Gaussian 09 GINC-KIMIK2073 CBGUSER 000227165 EM64L-G09RevD.01 8-Jan-2018 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 375.2035031999997 0 1 AuxInfo=1/0/N:27,25,22,13,21,24,19,18,12,16,23,20,15,14,17,26,28,1,9,10,11,8,5,2,4,3,6,7/CRV:3.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,27.1,28.1/rA:47FOOOOO1O1NN2N2NCCCC3CC3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s8s12;s3s12;s8;s4s14;s8s10;s9s15;s15;s9s17;s5s16;s18;s1s19;s22s23;s19;s6s11s20;s24;s7s10s11;s12;s13;s13;s14;s16;s21;s21;s22;s2;s3;s25;s25;s25;s4;s27;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20327.inp" -scrdir="/scratch/" chk=000227165.chk nprocshared=4 mem=3800MB #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 000227165 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 19 16 16 16 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 24 25 25 25 27 27 27 23 12 37 14 38 16 42 21 47 26 28 13 15 17 18 20 17 28 26 28 46 13 14 29 30 31 16 32 18 19 21 33 20 22 23 25 26 34 35 24 36 24 27 39 40 41 43 44 45 1.3422 1.4282 0.9721 1.4269 0.9725 1.429 0.9726 1.4243 0.9725 1.219 1.2332 1.4653 1.4123 1.39 1.4038 1.2935 1.3005 1.3783 1.3748 1.3951 1.0161 1.5333 1.5417 1.09 1.101 1.0827 1.5405 1.0971 1.4099 1.4075 1.5279 1.096 1.5041 1.4032 1.3974 1.4971 1.4936 1.0917 1.0942 1.3914 1.0883 1.3884 1.4909 1.08 1.0991 1.0922 1.0951 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 16 21 13 13 15 18 17 26 26 28 2 2 2 13 13 14 8 8 8 12 12 30 3 3 3 12 12 16 8 8 18 4 4 4 14 14 21 8 8 10 9 9 15 15 15 23 9 9 17 5 5 5 16 16 34 18 18 24 1 1 19 22 22 23 19 19 19 39 39 40 6 6 11 24 24 24 43 43 44 7 7 10 2 3 4 5 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 37 38 42 47 15 17 17 20 28 28 46 46 13 14 29 14 29 29 12 30 31 30 31 31 12 16 32 16 32 32 18 19 19 14 21 33 21 33 33 10 20 20 15 22 22 23 25 25 17 26 26 16 34 35 34 35 35 24 36 36 19 24 24 23 27 27 39 40 41 40 41 41 11 20 20 43 44 45 44 45 45 10 11 11 107.597 107.4638 107.4157 107.5291 121.0651 118.7872 120.1477 119.6765 123.5343 126.0453 117.107 116.8477 108.555 109.2644 105.0905 112.6433 110.2187 110.7636 110.0185 107.2753 115.7935 105.4426 117.6506 98.9543 109.6379 108.6583 107.1264 113.0239 109.7942 108.4184 118.5559 123.564 117.8801 109.0671 108.4853 106.7315 112.3574 110.0267 109.9964 124.9338 117.4991 117.567 122.1889 117.5248 120.2863 121.3863 125.364 113.2497 121.9318 116.6913 121.3769 108.7717 107.0784 106.9827 113.2326 111.4314 109.0635 120.7772 119.2411 119.9816 120.3115 119.6085 120.0801 119.5901 120.0093 120.4006 114.6432 110.9441 112.1056 100.5427 115.6775 101.3207 127.5227 120.6046 111.8726 111.8804 110.4581 110.1283 107.2703 108.0056 108.9947 121.1681 119.228 119.6038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 42 42 42 47 47 47 15 15 15 17 17 17 13 13 17 17 13 13 15 15 20 20 18 18 28 28 17 17 28 28 46 46 26 26 46 46 2 2 2 14 14 14 29 29 29 2 2 2 13 13 13 29 29 29 3 3 3 12 12 12 32 32 32 8 8 19 19 8 8 18 18 4 4 4 14 14 14 33 33 33 8 8 10 10 9 9 15 15 15 15 25 25 15 15 15 23 23 23 9 9 17 17 18 18 36 36 1 1 19 19 22 22 22 23 23 23 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 12 12 12 14 14 14 16 16 16 21 21 21 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 20 20 17 17 28 28 26 26 26 26 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 13 14 29 12 16 32 14 21 33 16 34 35 12 30 31 12 30 31 18 19 18 19 10 20 10 20 15 22 17 26 8 20 7 11 6 20 6 20 7 10 7 10 8 30 31 8 30 31 8 30 31 3 16 32 3 16 32 3 16 32 4 21 33 4 21 33 4 21 33 9 22 9 22 23 25 23 25 5 34 35 5 34 35 5 34 35 9 26 9 26 24 36 24 36 1 24 1 24 39 40 41 39 40 41 6 11 6 11 23 27 23 27 22 27 22 27 43 44 45 43 44 45 71.1282 -165.6759 -46.7818 -179.9293 -55.9568 60.9799 -179.6299 -56.9526 61.5371 61.2235 -61.4781 -178.2917 -89.9948 155.7947 46.445 90.0202 -24.1902 -133.5399 -179.9106 0.0745 0.0741 -179.9407 -0.0544 179.8992 179.9605 -0.0859 -0.0167 179.9959 0.003 179.9933 179.9699 0.0164 -179.9824 -0.0047 -179.9718 0.0713 -0.0304 -179.9873 179.9321 -0.046 -0.0094 -179.9875 -58.6618 56.7133 165.8016 -179.8 -64.4249 44.6634 55.9379 171.3131 -79.5986 -179.0817 59.5376 -61.6476 -58.349 -179.7297 59.0851 65.6125 -55.7682 -176.9535 57.0162 -63.308 173.7718 178.9486 58.6244 -64.2959 -59.0906 -179.4149 57.6649 -0.0214 179.9656 179.9926 -0.0204 -179.9678 0.0735 0.0175 -179.9412 60.7949 179.7059 -56.9036 -178.545 -59.634 63.7565 -55.6078 63.3033 -173.3062 0.0484 -179.9414 -179.9945 0.0157 179.9956 -0.0865 0.008 179.9259 -179.9531 -0.0018 0.0102 179.9616 63.1792 176.2039 -71.3184 -116.7824 -3.7577 108.72 -0.0061 179.9542 179.9843 -0.0554 0.0081 179.958 -179.9091 0.0407 179.9404 -0.0092 -0.0112 -179.9609 9.8826 129.3073 -110.2474 -170.168 -50.7433 69.702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 110391 LenC2= 17674 LenP2D= 54444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.48D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00221 0.00338 0.00360 0.00460 0.00602 0.00681 0.00804 0.01243 0.01414 0.01431 0.01520 0.01586 0.01640 0.01647 0.01736 0.01799 0.01832 0.01894 0.01994 0.02031 0.02115 0.02139 0.02211 0.02242 0.02282 0.02990 0.04040 0.04186 0.04347 0.04505 0.04863 0.04921 0.05329 0.05436 0.05702 0.06018 0.06160 0.06339 0.06818 0.07158 0.07240 0.07316 0.07438 0.07752 0.07779 0.08424 0.10307 0.11309 0.13662 0.14634 0.14975 0.15469 0.15728 0.15842 0.15973 0.16012 0.16037 0.16067 0.16198 0.16316 0.16632 0.17092 0.17770 0.17947 0.20384 0.21017 0.21778 0.22262 0.22704 0.23140 0.23476 0.23702 0.24377 0.24638 0.24692 0.24807 0.24964 0.25000 0.25039 0.25151 0.26070 0.26704 0.28196 0.28879 0.30237 0.30973 0.31712 0.32141 0.32497 0.33340 0.33432 0.33666 0.33829 0.34092 0.34161 0.34190 0.34231 0.34296 0.34395 0.34569 0.34692 0.34926 0.35011 0.35200 0.35736 0.36529 0.37113 0.38720 0.40076 0.40437 0.41815 0.42116 0.42624 0.43671 0.44639 0.44831 0.44956 0.45842 0.46501 0.46754 0.47742 0.48686 0.49333 0.51789 0.52687 0.53369 0.54372 0.55991 0.65064 0.66276 0.78685 0.88957 0.94223 1.23704 RFO step: Lambda=-1.33680005D-08. 