.918611 8.198168 7.083559 7.611945 8.951068 6.660765 4.340187 0.000000 2.930356 6.227611 2.592427 4.378225 4.673381 6.598797 5.907459 8.231318 4.996215 5.783240 4.981324 5.245505 5.958782 5.200175 4.725320 6.906173 3.463172 7.757760 2.196165 3.933301 2.169707 1.095482 3.454043 8.962794 9.131258 3.866638 4.432597 6.037688 5.877453 6.757075 6.038565 4.431438 6.969907 5.260175 4.359174 5.838165 7.802572 2.540831 5.026422 0.000000 2.954631 9.487376 4.436192 2.693347 7.157514 6.859302 4.932454 7.227971 6.724342 8.018233 8.092025 5.995836 8.692278 8.760006 4.680931 6.269866 3.463552 8.238490 3.940667 2.192133 2.176553 3.457168 1.095156 8.981293 8.493392 3.761380 6.275737 7.698084 7.550461 8.903055 8.970199 7.682664 9.507408 8.042454 8.118557 9.611994 8.802475 5.034786 2.548296 4.339473 0.000000 11.724394 7.577596 12.259350 12.380367 6.020417 3.376394 5.195400 3.427669 5.274925 5.425525 6.985787 4.680063 6.721222 8.012050 5.579115 3.862595 7.044978 2.153699 7.792655 7.921019 9.829494 9.196321 9.304880 1.091887 2.203126 12.339982 6.158166 4.714135 4.978629 4.824547 6.621353 7.627701 6.662324 7.380635 8.601243 8.770561 2.539885 7.415245 7.626675 9.894634 10.064701 0.000000 11.447828 9.097096 12.229822 11.776078 7.192716 3.846499 4.511438 2.079221 6.347766 6.698853 8.443411 5.208570 7.971508 9.459785 5.483052 3.295477 6.887956 3.433110 7.980478 7.352255 9.588068 9.289461 8.751023 2.201675 1.094697 12.161865 7.110675 6.153537 5.909707 6.466059 8.357519 8.971013 7.948512 8.337979 9.804553 10.370980 4.375594 7.922828 6.747407 10.169341 9.288619 2.545198 0.000000 2.472847 10.432629 3.766346 2.986952 8.252832 8.801371 7.399229 9.726607 7.843166 9.483971 8.670760 7.677671 10.069588 9.323190 6.718599 8.612668 5.382814 10.086685 5.178967 4.651498 3.153789 4.154976 3.482629 11.053758 10.849800 1.098508 7.000273 8.722310 9.370181 10.316113 9.521919 7.891594 11.066767 9.471315 8.654034 9.883372 10.387976 6.101571 5.288647 4.458005 3.299656 12.070699 11.742598 0.000000 2.473632 9.356255 2.985339 3.764306 7.463380 8.711822 7.698204 10.060216 7.261804 8.783545 7.607665 7.434852 9.216964 8.126960 6.730302 8.816431 5.382853 9.917308 4.724970 5.113254 3.157019 3.572536 4.084383 11.042914 11.066277 1.098464 6.347294 8.129080 8.868542 9.610330 8.475118 6.734624 10.268626 8.640828 7.436813 8.548504 10.034230 5.412500 5.991192 3.462335 4.344323 12.005375 12.048071 1.832100 0.000000 2.440302 10.808330 3.063569 3.051953 9.007715 10.092120 8.783020 11.184533 8.857403 10.238488 9.244709 8.865428 10.583777 9.644999 7.978489 10.007995 6.554416 11.367959 6.025714 5.980992 3.942711 4.743845 4.694947 12.420393 12.294851 1.099018 8.010260 9.781619 10.222297 11.136348 10.167750 8.428850 11.594011 9.888752 8.851124 10.094739 11.580110 6.820941 6.749923 4.644945 4.561868 13.427816 13.226318 1.824035 1.824357 0.000000 0.2485748 0.1036180 0.0775720 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= 292 293 294 295 295 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 16406 LenP2D= 50170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.43D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1538.19033794323 -1538.11550014384 0.074837799387 -1538.65890648386 -0.543406340020 -1538.68479198418 -0.025885500311 -1538.80820068878 -0.123408704600 -1538.82454654022 -0.016345851440 -1538.82578047197 -0.001233931756 -1538.82599960999 -0.000219138015 -1538.82603029775 -0.000030687765 -1538.82603357544 -0.000003277684 -1538.82618357886 -0.000150003425 -1538.82620057956 -0.000017000695 -1538.82619856749 0.000002012063 -1538.82620090749 -0.000002339997 -1538.82620094683 -0.000000039335 -1538.82620094877 -0.000000001944 -1538.82620094904 -0.000000000271 -1538.82620094905 -0.000000000008 -1538.82620094908 -0.000000000033 -1538.82620095 19 1.534233722782e+03 -8.511999137323e+03 2.984718030239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. 