1 2 0.00048901 0.00000016 0.00000015 0.00000005 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 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 2.66323 2.73805 1.94768 2.77406 1.88973 2.79541 1.88413 2.80571 1.87184 2.37432 2.37535 2.84933 2.68594 2.65367 2.62118 2.51312 2.53239 2.65910 2.66067 2.69297 1.93892 2.93800 2.91942 2.10067 2.09221 2.07327 2.92047 2.10162 2.74397 2.70970 2.91001 2.09000 2.76330 2.69129 2.66487 2.86760 2.84090 2.08754 2.08351 2.63967 2.06571 2.68708 2.85540 2.07960 2.08064 2.08423 2.08183 2.08830 2.08776 1.87276 1.81986 1.84678 1.90467 2.13554 2.02803 2.09590 2.06235 2.10550 2.22671 2.03680 2.01967 1.97867 1.85680 1.93666 1.88595 1.90435 1.89884 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0.00005 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00006 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00003 0.00006 -0.00003 -0.00005 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00009 -0.00002 0.00009 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00003 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0.00000 -0.00006 -0.00004 0.00002 -0.00005 0.00001 0.00089 0.00094 0.00093 0.00083 0.00087 0.00087 2.66320 2.73805 1.94772 2.77401 1.88972 2.79540 1.88412 2.80576 1.87186 2.37434 2.37536 2.84936 2.68595 2.65368 2.62119 2.51314 2.53240 2.65913 2.66071 2.69296 1.93892 2.93803 2.91940 2.10069 2.09222 2.07328 2.92046 2.10165 2.74396 2.70968 2.91000 2.09002 2.76330 2.69129 2.66488 2.86764 2.84089 2.08754 2.08351 2.63969 2.06572 2.68710 2.85541 2.07956 2.08065 2.08423 2.08184 2.08829 2.08778 1.87277 1.81984 1.84687 1.90461 2.13550 2.02805 2.09589 2.06235 2.10549 2.22671 2.03677 2.01971 1.97865 1.85684 1.93668 1.88590 1.90434 1.89885 2.06931 1.84408 1.87512 1.86941 1.90394 1.89585 1.89750 1.91056 1.91598 1.96447 1.90267 1.87235 2.03620 2.17202 2.07491 1.82263 1.89297 1.92652 2.00406 1.90322 1.91237 2.06364 2.05285 2.16483 2.14485 2.02762 2.11063 2.01581 2.20534 2.05716 2.15416 2.07118 2.05720 1.89096 1.94803 1.82277 1.93273 1.93735 1.92910 2.12005 2.03793 2.12517 2.03817 2.01755 2.22691 2.01031 2.15763 2.11477 1.94175 1.91021 1.99937 1.88605 1.85491 1.86679 2.13004 2.18107 1.97208 1.93302 1.93877 1.94313 1.89168 1.89330 1.86150 2.14374 2.09949 2.03991 0.41087 2.48118 -1.73927 -2.80451 -0.65213 1.39875 -2.76019 -0.61549 1.47976 1.41785 -0.71464 -2.79927 -1.99652 2.19174 0.17016 1.37760 -0.71732 -2.73891 -2.68031 0.47251 0.21999 -2.91038 -0.33583 2.74279 3.03267 -0.17189 -0.02527 3.10216 0.08106 -3.10008 3.07056 -0.00370 -3.13713 0.01444 3.13773 -0.00397 -0.00727 3.13421 3.14069 -0.01062 0.00247 3.13435 -1.34563 0.73621 2.78512 2.88410 -1.31725 0.73167 0.82220 2.90404 -1.33023 2.95893 0.83921 -1.23601 -1.19400 2.96946 0.89424 0.87141 -1.24832 2.95965 0.79905 -1.27154 2.85831 2.91132 0.84073 -1.31261 -1.27901 2.93358 0.78024 -0.12364 3.03278 3.00738 -0.11938 -3.02669 0.22376 0.12636 -2.90638 0.84674 2.98856 -1.14503 2.87742 -1.26395 0.88565 -1.25731 0.88451 3.03410 0.01607 -3.08627 3.09071 -0.01163 -3.10151 0.03245 0.02621 -3.12301 3.12693 -0.05211 -0.11379 2.99036 0.58942 2.67247 -1.51469 -2.44103 -0.35797 1.73805 0.05168 -3.08980 -3.12725 0.01446 0.04968 -3.12485 -3.08390 0.02476 3.06717 -0.04238 -0.03736 3.13628 -0.00233 2.10084 -2.11048 3.10443 -1.07558 0.99628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003400 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.058864e-08 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 24 25 25 25 27 27 27 23 12 37 14 38 16 42 21 47 26 28 13 15 17 18 20 17 28 26 28 46 13 14 29 30 31 16 32 18 19 21 33 20 22 23 25 26 34 35 24 36 24 27 39 40 41 43 44 45 1.4093 1.4489 1.0307 1.468 1.0 1.4793 0.997 1.4847 0.9905 1.2564 1.257 1.5078 1.4213 1.4043 1.3871 1.3299 1.3401 1.4071 1.408 1.4251 1.026 1.5547 1.5449 1.1116 1.1072 1.0971 1.5454 1.1121 1.452 1.4339 1.5399 1.106 1.4623 1.4242 1.4102 1.5175 1.5033 1.1047 1.1025 1.3969 1.0931 1.4219 1.511 1.1005 1.101 1.1029 1.1017 1.1051 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 16 21 13 13 15 18 17 26 26 28 2 2 2 13 13 14 8 8 8 12 12 30 3 3 3 12 12 16 8 8 18 4 4 4 14 14 21 8 8 10 9 9 15 15 15 23 9 9 17 5 5 5 16 16 34 18 18 24 1 1 19 22 22 23 19 19 19 39 39 40 6 6 11 24 24 24 43 43 44 7 7 10 2 3 4 5 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 37 38 42 47 15 17 17 20 28 28 46 46 13 14 29 14 29 29 12 30 31 30 31 31 12 16 32 16 32 32 18 19 19 14 21 33 21 33 33 10 20 20 15 22 22 23 25 25 17 26 26 16 34 35 34 35 35 24 36 36 19 24 24 23 27 27 39 40 41 40 41 41 11 20 20 43 44 45 44 45 45 10 11 11 107.3013 104.2705 105.813 109.1297 122.3577 116.1973 120.0863 118.1637 120.6361 127.581 116.7001 115.7187 113.3696 106.3869 110.9623 108.0567 109.1113 108.7955 118.5634 105.6606 107.4334 107.1093 109.0873 108.6243 108.7215 109.465 109.778 112.5559 109.0138 107.2779 116.6646 124.4504 118.882 104.4293 108.4592 110.3795 114.8209 109.0484 109.5735 118.2379 117.62 124.0347 122.8923 116.1712 120.9314 115.4988 126.3584 117.8631 123.4234 118.6699 117.8694 108.3436 111.615 104.44 110.7354 111.0024 110.5281 121.4704 116.7638 121.7643 116.7787 115.5965 127.5933 115.1818 123.6232 121.1678 111.2502 109.4477 114.5606 108.0643 106.2737 106.9602 122.0446 124.9641 112.9914 110.7541 111.0816 111.3341 108.3841 108.4793 106.6567 122.828 120.291 116.8786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 38 42 42 42 47 47 47 15 15 15 17 17 17 13 13 17 17 13 13 15 15 20 20 18 18 28 28 17 17 28 28 46 46 26 26 46 46 2 2 2 14 14 14 29 29 29 2 2 2 13 13 13 29 29 29 3 3 3 12 12 12 32 32 32 8 8 19 19 8 8 18 18 4 4 4 14 14 14 33 33 33 8 8 10 10 9 9 15 15 15 15 25 25 15 15 15 23 23 23 9 9 17 17 18 18 36 36 1 1 19 19 22 22 22 23 23 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 12 12 12 14 14 14 16 16 16 21 21 21 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 20 20 17 17 28 28 26 26 26 26 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 13 14 29 12 16 32 14 21 33 16 34 35 12 30 31 12 30 31 18 19 18 19 10 20 10 20 15 22 17 26 8 20 7 11 6 20 6 20 7 10 7 10 8 30 31 8 30 31 8 30 31 3 16 32 3 16 32 3 16 32 4 21 33 4 21 33 4 21 33 9 22 9 22 23 25 23 25 5 34 35 5 34 35 5 34 35 9 26 9 26 24 36 24 