2.52835674e+00 2.37272032e+00 2.64109599e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 7 7 7 7 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 0.057614244 0.026351756 0.086221871 0.007323132 0.017183821 -0.004791632 -0.071679056 0.135308681 -0.103271267 -0.038004525 -0.179604974 -0.037865962 0.009584181 0.008479705 0.009835178 -0.005955813 0.002794026 0.001212254 0.004394421 -0.006121832 -0.000610944 -0.032302049 -0.007949243 -0.002548176 -0.014717787 0.000255208 0.000634529 -0.007333984 -0.010795264 -0.008044712 -0.011955602 -0.004554539 -0.003337292 0.012817263 -0.002946735 -0.000264376 0.009688455 0.000183774 -0.003965256 -0.001177196 0.008067457 0.007414568 0.009815790 -0.010009323 -0.002716126 0.007475390 0.005315359 0.002472102 0.013048106 0.002262661 0.002149130 -0.015803269 0.002930438 0.000998213 -0.000985141 0.008416632 -0.002386210 0.003280039 -0.007133072 -0.000739800 0.057581200 0.008084647 -0.000212901 -0.009225330 0.013499466 -0.003399664 -0.004056196 -0.014919094 0.004643360 0.014748549 -0.008937420 -0.002914709 0.017349034 0.009332917 0.002967273 -0.024247326 0.012664796 0.073368204 0.006390147 0.001912400 -0.004728047 0.002147770 0.003195745 -0.001065893 -0.000875710 0.003632508 0.001634842 0.001943244 0.003613307 0.003554531 0.004353057 0.000114838 -0.000133908 0.001560179 -0.000342894 -0.001437662 0.000797877 -0.007606685 -0.001533875 -0.000882241 -0.005979570 -0.001391571 -0.004807020 -0.003224255 0.002304966 -0.005307238 -0.003232618 0.004504676 -0.001293807 -0.000725702 -0.000185338 0.001809302 0.000577490 0.001057792 0.001337438 0.000373520 0.000000889 -0.001502827 -0.001386849 -0.000047800 -0.001561801 -0.000113735 -0.000247975 0.001213827 0.002512184 0.000864430 -0.003023387 0.001075552 0.000413196 0.001986997 -0.005744470 -0.006875124 0.007948184 0.000613156 -0.002679286 0.000489481 0.002576233 -0.008856498 0.179604974 0.026351296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.91132557686 -1538.91133938476 -0.000013807902 -1538.91133876010 0.000000624660 -1538.91133960164 -0.000000841536 -1538.91133964529 -0.000000043648 -1538.91133968354 -0.000000038251 -1538.91133968808 -0.000000004543 -1538.91133968825 -0.000000000166 -1538.91133968828 -0.000000000035 -1538.91133969 9 1.532533629495e+03 -8.418906695329e+03 2.939512009484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.285684 -18.773810 -18.751842 -18.751645 -14.107486 -14.030406 -14.024671 -14.008078 -10.010586 -9.992489 -9.970983 -9.968824 -9.966946 -9.962061 -9.957151 -9.956052 -9.954778 -9.949046 -9.945404 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0.878288 0.885559 0.893409 0.897066 0.910196 0.918735 0.929544 0.950691 0.960714 0.969831 0.983383 0.986089 0.996608 1.013048 1.021537 1.039530 1.042056 1.046271 1.055148 1.066452 1.077749 1.088216 1.093506 1.100961 1.110105 1.120013 1.154091 1.157471 1.161254 1.171662 1.201175 1.213491 1.236662 1.251668 1.285521 