36 1 24 1 24 39 40 41 39 40 41 6 11 6 11 23 27 23 27 22 27 22 27 43 44 45 43 44 23.5361 142.1578 -99.6587 -160.6943 -37.3722 80.1342 -158.1426 -35.2643 84.7871 81.2724 -40.9086 -160.3494 -114.3846 125.5826 9.7543 78.9309 -41.1019 -156.9302 -153.5866 27.0616 12.5958 -166.756 -19.2304 157.1543 173.7632 -9.852 -1.452 177.7368 4.6352 -177.6373 175.9211 -0.2131 -179.7414 0.8218 179.7781 -0.2188 -0.4234 179.5797 179.9409 -0.6072 0.1407 179.5926 -77.0969 42.1878 159.5816 165.2492 -75.4661 41.9277 47.1101 166.3948 -76.2114 169.5429 48.0927 -70.8083 -68.4013 170.1485 51.2475 49.9397 -71.5105 169.5885 45.7772 -72.8573 163.7628 166.8031 48.1685 -75.2114 -73.2864 168.079 44.6991 -7.0709 173.778 172.3187 -6.8325 -173.428 12.814 7.2336 -166.5244 48.5066 171.2235 -65.6167 164.8548 -72.4283 50.7315 -72.0461 50.6708 173.8306 0.9335 -176.8111 177.0898 -0.6548 -177.7073 1.854 1.4985 -178.9402 179.1619 -2.9848 -6.5222 171.3312 33.7764 153.1267 -86.7743 -139.8503 -20.5 99.599 2.9625 -177.0407 -179.1829 0.8139 2.8445 -179.0387 -176.6947 1.4221 175.7378 -2.4295 -2.1373 179.6954 -0.1849 120.3158 -120.9752 177.8233 -61.676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.2035031999997 AuxInfo=1/0/N:27,25,22,13,21,24,19,18,12,16,23,20,15,14,17,26,28,1,9,10,11,8,5,2,4,3,6,7/CRV:3.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,27.1,28.1/rA:47FOOOOO1O1NN2N2NCCCC3CC3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s8s12;s3s12;s8;s4s14;s8s10;s9s15;s15;s9s17;s5s16;s18;s1s19;s22s23;s19;s6s11s20;s24;s7s10s11;s12;s13;s13;s14;s16;s21;s21;s22;s2;s3;s25;s25;s25;s4;s27;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610093 0.000000 5.771689 3.668660 0.000000 8.085250 4.259160 2.781015 0.000000 7.672682 4.564608 4.248672 2.796802 0.000000 8.233988 6.188482 9.007316 10.410862 10.345512 0.000000 9.510431 4.419414 7.228171 7.926233 8.811675 4.595971 0.000000 4.860851 2.826075 4.282664 6.224169 6.618631 4.834095 4.662066 0.000000 5.539395 4.926487 7.032268 8.827355 8.673495 2.697297 5.290370 2.833267 0.000000 7.239084 2.905707 5.496533 6.750060 7.459128 4.103833 2.275892 2.386193 3.584655 0.000000 8.622666 4.866343 7.844529 8.962783 9.336766 2.327484 2.268698 4.176618 3.550100 2.397022 0.000000 5.551924 1.428161 2.427228 3.805621 4.349250 6.792062 5.343313 2.456919 5.034647 3.478848 5.672078 0.000000 5.161062 2.405055 2.938168 4.978097 5.826741 6.149537 4.945189 1.465332 4.298290 2.848750 5.097544 1.533297 0.000000 6.362959 2.422658 1.426901 2.419365 3.782340 8.230915 6.149565 3.840148 6.540772 4.590993 6.896915 1.541680 2.558888 0.000000 3.668060 3.865491 4.845822 6.978033 7.003051 5.004720 5.891910 1.412308 2.463125 3.649810 4.987603 3.306291 2.505511 4.679587 0.000000 7.159351 2.954633 2.411565 1.428972 2.400799 9.101427 6.972749 5.027449 7.507516 5.633601 7.777813 2.570538 3.937349 1.540496 5.761361 0.000000 6.081797 3.014978 5.334703 6.934282 7.346515 3.720038 3.472217 1.390033 2.448119 1.300522 2.788902 3.261028 2.457869 4.625399 2.428728 5.714819 0.000000 4.137247 4.783264 6.237990 8.251030 8.039266 4.101028 6.122113 2.426086 1.403805 4.080984 4.709794 4.520491 3.781097 5.978277 1.409851 6.968043 2.784595 0.000000 2.376393 4.501715 4.459616 6.795558 6.737890 6.355199 7.139834 2.484707 3.720831 4.865989 6.383236 3.564469 2.947761 4.671963 1.407520 5.696722 3.739508 2.413438 0.000000 6.322115 4.223106 6.689176 8.295615 8.392177 2.360200 3.997050 2.474911 1.293465 2.400860 2.377130 4.562828 3.826350 6.017612 2.796107 7.006974 1.504084 2.332746 4.198946 0.000000 6.503998 3.567036 2.958927 2.400212 1.424315 9.365663 7.926843 5.327277 7.543994 6.366724 8.374740 3.057123 4.474612 2.549181 5.714859 1.527921 6.170354 6.841990 5.423444 7.278849 0.000000 3.626274 5.982700 7.092794 9.182223 8.725250 4.901151 7.489847 3.716447 2.400060 5.482990 5.932458 5.602514 4.944713 7.003279 2.439685 7.915950 4.187661 1.403203 2.775893 3.585910 7.571494 0.000000 1.342187 5.761104 5.601406 7.905607 7.549281 6.892639 8.337307 3.757555 4.197393 6.087124 7.326222 4.868449 4.345076 5.932513 2.445893 6.828547 4.873536 2.795060 1.397363 5.001583 6.325874 2.402459 0.000000 2.360229 6.401454 6.827212 9.032914 8.507846 6.272485 8.490936 4.237936 3.687123 6.345801 7.135816 5.750420 5.175270 6.987834 2.826307 7.858787 5.054665 2.429660 2.413553 4.759207 7.348404 1.391439 1.388440 0.000000 2.674514 4.431192 3.243989 5.753562 5.988542 7.561166 7.558680 3.055109 5.039194 5.324711 7.224198 3.160226 2.743795 3.817038 2.580968 4.857831 4.444164 3.832789 1.497060 5.273919 4.620342 4.266078 2.417717 3.720970 0.000000 7.772369 5.102998 7.927272 9.298149 9.412652 1.218961 3.558181 3.852040 2.374760 2.886209 1.374759 5.722477 5.071143 7.114054 4.289350 8.023954 2.613902 3.687263 5.690517 1.493606 8.398960 4.770100 6.439769 6.056159 6.752437 0.000000 2.808533 7.820132 8.081594 10.269172 9.549344 7.296551 9.909780 5.728608 4.894953 7.803582 8.427891 7.155728 6.637456 8.337745 4.317147 9.127804 6.506141 3.792689 3.782769 6.071859 8.470289 2.496752 2.499080 1.490856 4.910670 7.258765 0.000000 8.442084 3.931931 6.799975 7.806943 8.468869 3.608393 1.233157 3.661243 4.057596 1.378294 1.395084 4.751292 4.225779 5.802804 4.785849 6.715353 2.360411 4.913077 6.093221 2.764170 7.491072 6.269307 7.226724 7.303259 6.668177 2.468462 8.705283 0.000000 4.847738 2.009525 2.740510 4.107902 3.989849 6.921784 6.117915 2.679576 4.929287 4.148480 6.129348 1.089964 2.166609 2.180878 3.070578 2.797684 3.646229 4.229121 3.088530 4.711097 2.690975 5.120398 4.234206 5.127523 2.753818 5.966138 6.453560 5.397694 0.000000 6.189245 2.566079 3.324284 5.091007 6.323031 6.174730 4.221378 2.077864 4.728366 2.403041 4.769645 2.112378 1.100973 2.775494 3.353277 4.191038 2.512483 4.479348 3.962585 3.994809 5.040875 5.742511 5.351074 6.106996 3.752099 5.014804 7.582166 3.699189 3.028555 0.000000 4.790902 3.387024 2.648782 5.124034 6.188885 6.894715 5.783570 2.168005 4.877351 3.736367 5.947685 2.250380 1.082738 2.813612 2.809282 4.289092 3.295619 4.161554 2.833565 4.563890 4.781521 5.157749 4.167749 5.165258 2.266002 5.860964 6.562017 5.094558 2.726126 1.659984 0.000000 7.195256 2.691990 2.040040 2.646570 4.552280 8.319655 5.669115 4.145355 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3.870095 3.898595 6.151925 10.090396 2.563558 2.555201 1.511014 5.040327 7.380563 0.000000 8.502866 3.622849 6.764895 7.744061 7.944352 3.671602 1.256979 3.659410 4.204533 1.407136 1.425060 4.420576 4.123006 5.684212 4.834565 6.385737 2.386983 5.004768 6.137786 2.875573 6.729814 6.386651 7.231757 7.422376 6.685463 2.541760 8.871800 0.000000 5.702707 2.118372 2.606538 4.082458 4.259972 7.199938 5.456171 2.816224 5.466537 3.627147 5.901525 1.111629 2.187368 2.174635 3.607240 2.901916 3.613037 4.922821 3.707933 4.922658 2.782430 6.023932 5.074338 6.136353 3.023817 6.031116 7.541695 4.915539 0.000000 6.210833 2.613613 3.566424 5.132620 6.415787 6.004146 4.384114 2.097737 4.517352 2.530268 4.666245 2.157721 1.107152 2.839593 3.264797 4.175447 2.566727 4.282217 3.982155 3.840227 5.045443 5.525330 5.250201 5.966007 4.098726 4.829543 7.417729 3.746628 3.069328 0.000000 4.659734 3.408808 2.504064 4.812729 6.202530 6.871817 5.939757 2.113850 4.711001 3.799676 5.934860 2.176333 1.097125 2.586443 2.608729 4.107386 3.338286 3.949163 2.666331 4.468151 4.788319 4.918189 3.941203 4.951549 2.463333 5.780539 6.325288 5.169289 2.616462 1.790339 0.000000 7.126626 2.727762 2.120524 2.709656 4.605914 8.435798 5.851090 4.151836 6.908106 4.497265 6.832862 2.177851 2.655682 1.112130 5.143371 2.155503 4.847146 6.445073 5.275301 6.249241 3.513841 7.561712 6.588677 7.658691 4.604806 7.213441 9.026798 5.632256 3.085690 2.552946 2.714971 0.000000 8.718645 2.611528 3.394965 2.133282 2.796431 9.327606 5.868525 5.487350 8.209475 5.153334 7.400961 2.934622 4.230881 2.174232 6.625872 1.105981 5.880378 7.909730 6.818727 7.338213 2.176158 9.127802 8.201861 9.298275 5.982159 8.072097 10.710897 6.027750 3.475025 4.258422 4.630830 2.375977 0.000000 7.976368 2.657497 3.750550 3.414483 2.152453 8.883155 6.018170 5.140985 7.666569 5.043682 7.184185 2.824904 4.365604 2.969033 6.076786 2.190027 5.553890 7.313919 6.173829 6.896433 1.104681 8.455449 7.498346 8.585516 5.281958 7.689930 9.958808 5.973061 2.509574 4.886895 4.855734 3.860515 2.466932 0.000000 7.140007 3.766684 2.827468 2.759056 2.058252 9.805980 7.450245 5.455325 8.107837 6.063445 8.348324 3.191721 4.550202 2.806322 6.082535 2.191794 6.260460 7.452853 5.759211 7.585115 1.102546 8.395412 6.967258 8.228983 4.527282 8.628875 9.474208 7.213756 2.673734 5.262408 4.626142 3.853172 3.097402 1.813871 0.000000 4.563557 7.831471 8.115575 10.556570 11.219229 4.808574 7.999252 4.593706 2.542699 6.103656 6.140127 7.132672 5.918631 8.275059 3.467762 9.620882 4.786696 2.150650 3.971673 3.870167 9.751994 1.093129 3.398560 2.180315 5.469930 4.825640 2.828304 6.742469 6.979926 6.330719 5.903961 8.503346 10.048344 9.368319 9.407258 0.000000 7.472699 1.030670 4.400063 5.188979 5.450214 5.780136 2.888328 2.864071 5.031112 1.633106 3.892135 2.012427 2.461105 3.204728 4.252989 3.801448 2.581967 5.144613 5.116630 3.956191 4.184030 6.535236 6.469300 7.147956 5.081796 4.529197 8.657585 2.602975 2.650392 2.383325 3.520358 3.363651 3.564844 3.559800 4.698966 7.253260 0.000000 6.427380 4.317123 1.000000 2.012661 4.019918 10.026787 7.936089 5.231889 8.013099 6.290135 8.689940 3.262230 3.917488 1.969427 5.742887 2.405915 6.313821 7.186050 5.245524 7.644275 3.160001 8.018451 6.373487 7.699244 4.005453 8.845292 8.873470 7.581776 3.417780 4.394645 3.446931 2.461360 3.381094 3.994613 2.849330 9.080045 5.135652 0.000000 3.722592 4.067837 2.853165 5.148279 5.625400 7.548619 6.989219 2.955001 5.186062 4.811635 6.840898 2.770036 2.788420 3.401456 2.840679 4.406801 4.200946 4.189027 2.173541 5.159096 4.255825 4.888322 3.345688 4.599080 1.100479 6.542494 5.853710 6.175440 2.065201 3.887224 2.510231 4.220464 5.227027 4.256976 3.633510 5.943945 4.374173 3.712032 0.000000 2.298212 5.811098 3.819100 6.258256 6.926337 8.502410 8.600894 4.168676 5.831477 6.331182 8.177500 4.450274 4.167922 4.801855 3.467795 5.830991 5.493777 4.568861 2.151168 6.174127 5.693563 4.753695 2.583571 3.972253 1.101025 7.645094 4.888999 7.686039 3.831089 5.196882 3.531923 5.513993 6.756529 5.859022 4.875773 5.816738 6.081597 4.498381 1.781780 0.000000 3.256343 4.856047 2.479044 5.107106 6.357349 8.228055 7.770221 3.478190 5.675377 5.544234 7.604140 3.415491 2.962702 3.485012 3.193046 4.750374 4.875046 4.528334 2.215961 5.794550 5.059719 5.030815 3.149713 4.505658 1.102925 7.245000 5.625113 6.944978 3.214315 3.847106 2.066155 3.982318 5.613620 5.344810 4.452887 6.118840 5.171976 3.250464 1.762880 1.771205 0.000000 8.936851 4.773485 3.430991 0.997041 2.123690 11.411863 8.332440 7.030064 9.865390 7.322852 9.676698 4.472983 5.714358 3.223090 7.847352 1.996531 7.776120 9.266636 7.578242 9.217856 2.403478 10.274484 8.814315 10.111121 6.345188 10.168570 11.362405 8.365381 4.610250 6.006405 5.678784 3.651056 2.525340 3.431839 2.734314 11.300700 5.789079 2.761657 5.705297 6.795380 5.825523 0.000000 3.899695 9.533350 8.936535 11.540132 12.316257 7.287494 10.299168 6.316086 4.930971 8.229868 8.574489 8.562516 7.400138 9.469560 4.942942 10.831064 6.890135 4.098739 4.700161 6.222446 10.902170 2.678180 3.464394 2.162536 5.965914 7.294231 1.101659 9.049364 8.269295 7.963519 7.056365 9.771121 11.449926 10.694266 10.340680 2.489465 9.140561 9.801998 6.712988 5.895610 6.572174 12.256361 0.000000 2.839754 9.349558 8.095571 10.736890 11.779758 8.274983 10.648138 6.264058 5.627104 8.431408 9.203904 8.196665 7.036483 8.842424 4.885382 10.232311 7.134925 4.501687 4.238502 6.791401 10.408766 3.289371 2.888959 2.169241 5.255153 8.055367 1.105081 9.440519 7.942803 7.627165 6.448001 9.109155 10.944092 10.381266 9.772892 3.600152 9.109756 8.866008 6.194846 5.075916 5.648656 11.470267 1.789629 0.000000 2.747156 9.303524 8.267287 10.855679 11.495014 8.220384 10.659317 6.332318 5.624345 8.454483 9.186821 8.195463 7.253527 8.990815 4.915959 10.246479 7.154436 4.515533 4.221746 6.782269 10.160535 3.295592 2.862374 2.172184 5.153763 8.025161 1.104796 9.447407 7.724530 