1.319610 1.334799 1.382851 1.412138 1.424679 1.440937 1.477721 1.489602 1.520189 1.546053 1.587427 1.697479 5.064559 5.098313 5.121520 7.387040 22.303400 22.360135 22.441700 22.454349 22.488842 22.507753 22.513371 22.536697 22.561287 22.569107 22.587492 22.613241 22.643135 22.649706 22.663399 22.715997 22.728694 22.776471 31.439472 31.493218 31.511532 31.568290 41.425600 41.448465 41.508840 191.633086 121.098077 29.118252 29.119559 29.119575 22.043623 22.045652 22.049107 22.045637 15.954725 15.955707 15.954219 15.955824 15.956888 15.952957 15.953069 15.958340 15.958269 15.955035 15.954242 15.957388 15.957139 15.953485 15.953984 15.954316 15.953382 15.953888 18.405788 17.468349 17.473997 17.475679 1.806673 2.578152 2.376909 1.884052 1.852952 2.838100 1.996481 1.543018 1.807964 1.740579 1.763631 1.617655 1.635029 1.666421 1.679066 1.745646 1.742744 1.766380 1.573697 1.948344 1.550519 1.717667 1.638895 1.368633 1.440801 1.439014 1.449692 1.208088 1.478015 1.405226 1.183419 1.302285 1.261314 1.541956 1.520299 1.227553 1.776447 1.273977 1.334523 1.328923 1.228715 1.413669 1.422683 1.469245 1.593784 2.103774 1.479531 1.273286 1.119117 1.720555 1.418512 1.199287 1.208852 1.472664 1.393393 1.234153 2.050322 1.186014 1.922426 2.144289 1.588193 1.912577 2.252170 2.322420 2.042758 2.181846 1.518538 1.727151 1.650922 1.744699 2.832830 1.723611 1.653835 2.211842 2.752245 2.025862 2.810953 1.777447 1.733303 1.760695 1.164828 1.569895 1.565186 1.243587 1.502824 1.562224 1.427448 1.468299 1.422566 1.391141 1.415578 1.326195 1.607604 1.371360 1.510705 1.468801 1.633565 1.088459 1.349595 1.353194 1.441973 1.437816 1.526013 1.487628 1.629970 1.554598 1.540876 1.289784 1.422999 1.343530 1.334370 1.410575 1.366925 1.556757 1.445076 1.436200 1.442249 1.501154 1.444229 1.443110 1.671518 1.752573 1.415851 1.806726 1.786350 1.562093 1.559613 1.766338 1.546025 1.940615 1.934008 1.861303 1.614842 1.633637 1.664293 1.495841 1.838281 1.938643 2.319739 2.013872 1.943397 1.967968 1.783599 1.938485 1.624476 2.016880 1.806618 2.023019 2.101909 2.069960 2.178387 2.221161 2.029549 1.974887 1.939922 1.963609 2.025937 2.163584 1.966856 2.641570 2.218876 2.221258 2.395463 2.233263 2.025242 2.586413 1.847255 2.510217 2.145509 2.690038 2.719250 2.328420 2.230973 2.635806 2.494440 2.325106 2.681939 2.301703 2.349745 2.059015 2.326603 2.204682 2.185727 2.263737 2.337562 2.635770 2.501605 2.255432 2.483014 2.484686 2.570426 2.499547 2.560494 2.633017 2.527608 2.505476 2.729129 2.841207 2.545027 2.621186 2.722543 2.715540 2.749962 2.834864 2.914139 2.780425 2.735492 2.869380 2.950698 2.781545 2.904842 2.925227 2.919878 2.758469 2.745807 2.804641 2.752566 2.774635 3.014707 2.735400 2.993155 2.955093 2.774995 2.861430 2.703966 2.702014 2.771237 3.015574 2.646072 2.883821 2.809338 2.846138 2.680707 2.653809 2.978837 3.081376 3.390682 3.049103 4.388501 3.634618 3.397523 3.506871 3.001150 4.339354 3.970316 3.843710 3.857646 5.144005 13.870780 13.817450 13.880657 29.764750 57.404922 57.405456 57.405317 57.404890 57.409560 57.399024 57.396527 57.412060 57.406831 57.393988 57.388844 57.397312 57.391794 57.389888 57.396688 57.398288 57.395622 57.382630 80.073188 80.070011 80.072218 80.068222 105.858087 105.854600 105.847351 495.388230 1.532533629495D+03 PT23968.600S Thu Nov 2 20:09:36 2017 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 S O O O N N N N 