8.011497 6.798668 9.449260 10.993756 10.039302 9.459496 3.596453 9.085951 9.060605 5.919204 4.786029 5.837024 11.484682 1.790469 1.772479 0.000000 9.651419 5.690837 8.749122 9.830070 9.933777 2.539971 2.509490 5.163963 4.493893 3.321541 1.026033 6.430354 5.954824 7.739700 6.020800 8.466839 3.761430 5.689166 7.430658 3.365302 8.739633 6.878548 8.284374 8.131411 8.252543 2.081660 9.441242 2.086278 6.823160 5.576979 6.925109 7.664278 8.092174 7.916656 9.188985 6.905588 4.673970 9.603887 7.841460 9.193978 8.623624 10.445190 9.375643 10.094130 10.068276 0.000000 9.918141 4.451560 4.980889 3.250457 0.990534 10.992848 7.545963 7.304089 9.914330 7.010967 9.104255 4.771940 6.307130 4.273095 8.278869 2.803458 7.695132 9.564251 8.280044 9.082237 2.037018 10.702290 9.590724 10.760594 7.217900 9.780718 12.101902 7.785520 4.682948 6.637558 6.678176 4.906053 2.753147 2.321545 2.870884 11.639312 5.406955 4.751256 6.275985 7.696610 7.072144 2.673600 12.891875 12.441169 12.157650 9.733570 0.000000 0.1910558 0.1268782 0.0796077 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= 303 303 305 305 305 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 21321 NPrTT= 110391 LenC2= 17381 LenP2D= 53321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.77D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 300 301 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1427.00609309303 -1427.05143171415 -0.045338621124 -1426.89422008244 0.157211631713 -1424.96951529524 1.924704787206 -1424.96949101581 0.000024279430 -1423.55879213652 1.410698879290 -1420.89966831041 2.659123826108 -1417.28409996753 3.615568342879 -1426.91963806288 -9.635538095356 -1425.03071890007 1.888919162813 -1427.48876265555 -2.458043755476 -1427.57472102104 -0.085958365496 -1427.61252176450 -0.037800743460 -1427.61811429032 -0.005592525814 -1427.61961919685 -0.001504906536 -1427.61988044012 -0.000261243268 -1427.61999915998 -0.000118719862 -1427.62002525029 -0.000026090303 -1427.62003276516 -0.000007514874 -1427.62003364903 -0.000000883866 -1427.62003370023 -0.000000051209 -1427.62003371047 -0.000000010235 -1427.62003371170 -0.000000001229 -1427.62003371179 -0.000000000095 -1427.62003371165 0.000000000142 -1427.62003371 25 1.423268020206e+03 -8.848764295971e+03 3.244321561513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 498073600 MDV= 497865851 LenX= 497865851 LenY= 497764286 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. 9.08531141e-01 -2.11957839e+00 3.38874684e-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 9 8 8 8 8 8 8 7 7 7 7 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 0.020332691 -0.036017691 -0.005930098 0.019805481 0.024434035 0.009787695 -0.014548597 -0.027351891 -0.009889920 0.007218190 0.001480913 -0.031875178 0.032426393 -0.005164136 0.011971199 -0.052540271 0.004364546 0.022354554 0.008102576 0.041782329 -0.007031778 -0.001126881 -0.008148253 -0.006639195 -0.013289023 -0.035583322 0.008672587 0.031164291 0.001685023 -0.019028548 -0.019222750 0.006381963 0.008411187 0.006277399 -0.011664560 -0.009279005 0.006827558 0.033722344 -0.017420541 0.003218608 0.016536382 0.009657091 0.008873752 -0.001540361 -0.002830988 -0.019754088 -0.002164112 0.007941108 -0.045672098 0.003286458 0.018587379 -0.020441302 0.015009681 0.007397953 0.029008465 -0.007713347 -0.010404988 0.030107785 -0.006473266 -0.012608579 -0.014633879 -0.003827225 -0.005936708 -0.000253437 -0.000981601 0.000280867 -0.027774726 0.049410227 0.008234710 -0.023441309 -0.015789781 0.010284803 0.011105391 -0.028320114 -0.008431997 0.041215343 -0.013091592 -0.016897893 -0.004373108 -0.006975886 0.000030591 0.010443768 -0.011067642 -0.004514746 0.004672798 -0.016878204 0.000054294 -0.005475438 0.010589415 0.006497862 0.000339585 -0.013953723 0.006045607 -0.003961653 0.012848349 0.000989093 -0.011777223 0.005355534 0.007817246 -0.013959562 -0.002529464 -0.001155681 0.002182495 -0.002323745 -0.003390205 -0.002709568 0.002696974 0.000708969 -0.012564981 0.002885004 0.009188290 0.016658712 0.001329390 -0.004965503 0.006897337 0.014809059 -0.003620542 -0.004917812 -0.006801347 0.002173360 0.005876112 0.009198969 -0.002654753 0.013943568 -0.001885150 0.009630740 -0.003902401 0.001270652 0.001935304 0.002094731 -0.006927915 -0.002218909 0.003003247 -0.006738456 0.003889320 -0.002929761 0.008596434 0.000546268 -0.002526405 0.012239105 0.013637680 0.052540271 0.015503438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.69998988260 -1427.69999810371 -0.000008221110 -1427.69999800434 0.000000099368 -1427.69999814301 -0.000000138671 -1427.69999815889 -0.000000015876 -1427.69999816323 -0.000000004338 -1427.69999816333 -0.000000000098 -1427.69999816336 -0.000000000030 -1427.69999816342 -0.000000000068 -1427.69999816 9 1.421332676835e+03 -8.744929275770e+03 3.193722491574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 498073600 MDV= 497865851 LenX= 497865851 LenY= 497764286 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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0.059215 0.065478 0.070016 0.077522 0.084948 0.087235 0.091867 0.095697 0.097335 0.109298 0.114353 0.119727 0.120604 0.123173 0.129352 0.129733 0.137218 0.140440 0.143026 0.151779 0.153943 0.155782 0.157889 0.164025 0.166598 0.172262 0.175889 0.184602 0.186230 0.196214 0.199923 0.201957 0.213501 0.214866 0.217722 0.222364 0.225493 0.227709 0.236076 0.242642 0.248238 0.251043 0.257090 0.270069 0.282510 0.285302 0.286306 0.293335 0.294925 0.302483 0.308562 0.311603 0.312306 0.319862 0.323708 0.326286 0.328903 0.337421 0.344825 0.345844 0.347313 0.352130 0.360299 0.368765 0.382350 0.385321 0.393253 0.396183 0.397903 0.406229 0.411268 0.415668 0.421407 0.429153 0.433551 0.438859 0.446408 0.456846 0.459742 0.463011 0.478824 0.488800 0.499128 0.501155 0.502630 0.515345 0.518153 0.534858 0.541871 0.551424 0.560057 0.563826 0.577989 0.584645 0.596461 0.611463 0.623231 0.630890 0.632045 0.647379 0.659196 0.666225 0.671184 0.699560 0.703782 0.712964 0.730421 0.754290 0.764135 0.771578 0.779200 0.780922 0.789638 0.797315 0.803651 