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 1.137436 -0.230269 -0.588634 -0.579983 -0.106202 -0.283947 -0.026281 0.076154 -0.511049 -0.341692 -0.344881 0.364951 -0.334498 -0.327846 -0.062070 -0.098660 0.357487 -0.130759 -0.399415 -0.378588 -0.244130 -0.248805 -0.227014 -0.202964 -0.336967 -0.867412 0.249893 0.219744 0.237129 0.193620 0.204735 0.212503 0.220948 0.202547 0.200228 0.220411 0.257266 0.312061 0.279937 0.284852 0.279035 0.240266 0.249897 0.297391 0.275123 0.298452 0.00000 -14.03041 -14.02467 -14.00808 -10.01059 -9.99249 -9.97098 -9.96882 -9.96695 -9.96206 -9.95715 -9.95605 -9.95478 -9.94905 -9.94540 -9.94528 -9.94362 -9.94265 -9.93435 -9.93422 -9.92544 -9.92475 -7.87784 -5.89758 -5.89580 -5.89499 -0.98430 -0.95681 -0.94856 -0.88446 -0.86993 -0.86514 -0.86358 -0.80740 -0.75041 -0.74350 -0.71942 -0.71793 -0.70125 -0.69904 -0.67908 -0.63766 -0.62162 -0.61061 -0.60698 -0.59024 -0.57312 -0.56980 -0.53852 -0.52311 -0.51012 -0.49027 -0.48526 -0.47662 -0.46862 -0.44892 -0.44305 -0.44006 -0.43881 -0.43465 -0.42912 -0.42597 -0.42464 -0.41723 -0.41220 -0.40361 -0.39730 -0.39292 -0.38858 -0.38476 -0.38288 -0.37271 -0.36976 -0.36462 -0.35859 -0.34546 -0.34142 -0.33619 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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0.000004724 -0.000002816 0.000002023 -0.000000180 0.000002302 -0.000000392 -0.000004219 0.000003047 -0.000000527 -0.000002541 0.000000167 -0.000004537 0.000009972 0.000021289 0.000012589 -0.000000865 0.000000815 0.000003522 0.000009137 -0.000005339 352.2825999999997 AuxInfo=1/0/N:26,24,19,20,22,23,25,18,10,11,13,14,9,17,21,12,15,16,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:46SOO1O1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s5;s5;s6s9;s2s10;s2s11;s7s12;s6s7s8;s15;s6;s17;s17;s1;s19s21;s20s21;s18;s8s24;s1;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000199212 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2825999999997 0 1 AuxInfo=1/0/N:26,24,19,20,22,23,25,18,10,11,13,14,9,17,21,12,15,16,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:46SOO1O1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s5;s5;s6s9;s2s10;s2s11;s7s12;s6s7s8;s15;s6;s17;s17;s1;s19s21;s20s21;s18;s8s24;s1;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-811.inp" -scrdir="/scratch/" chk=000199212-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199212 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000494 0.000087 0.109301 0.025427 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.033502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.9497293799 308 716 308 98 98 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 46 46 46 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 0 352.2825999999997 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3.609610 2.466262 5.032598 0.000000 4.155375 5.625301 4.480082 5.224399 3.318686 4.450209 3.771306 6.049785 3.258012 4.359588 4.178664 3.138619 5.003203 4.850259 2.533942 4.715489 1.424437 5.676794 0.000000 4.157293 7.794320 5.230481 4.524122 5.264330 4.673264 2.873271 5.278439 4.703924 6.046088 6.367935 3.829375 6.914148 7.193092 2.490355 4.186344 1.424285 6.054005 2.462424 0.000000 1.896638 7.794290 2.851317 2.860628 5.711955 6.458264 5.084910 7.530018 5.576306 6.731737 6.408647 5.280354 7.214379 6.920376 4.262901 6.321829 2.789434 7.787175 2.414091 2.409344 0.000000 2.838576 6.446867 3.088278 4.087245 4.484483 5.841476 4.926873 7.304731 4.554080 5.566292 5.074144 4.537248 5.973079 5.526932 3.820338 6.000761 2.458589 7.082483 1.411329 2.839439 1.403536 0.000000 2.848115 8.414283 4.110221 3.141957 6.074672 6.013861 4.274533 6.675028 5.686071 6.971722 6.998168 5.043094 7.650866 7.675411 3.792214 5.591504 2.461289 7.389456 2.846793 1.408681 1.405581 2.475305 0.000000 10.691618 7.208200 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2.732390 2.152774 4.221169 4.169154 3.497923 4.053518 4.353297 2.795899 4.356384 5.652067 6.628205 5.627118 6.687636 4.157524 5.108024 8.733471 1.782728 0.000000 8.220131 3.428601 8.254487 9.100187 2.122459 2.916427 4.079501 4.758218 2.712589 1.105511 3.402815 2.623032 2.171253 3.858075 3.424640 3.824415 4.243289 3.279783 4.219242 5.531882 6.506886 5.494147 6.559189 4.324113 4.938235 9.245783 3.700972 3.167408 0.000000 9.354852 2.761691 9.278407 10.416584 2.161045 3.577569 5.367859 5.702399 2.781444 1.120394 2.759531 3.396291 2.174759 3.312934 4.613389 4.866833 5.473885 3.357981 5.277284 6.853817 7.682312 6.527225 7.862069 4.482559 5.524910 10.154506 3.776059 2.647400 1.805728 0.000000 8.823411 2.767308 8.578451 10.170065 2.163442 4.922398 6.493114 7.369617 2.756860 2.764683 1.118927 4.178828 3.318421 2.177746 5.345381 6.295280 5.755430 4.939016 5.117000 7.153454 7.379967 6.083707 7.883657 6.260472 7.337307 9.243553 3.044358 2.553525 3.777780 2.602815 0.000000 7.206598 3.431103 6.919530 8.639480 2.124445 5.203917 6.192814 7.619850 2.671461 3.403248 1.107295 4.064328 3.859369 2.176084 4.857193 6.367514 4.813715 5.662251 3.888440 6.120842 5.915124 4.596999 6.605185 7.051278 7.890608 7.539483 2.365704 3.038448 4.227992 3.773666 1.800605 0.000000 9.589903 2.062664 9.207442 10.574004 3.438698 5.388780 6.589767 7.128031 4.659076 2.189116 3.855638 5.073521 1.101969 3.331843 5.871893 6.335570 6.403075 5.401877 5.956107 7.698433 8.140169 6.951393 8.496199 6.314260 7.101566 10.729099 5.513831 4.920545 2.556911 2.477169 4.107718 4.893582 0.000000 7.866630 2.124208 7.416789 8.879909 2.754742 5.259753 5.947875 7.091689 4.129452 2.177923 3.282954 4.537799 1.110950 2.675390 5.028437 6.067020 5.181326 5.711426 4.502294 6.427483 6.527307 5.320833 7.030298 6.793153 7.388371 9.066911 4.742110 4.763899 2.480280 3.096703 4.002878 4.072501 1.808667 0.000000 7.266952 2.122870 6.574502 8.610043 2.758289 6.207463 6.933897 8.425617 4.117502 3.284450 2.180028 5.123136 2.675391 1.111290 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2.185129 5.281663 1.097740 3.452942 3.415064 2.180229 3.942071 6.527812 6.852706 5.858228 2.381105 3.689670 3.478462 4.352773 4.107395 2.956437 5.016717 3.597144 3.317220 4.681081 5.292073 0.000000 5.031757 8.483685 6.216997 5.141280 5.886504 4.596242 2.491628 4.694819 5.171153 6.525942 7.090303 4.057359 7.503208 7.990980 2.666721 3.801697 2.168900 5.948709 3.442662 1.093992 3.414787 3.932821 2.184010 6.539312 5.966291 5.770430 5.009972 6.008815 5.885889 7.245886 7.785416 6.918612 8.198168 7.083559 7.611946 8.951068 6.660766 4.340187 0.000000 2.930355 6.227611 2.592426 4.378225 4.673382 6.598797 5.907459 8.231319 4.996216 5.783240 4.981324 5.245504 5.958783 5.200175 4.725320 6.906173 3.463172 7.757761 2.196165 3.933301 2.169706 1.095482 3.454043 8.962794 9.131258 3.866637 4.432597 6.037688 5.877453 6.757075 6.038565 4.431439 6.969908 5.260175 4.359175 5.838165 7.802573 2.540832 5.026422 0.000000 