0.815555 0.819534 0.826310 0.837113 0.848443 0.851814 0.866292 0.871746 0.880868 0.898369 0.902522 0.905862 0.922866 0.935159 0.941090 0.950460 0.955206 0.962711 0.978196 0.979188 0.985505 0.990280 0.998894 1.017091 1.027475 1.035855 1.043893 1.050305 1.053665 1.064870 1.073809 1.080201 1.093033 1.102698 1.107833 1.133705 1.139924 1.157859 1.173549 1.186547 1.201326 1.227041 1.237035 1.252593 1.262958 1.264846 1.296936 1.327231 1.363831 1.368252 1.376346 1.450188 1.463712 1.494138 1.574643 1.637699 1.649777 1.686672 1.696434 1.772946 1.799535 1.908857 22.246527 22.339955 22.406480 22.439535 22.509510 22.525423 22.543646 22.546613 22.570763 22.595684 22.614393 22.617344 22.632917 22.639060 22.644857 22.681215 22.755284 31.433497 31.475564 31.516308 31.536425 41.460570 41.507088 41.519396 41.533180 41.536566 41.598227 52.958992 37.167447 29.119222 29.118694 29.117055 29.118088 29.117250 29.116984 22.045842 22.043537 22.044455 22.044246 15.958282 15.955976 15.954605 15.955230 15.954822 15.951990 15.952902 15.954405 15.956205 15.959053 15.954397 15.958352 15.958411 15.958446 15.952772 15.955800 15.954681 3.659951 2.210312 2.582978 1.946314 2.351289 2.525150 2.488627 2.511938 2.214088 2.186258 2.112008 1.703981 1.600833 1.848441 1.713888 1.703328 1.641783 1.679024 1.638522 1.705110 1.767895 1.787606 1.746071 1.772487 1.588033 1.666074 1.472736 1.647937 2.034344 1.549524 1.499298 1.691626 1.586448 1.660001 1.392939 1.571561 1.644545 1.586702 1.266874 1.585597 1.483086 1.498395 1.470722 1.501459 1.085140 1.578267 2.274256 1.863862 1.810521 2.102309 1.766240 1.503706 1.700888 1.405294 1.529929 1.499696 1.845571 1.834969 1.567937 1.978591 2.251908 1.937743 1.831310 1.926633 1.993701 2.169793 2.182816 1.697447 2.404019 2.105710 1.981541 2.178037 2.392504 2.276716 2.194355 1.949889 1.809453 1.635050 2.132155 2.157546 2.035913 2.373911 2.062444 2.142009 1.936325 1.473792 1.332934 1.658391 1.481720 1.805698 1.555851 1.813181 1.837112 1.591099 1.825885 1.409298 1.658752 1.905274 1.662303 2.024069 2.037329 1.661123 1.610261 1.647860 1.342023 1.176658 1.611374 1.959412 1.726694 1.820776 1.379578 1.651278 1.741971 1.476369 1.633253 1.594119 1.693913 1.662819 1.619586 1.538302 1.427577 1.516358 1.709217 1.496641 1.903353 1.875203 2.098095 1.931842 1.889525 1.724470 2.162208 1.960166 2.003887 1.842668 1.796120 1.873545 1.790258 1.591508 2.170238 1.623379 1.853171 1.742418 1.789404 2.374945 2.111711 2.190747 1.866846 1.898462 2.041566 2.245384 1.926919 2.557286 2.115660 1.968109 2.340511 2.175483 2.172939 2.063556 1.880949 2.298617 2.073311 2.244750 2.350375 2.582699 2.005665 2.450958 2.163957 2.352730 2.194112 2.039792 2.156672 2.939333 2.111225 2.056542 2.635463 2.200882 2.376969 2.484518 2.452656 2.711007 2.319759 2.415008 2.364755 2.203867 2.284021 2.209516 2.347729 2.277556 2.329521 2.462413 2.487015 2.360086 2.529176 2.648173 2.508782 2.693907 2.426206 2.711071 2.709101 2.796619 2.723480 2.537757 2.994130 2.650231 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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 1.13099 0.86131 1.02711 0.91628 1.34261 1.19014 1.38271 0.44412 0.37924 0.50023 1.13229 0.85949 0.93578 0.92308 1.15979 0.99911 1.29627 0.36451 0.28616 0.51535 1.13231 0.85951 0.93756 0.92755 1.09414 1.03326 1.32110 0.32465 0.33875 0.51782 1.13232 0.85953 0.93847 0.92454 0.98252 1.29746 1.16271 0.24672 0.51738 0.43750 1.13237 0.85949 0.94592 0.91190 1.06363 1.06078 1.30629 0.36969 0.28583 0.52689 1.13256 0.85911 0.98008 0.85969 1.03456 1.31755 1.01249 0.20557 0.43969 0.35612 1.13255 0.85915 0.97905 0.84904 1.26795 1.07349 1.02878 0.40477 0.23732 0.37054 1.15924 0.83093 0.82481 0.75814 1.00733 0.96868 1.08138 0.17507 0.00831 0.36283 1.15982 0.83012 0.89753 0.77972 1.17490 0.93826 0.78855 0.21378 -0.13049 0.23245 1.15954 0.83051 0.85408 0.78856 1.11564 0.91327 0.96606 0.38608 -0.07736 0.35221 1.15922 0.83104 0.83466 0.72798 0.97911 0.99692 1.13489 0.10407 0.17761 0.45795 1.17443 0.81404 0.74101 0.55017 0.87074 0.78189 0.89726 0.03596 0.03634 0.14712 1.17432 0.81403 0.73256 0.71802 0.77619 0.98435 0.87569 0.03905 0.24091 0.13943 1.17445 0.81399 0.74246 0.57390 0.88811 0.73000 0.92761 0.04087 0.00840 0.17441 1.17435 0.81383 0.75905 0.38589 0.91774 0.83809 0.81651 -0.08118 -0.06111 0.19622 1.17445 0.81401 0.74516 0.54188 0.76746 0.94064 0.83758 0.05078 0.22328 0.01842 1.17435 0.81401 0.77478 0.26058 0.90471 0.86450 0.79553 0.02827 -0.05123 0.18670 1.17430 0.81390 0.76051 0.38605 0.88096 0.90461 0.82330 0.12447 -0.03580 0.21924 1.17431 0.81391 0.74849 0.40947 0.92075 0.88453 0.79965 -0.09114 -0.07111 0.23150 1.17429 0.81392 0.76264 0.45440 0.89065 0.89991 0.81448 0.13184 0.02142 0.20807 1.17440 0.81419 0.74292 0.62714 0.74418 0.95163 0.89370 0.09592 0.23888 0.12757 1.17437 0.81391 0.75394 0.59589 0.95774 0.90692 0.75245 0.21385 0.14754 0.21233 1.17453 0.81368 0.77688 0.42478 0.88706 0.75960 0.83160 0.03798 0.03961 0.19292 1.17436 0.81396 0.75640 0.39024 0.89269 0.93077 0.77328 -0.21488 -0.07749 0.21920 1.17415 0.81425 0.72039 0.74954 0.84412 0.96092 0.94184 0.11421 0.21919 0.24194 1.17450 0.81396 0.78995 0.21761 0.87287 0.86798 0.75816 0.05169 0.13312 0.16109 1.17417 0.81433 0.72281 0.73051 0.92757 0.87601 0.93693 0.21995 0.15030 0.22524 1.17447 0.81428 0.79063 0.20116 0.83592 0.88154 0.78077 0.18776 0.09748 0.16664 0.51728 0.28781 0.50525 0.22501 0.51119 0.22002 0.51562 0.26436 0.51431 0.23832 0.51176 0.23120 0.51349 0.24950 0.50936 0.19896 0.44348 0.12248 0.46535 0.15646 0.50985 0.25619 0.50756 0.23100 0.50252 0.21414 0.46961 0.15731 0.50973 0.25723 0.50518 0.24575 0.50520 0.24519 0.48102 0.15254 0.48583 0.16125 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 F O O O O O O N N N N 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 -0.174725 -0.471826 -0.486641 -0.499153 -0.462787 -0.197424 -0.202647 -0.176724 0.115356 -0.288588 -0.403461 -0.048965 -0.494545 -0.074196 0.240607 -0.113652 0.247803 -0.051528 0.179648 -0.171631 -0.410531 -0.528949 0.061350 0.341463 -0.780533 0.159071 -0.777821 0.069345 0.194913 0.269734 0.268782 0.220027 