2.954632 9.487375 4.436192 2.693347 7.157514 6.859302 4.932454 7.227971 6.724343 8.018232 8.092025 5.995835 8.692278 8.760005 4.680931 6.269865 3.463551 8.238490 3.940667 2.192133 2.176553 3.457168 1.095156 8.981293 8.493392 3.761379 6.275736 7.698084 7.550461 8.903054 8.970198 7.682664 9.507408 8.042453 8.118558 9.611993 8.802475 5.034787 2.548295 4.339473 0.000000 11.724394 7.577596 12.259350 12.380366 6.020417 3.376394 5.195400 3.427668 5.274925 5.425524 6.985787 4.680063 6.721222 8.012049 5.579114 3.862594 7.044978 2.153698 7.792654 7.921018 9.829494 9.196321 9.304879 1.091886 2.203126 12.339982 6.158166 4.714135 4.978629 4.824547 6.621353 7.627701 6.662325 7.380634 8.601243 8.770560 2.539884 7.415245 7.626675 9.894634 10.064700 0.000000 11.447829 9.097095 12.229822 11.776078 7.192716 3.846499 4.511438 2.079220 6.347766 6.698853 8.443411 5.208571 7.971508 9.459784 5.483052 3.295477 6.887956 3.433110 7.980478 7.352254 9.588068 9.289461 8.751023 2.201675 1.094697 12.161864 7.110675 6.153536 5.909708 6.466059 8.357518 8.971013 7.948512 8.337978 9.804553 10.370980 4.375593 7.922828 6.747408 10.169342 9.288619 2.545198 0.000000 2.472847 10.432629 3.766345 2.986952 8.252832 8.801371 7.399229 9.726607 7.843167 9.483970 8.670760 7.677671 10.069588 9.323190 6.718599 8.612668 5.382813 10.086685 5.178967 4.651498 3.153788 4.154976 3.482630 11.053758 10.849799 1.098507 7.000272 8.722310 9.370181 10.316113 9.521918 7.891595 11.066767 9.471315 8.654034 9.883372 10.387976 6.101571 5.288647 4.458004 3.299656 12.070698 11.742598 0.000000 2.473631 9.356255 2.985339 3.764306 7.463381 8.711822 7.698204 10.060217 7.261805 8.783545 7.607665 7.434852 9.216964 8.126960 6.730303 8.816431 5.382853 9.917309 4.724970 5.113254 3.157019 3.572536 4.084384 11.042915 11.066278 1.098464 6.347294 8.129080 8.868542 9.610330 8.475118 6.734625 10.268626 8.640828 7.436814 8.548504 10.034230 5.412501 5.991193 3.462335 4.344323 12.005375 12.048071 1.832099 0.000000 2.440302 10.808330 3.063569 3.051954 9.007715 10.092120 8.783021 11.184534 8.857403 10.238487 9.244709 8.865428 10.583777 9.644999 7.978490 10.007995 6.554416 11.367959 6.025714 5.980992 3.942711 4.743845 4.694947 12.420393 12.294851 1.099018 8.010259 9.781619 10.222297 11.136348 10.167749 8.428850 11.594011 9.888753 8.851124 10.094738 11.580110 6.820941 6.749923 4.644944 4.561868 13.427816 13.226318 1.824035 1.824356 0.000000 C18H20N4O3S 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 0 352.2825999999997 AuxInfo=1/0/N:26,24,19,20,22,23,25,18,10,11,13,14,9,17,21,12,15,16,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:46SOO1O1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s5;s5;s6s9;s2s10;s2s11;s7s12;s6s7s8;s15;s6;s17;s17;s1;s19s21;s20s21;s18;s8s24;s1;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2485748 0.1036181 0.0775721 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= 20100 NPrTT= 102080 LenC2= 16406 LenP2D= 50170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.43D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1538.23477448576 -1537.13963326828 1.095141217484 -1535.94385843133 1.195774836955 -1538.49081355154 -2.546955120212 -1538.78436869481 -0.293555143273 -1538.86349658239 -0.079127887584 -1538.90529605848 -0.041799476088 -1538.90987265000 -0.004576591519 -1538.91069392398 -0.000821273977 -1538.91119616874 -0.000502244765 -1538.91130130539 -0.000105136643 -1538.91133384391 -0.000032538526 -1538.91133916113 -0.000005317217 -1538.91139286341 -0.000053702278 -1538.91140465703 -0.000011793622 -1538.91139573726 0.000008919772 -1538.91140685650 -0.000011119240 -1538.91140725028 -0.000000393780 -1538.91140726423 -0.000000013954 -1538.91140726651 -0.000000002272 -1538.91140726660 -0.000000000095 -1538.91140726671 -0.000000000112 -1538.91140726665 0.000000000067 -1538.91140727 23 1.532533225500e+03 -8.418906248049e+03 2.939511885903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 1.04D+03 2.08D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.35D+02 4.74D+00. 138 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.28D+00 1.32D-01. 138 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.03D-03 3.86D-03. 107 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.35D-07 5.85D-05. 16 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.19D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 4.39D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 678 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.106 -40.108 269.750 -0.126 20.213 160.611 746.320 -58.971 577.580 26.794 72.395 296.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7802S Thu Nov 2 20:42:31 2017 -88.28568 -18.77383 -18.75184 -18.75164 -14.10749 -14.03040 -14.02469 -14.00808 -10.01058 -9.99249 -9.97097 -9.96883 -9.96695 -9.96206 -9.95715 -9.95605 -9.95479 -9.94904 -9.94540 -9.94529 -9.94363 -9.94265 -9.93435 -9.93423 -9.92545 -9.92476 -7.87783 -5.89757 -5.89580 -5.89499 -0.98430 -0.95681 -0.94857 -0.88445 -0.86994 -0.86513 -0.86358 -0.80740 -0.75041 -0.74350 -0.71942 -0.71794 -0.70125 -0.69904 -0.67908 -0.63766 -0.62162 -0.61061 -0.60698 -0.59024 -0.57312 -0.56980 -0.53852 -0.52311 -0.51012 -0.49027 -0.48526 -0.47664 -0.46862 -0.44892 -0.44305 -0.44006 -0.43881 -0.43465 -0.42912 -0.42598 -0.42464 -0.41723 -0.41220 -0.40361 -0.39731 -0.39292 -0.38858 -0.38476 -0.38288 -0.37271 -0.36976 -0.36462 -0.35859 -0.34546 -0.34142 -0.33620 -0.33323 -0.32666 -0.32379 -0.28023 -0.27306 -0.25136 -0.24566 -0.24060 -0.23530 -0.23257 -0.22896 -0.22638 -0.22469 -0.22004 -0.21725 -0.19994 -0.11166 -0.08338 -0.06626 -0.06173 -0.05767 -0.01932 -0.00267 0.01033 0.01802 0.04035 0.04433 0.04612 0.06793 0.07272 0.07404 0.08144 0.08378 0.09047 0.09537 0.09556 0.09959 0.10181 0.11065 0.11522 0.12026 0.13092 0.13271 0.13782 0.14028 0.14241 0.14852 0.15076 0.15490 0.15646 0.16188 0.17012 0.17428 0.17771 0.18157 0.18793 0.19383 0.19831 0.20287 0.20567 0.20957 0.21667 0.21702 0.22417 0.22836 0.23556 0.24062 0.24632 0.25289 0.25702 0.26570 0.27417 0.27687 0.27950 0.29110 0.29589 0.29917 0.30322 0.31175 0.31343 0.31460 0.31932 0.32485 0.32925 0.33132 0.33658 0.34008 0.34215 0.34774 0.35349 0.36046 0.36284 0.36587 0.37528 0.38334 0.38597 0.39597 0.39772 0.40005 0.40615 0.41745 0.42388 0.42604 0.43155 0.43543 0.45399 0.46145 0.46915 0.47333 0.47643 0.48245 0.49895 0.50098 0.51866 0.53254 0.53451 0.54895 0.55237 0.56809 0.57709 0.58785 0.59606 0.60549 0.61714 0.62113 0.63402 0.64505 0.64831 0.64910 0.66169 0.68342 0.69594 0.70208 0.71058 0.72080 0.72346 0.73710 0.74611 0.76454 0.78032 0.78566 0.80130 0.80656 0.81791 0.82333 0.83743 0.84816 0.86838 0.87381 0.87826 0.88554 0.89337 0.89707 0.91021 0.91872 0.92958 0.95069 0.96074 0.96983 0.98337 0.98610 0.99662 1.01306 1.02158 1.03955 1.04206 1.04627 1.05518 1.06645 1.07775 1.08822 1.09349 1.10096 1.11011 