0.247372 0.257040 0.237014 0.291683 0.434040 0.378192 0.233960 0.261441 0.283334 0.373081 0.233040 0.249065 0.249610 0.366433 0.352922 0.00000 1.75688322e-01 -1.99228200e+00 -2.56209226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4466 -5.0639 -0.6512 5.1251 -180.5070 -165.6986 -162.5881 16.8206 7.8883 0.7343 -10.9091 3.8993 7.0098 16.8206 7.8883 0.7343 61.1752 -77.7081 -31.9806 -62.9049 7.9290 -16.7248 -24.9216 20.5797 -9.4372 15.4886 -9835.5539 -6586.9389 -647.4750 -5.8160 165.5193 -336.8547 -425.0321 9.5024 -403.0096 -2060.8354 -1734.5362 -1129.8986 16.9842 86.7339 -181.3147 0 -1427.6999982 4.772E-9 8.817E-6 -8.1106568,2.8990225,5.2116343,12.5057411,5.8647247,0.5459325 C01 [X(C17H19F1N4O6)] 0.1756883 -1.992282 -0.2562092 @ -0.000003837 0.000005826 0.000001893 -0.000008481 0.000019080 0.000010534 -0.000015075 0.000015682 0.000001034 0.000004306 0.000007189 0.000009302 0.000006224 -0.000011502 0.000005278 -0.000017878 0.000003741 -0.000000839 0.000005561 0.000007554 0.000008872 -0.000003243 0.000010012 0.000007596 -0.000003473 0.000000176 -0.000000922 0.000007995 -0.000000444 0.000011822 0.000003675 0.000013512 -0.000000980 0.000022938 -0.000022231 -0.000008604 0.000010040 0.000004400 -0.000008584 -0.000002037 -0.000018740 0.000002842 -0.000015715 -0.000015239 0.000010688 -0.000003617 -0.000010582 -0.000002269 -0.000009204 -0.000002067 -0.000013194 0.000001874 -0.000007892 0.000003517 0.000004757 0.000001576 -0.000001582 0.000003608 0.000008910 -0.000006783 -0.000002827 0.000010633 -0.000007247 0.000000752 0.000006356 0.000009799 0.000002348 -0.000003755 -0.000006734 -0.000004938 -0.000005230 -0.000000710 0.000012860 0.000032261 0.000023525 0.000019388 -0.000019029 0.000022462 -0.000002375 -0.000001983 -0.000002159 -0.000008786 -0.000004756 -0.000017116 -0.000001937 0.000000935 0.000002026 -0.000006763 0.000000724 0.000002165 0.000004247 -0.000004445 -0.000006456 0.000000071 0.000003139 -0.000010830 -0.000005226 0.000005664 -0.000001023 0.000002488 -0.000002114 -0.000002180 0.000002517 -0.000001088 -0.000003992 -0.000000129 -0.000001040 0.000000726 0.000002749 -0.000000950 -0.000008362 0.000001440 0.000002426 0.000001768 0.000001486 -0.000018753 -0.000014175 0.000003463 -0.000003273 0.000001449 -0.000007633 -0.000006985 -0.000005522 -0.000002885 -0.000004423 -0.000014286 0.000000009 0.000000497 0.000001008 0.000003157 -0.000003083 0.000005538 -0.000000422 -0.000000980 0.000006115 -0.000002174 -0.000001050 0.000003734 0.000000702 0.000011341 -0.000009142 375.2035031999997 AuxInfo=1/0/N:27,25,22,13,21,24,19,18,12,16,23,20,15,14,17,26,28,1,9,10,11,8,5,2,4,3,6,7/CRV:3.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,27.1,28.1/rA:47FOOOOO1O1NN2N2NCCCC3CC3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s8s12;s3s12;s8;s4s14;s8s10;s9s15;s15;s9s17;s5s16;s18;s1s19;s22s23;s19;s6s11s20;s24;s7s10s11;s12;s13;s13;s14;s16;s21;s21;s22;s2;s3;s25;s25;s25;s4;s27;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227165 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H19FN4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.2035031999997 0 1 AuxInfo=1/0/N:27,25,22,13,21,24,19,18,12,16,23,20,15,14,17,26,28,1,9,10,11,8,5,2,4,3,6,7/CRV:3.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,27.1,28.1/rA:47FOOOOO1O1NN2N2NCCCC3CC3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s8s12;s3s12;s8;s4s14;s8s10;s9s15;s15;s9s17;s5s16;s18;s1s19;s22s23;s19;s6s11s20;s24;s7s10s11;s12;s13;s13;s14;s16;s21;s21;s22;s2;s3;s25;s25;s25;s4;s27;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22747.inp" -scrdir="/scratch/" chk=000227165-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 000227165 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 19 16 16 16 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000410 0.000065 0.124477 0.025263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.497850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2702.1740956419 318 748 318 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2035031999997 AuxInfo=1/0/N:27,25,22,13,21,24,19,18,12,16,23,20,15,14,17,26,28,1,9,10,11,8,5,2,4,3,6,7/CRV:3.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,27.1,28.1/rA:47FOOOOO1O1NN2N2NCCCC3CC3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s8s12;s3s12;s8;s4s14;s8s10;s9s15;s15;s9s17;s5s16;s18;s1s19;s22s23;s19;s6s11s20;s24;s7s10s11;s12;s13;s13;s14;s16;s21;s21;s22;s2;s3;s25;s25;s25;s4;s27;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.452032 0.000000 5.713638 3.680489 0.000000 8.303128 4.213618 2.641532 0.000000 9.181801 4.450563 4.304480 2.731858 0.000000 8.390341 6.760897 9.066091 10.724045 10.985387 0.000000 9.593692 3.778141 7.222176 7.781165 7.854847 4.658461 0.000000 4.919691 3.295572 4.243027 6.278205 6.990756 4.893572 4.694924 0.000000 5.536642 5.777653 7.016333 9.126382 9.661888 2.865234 5.460782 2.849063 0.000000 7.258408 2.629161 5.430889 6.653691 7.022633 4.178628 2.340463 2.355524 3.687750 0.000000 8.656707 4.917860 7.810064 9.033724 9.224946 2.331999 2.327616 4.139699 3.647646 2.413293 0.000000 6.146353 1.448912 2.448969 3.788284 4.461689 7.005815 4.882427 2.632930 5.427356 3.125644 5.524821 0.000000 5.353027 2.510698 2.974010 4.895104 5.968216 6.139804 4.870356 1.507802 4.296140 2.742122 4.978358 1.554725 0.000000 6.639065 2.397717 1.467970 2.390812 3.850164 8.409990 5.974740 3.906460 6.751353 4.458366 6.868201 1.544891 2.508550 0.000000 3.688228 4.599733 4.751861 7.105093 7.844424 5.144230 5.965192 1.421336 2.493980 3.655144 5.009064 3.705561 2.566640 4.819891 0.000000 7.874496 2.793480 2.460759 1.479268 2.452511 9.427018 6.426393 5.185890 7.996641 5.326474 7.683882 2.570362 3.904019 1.545448 6.156306 0.000000 6.125156 3.385441 5.361221 7.060496 7.550725 3.720635 3.544270 1.404263 2.459510 1.340085 2.736897 3.321858 2.472830 4.716300 2.448119 5.820089 0.000000 4.155237 5.688206 6.195757 8.521945 9.182421 4.249382 6.239164 2.445607 1.387068 4.131792 4.758048 5.003725 3.815831 6.199724 1.452044 7.522488 2.791779 0.000000 2.401174 5.204295 4.323107 6.872155 7.694363 6.524343 7.202606 