1.12000 1.15406 1.15746 1.16125 1.17168 1.20117 1.21348 1.23667 1.25165 1.28550 1.31962 1.33479 1.38284 1.41217 1.42467 1.44092 1.47771 1.48960 1.52018 1.54608 1.58744 1.69749 5.06458 5.09832 5.12153 7.38705 22.30340 22.36014 22.44170 22.45434 22.48884 22.50775 22.51337 22.53669 22.56128 22.56910 22.58749 22.61324 22.64313 22.64971 22.66340 22.71599 22.72870 22.77647 31.43947 31.49322 31.51151 31.56829 41.42560 41.44847 41.50882 191.63309 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 S O O O N N N N 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 0.916992 -0.241619 -0.555220 -0.548797 -0.096262 -0.270273 -0.026893 0.069257 -0.524010 -0.338041 -0.344662 0.369531 -0.327023 -0.320460 -0.062458 -0.106748 0.327078 -0.143791 -0.385581 -0.364117 -0.116892 -0.285732 -0.266151 -0.192817 -0.332866 -0.743151 0.258691 0.216778 0.236758 0.186138 0.200457 0.214396 0.221644 0.202130 0.198430 0.221712 0.255758 0.312025 0.292661 0.289073 0.286190 0.240053 0.254887 0.266492 0.263621 0.292811 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 S O O O N N N N C C C C C C C C C C C C C C C C C C 0.916992 -0.241619 -0.555220 -0.548797 -0.096262 -0.270273 -0.026893 0.069257 -0.048541 0.084855 0.070191 0.369531 0.096750 0.099682 -0.062458 -0.106748 0.327078 0.111966 -0.073556 -0.071455 -0.116892 0.003341 0.020039 0.047236 -0.077978 0.079774 0.00000 3.07863422e+00 6.50045803e-01 2.85520096e+00 4.18106177e+02 -4.01081091e+01 2.69749579e+02 -1.26169897e-01 2.02127073e+01 1.60611040e+02 -5.8304 -0.0007 -0.0003 0.0009 4.0447 7.2242 21.7536 32.5899 32.7404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7159 32.1821 32.5523 42.8352 58.7376 60.9781 85.8030 91.3445 127.0483 130.1999 155.2625 161.2571 167.7561 174.4664 223.3715 233.9825 246.4810 257.1443 282.8841 294.5826 314.7925 323.5013 333.8366 336.1344 377.7147 388.3346 398.3823 418.3568 430.3318 438.2141 466.7611 472.8334 519.6585 571.2708 573.5989 586.2187 596.5595 605.0550 614.9170 625.9041 683.9754 689.9677 741.4883 747.7562 756.2252 767.2911 779.0045 786.1334 799.1224 810.8945 845.8497 861.0715 867.9554 882.1475 886.8408 901.9471 911.1102 943.8086 963.0424 969.1184 992.5899 993.6264 995.8564 1004.5677 1020.7801 1025.0469 1025.8339 1030.8414 1053.8282 1054.5144 1084.4186 1097.9633 1106.1380 1114.5535 1120.5524 1129.3607 1149.3692 1177.5486 1191.2450 1192.4904 1207.2108 1238.7731 1262.5083 1279.0083 1289.9468 1298.5321 1302.5924 1328.1213 1339.6647 1343.6050 1356.0877 1361.5867 1371.4709 1372.6292 1384.9092 1396.1068 1407.7145 1411.8394 1420.2936 1425.3182 1445.9296 1448.7369 1454.3243 1459.1183 1464.1508 1471.9640 1477.5688 1493.0295 1528.2444 1582.6211 1598.0798 1600.6007 2842.5328 2857.1443 2875.4047 2958.6880 2964.2825 3007.5386 3020.4187 3028.8538 3038.1596 3086.3646 3089.8191 3093.3496 3148.8839 3149.6901 3149.8520 3166.6130 3171.9465 3178.6765 3182.8335 3196.0589 5.5215 4.9922 5.0060 4.3784 5.1820 5.0775 4.5407 4.6641 4.2503 4.1829 1.5796 3.7464 2.8458 6.5442 3.7857 3.7059 4.6660 2.4708 4.0604 5.0444 4.7481 5.3660 4.3159 3.3372 5.5915 4.7556 1.9385 3.0766 7.8212 4.7790 4.0686 3.5474 3.7807 3.7524 6.0669 6.3989 3.5653 4.1564 4.2751 6.3286 7.0870 5.4719 4.5450 4.3815 4.9085 1.8425 2.9560 11.2457 5.1210 3.8262 1.5766 4.6889 1.4573 1.9145 1.8448 1.3521 2.4738 1.3604 1.8279 1.8441 1.9530 1.7861 4.0537 1.8800 2.5566 1.5053 2.2662 2.9596 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