2.526287 3.772168 4.864486 6.414316 4.014094 3.094583 4.820629 1.433909 6.141171 3.780778 2.485130 0.000000 6.328622 4.814538 6.667722 8.500032 8.939329 2.450209 4.131898 2.452379 1.329888 2.475403 2.428147 4.749066 3.780260 6.139573 2.803871 7.272205 1.462278 2.331068 4.226772 0.000000 7.892366 3.187529 3.149092 2.449917 1.484718 9.629377 6.800756 5.512052 8.198832 5.696774 7.964716 3.013707 4.520332 2.599575 6.365062 1.539913 6.124599 7.704164 6.267681 7.511991 0.000000 3.648197 7.018569 7.061332 9.535000 10.242023 5.081772 7.631603 3.762197 2.386370 5.555369 6.009359 6.205154 5.011444 7.290926 2.502521 8.643457 4.215315 1.424172 2.880658 3.603892 8.777646 0.000000 1.409319 6.604935 5.518050 8.121309 8.959202 6.988027 8.367383 3.748599 4.130445 6.051212 7.299791 5.422950 4.449903 6.165340 2.405348 7.484645 4.846540 2.747025 1.410186 4.942153 7.567655 2.379785 0.000000 2.395757 7.457226 6.809189 9.394726 10.187668 6.455658 8.635288 4.314321 3.684998 6.422062 7.215087 6.425110 5.309063 7.315890 2.900458 8.668641 5.109835 2.461013 2.541083 4.787103 8.764021 1.396853 1.421942 0.000000 2.759575 4.864187 3.170804 5.709491 6.527471 7.700729 7.590200 3.149302 5.101243 5.311494 7.230724 3.494783 3.074084 3.963535 2.634145 5.143227 4.512400 3.916930 1.517468 5.305374 5.182089 4.380490 2.508297 3.870261 0.000000 7.796685 5.510920 7.898869 9.482446 9.772968 1.256438 3.654929 3.813976 2.438644 2.923271 1.407967 5.784565 4.976201 7.183763 4.306576 8.180391 2.540375 3.712118 5.727461 1.503339 8.417156 4.821935 6.401461 6.111760 6.772587 0.000000 2.813441 8.947905 8.042510 10.662256 11.478953 7.557614 10.098596 5.823406 4.948848 7.915093 8.567871 7.873691 6.771892 8.682622 4.409590 10.028224 6.592994 3.870095 3.898595 6.151925 10.090396 2.563558 2.555201 1.511014 5.040327 7.380563 0.000000 8.502866 3.622849 6.764895 7.744061 7.944353 3.671603 1.256979 3.659410 4.204534 1.407137 1.425059 4.420576 4.123007 5.684212 4.834566 6.385737 2.386983 5.004769 6.137786 2.875574 6.729815 6.386652 7.231757 7.422376 6.685463 2.541761 8.871800 0.000000 5.702706 2.118372 2.606538 4.082457 4.259972 7.199939 5.456171 2.816225 5.466538 3.627147 5.901525 1.111629 2.187368 2.174634 3.607241 2.901916 3.613038 4.922821 3.707933 4.922658 2.782431 6.023932 5.074338 6.136353 3.023817 6.031116 7.541695 4.915539 0.000000 6.210833 2.613614 3.566423 5.132619 6.415787 6.004146 4.384114 2.097737 4.517353 2.530268 4.666245 2.157721 1.107152 2.839593 3.264797 4.175446 2.566728 4.282217 3.982154 3.840228 5.045443 5.525330 5.250201 5.966007 4.098727 4.829543 7.417730 3.746628 3.069328 0.000000 4.659733 3.408808 2.504064 4.812729 6.202531 6.871817 5.939757 2.113850 4.711001 3.799676 5.934859 2.176334 1.097125 2.586443 2.608729 4.107386 3.338287 3.949163 2.666331 4.468151 4.788320 4.918189 3.941203 4.951548 2.463334 5.780538 6.325288 5.169288 2.616462 1.790338 0.000000 7.126626 2.727762 2.120523 2.709656 4.605915 8.435798 5.851090 4.151835 6.908106 4.497265 6.832861 2.177851 2.655681 1.112130 5.143370 2.155503 4.847146 6.445073 5.275299 6.249241 3.513841 7.561711 6.588676 7.658690 4.604806 7.213441 9.026797 5.632255 3.085689 2.552945 2.714970 0.000000 8.718645 2.611528 3.394965 2.133281 2.796432 9.327606 5.868526 5.487350 8.209476 5.153334 7.400961 2.934622 4.230881 2.174231 6.625872 1.105981 5.880378 7.909730 6.818726 7.338214 2.176158 9.127802 8.201860 9.298274 5.982159 8.072097 10.710897 6.027750 3.475025 4.258422 4.630830 2.375977 0.000000 7.976368 2.657497 3.750550 3.414483 2.152453 8.883155 6.018170 5.140986 7.666570 5.043682 7.184184 2.824904 4.365604 2.969033 6.076787 2.190027 5.553891 7.313920 6.173829 6.896434 1.104681 8.455450 7.498346 8.585516 5.281959 7.689930 9.958808 5.973061 2.509574 4.886895 4.855734 3.860514 2.466932 0.000000 7.140007 3.766684 2.827469 2.759055 2.058252 9.805981 7.450245 5.455326 8.107837 6.063445 8.348324 3.191721 4.550202 2.806322 6.082535 2.191794 6.260460 7.452853 5.759211 7.585116 1.102546 8.395412 6.967258 8.228983 4.527282 8.628875 9.474208 7.213756 2.673734 5.262408 4.626143 3.853172 3.097402 1.813871 0.000000 4.563557 7.831471 8.115574 10.556569 11.219229 4.808574 7.999252 4.593706 2.542699 6.103656 6.140127 7.132672 5.918631 8.275058 3.467762 9.620881 4.786696 2.150650 3.971673 3.870167 9.751995 1.093129 3.398560 2.180315 5.469930 4.825640 2.828304 6.742469 6.979926 6.330719 5.903960 8.503345 10.048344 9.368319 9.407258 0.000000 7.472699 1.030671 4.400063 5.188979 5.450215 5.780137 2.888327 2.864072 5.031112 1.633107 3.892134 2.012427 2.461106 3.204728 4.252990 3.801449 2.581968 5.144613 5.116630 3.956191 4.184030 6.535237 6.469300 7.147957 5.081796 4.529197 8.657586 2.602975 2.650393 2.383325 3.520358 3.363651 3.564844 3.559800 4.698966 7.253260 0.000000 6.427380 4.317123 1.000000 2.012661 4.019919 10.026788 7.936089 5.231889 8.013099 6.290135 8.689939 3.262230 3.917488 1.969428 5.742887 2.405914 6.313821 7.186050 5.245524 7.644276 3.160001 8.018451 6.373487 7.699245 4.005454 8.845292 8.873471 7.581776 3.417780 4.394645 3.446932 2.461360 3.381093 3.994613 2.849330 9.080045 5.135652 0.000000 3.722591 4.067837 2.853165 5.148279 5.625401 7.548619 6.989218 2.955001 5.186062 4.811635 6.840897 2.770036 2.788420 3.401456 2.840678 4.406801 4.200946 4.189026 2.173540 5.159095 4.255825 4.888322 3.345687 4.599079 1.100479 6.542494 5.853710 6.175440 2.065202 3.887224 2.510231 4.220463 5.227027 4.256976 3.633510 5.943944 4.374174 3.712032 0.000000 2.298211 5.811098 3.819101 6.258256 6.926337 8.502410 8.600894 4.168677 5.831477 6.331182 8.177499 4.450274 4.167922 4.801856 3.467794 5.830991 5.493778 4.568861 2.151168 6.174127 5.693563 4.753695 2.583571 3.972252 1.101025 7.645093 4.888999 7.686039 3.831089 5.196882 3.531924 5.513993 6.756529 5.859023 4.875773 5.816738 6.081598 4.498382 1.781780 0.000000 3.256343 4.856047 2.479044 5.107106 6.357349 8.228055 7.770221 3.478190 5.675378 5.544234 7.604140 3.415491 2.962702 3.485012 3.193046 4.750373 4.875047 4.528334 2.215961 5.794551 5.059719 5.030816 3.149712 4.505658 1.102926 7.245000 5.625113 6.944978 3.214315 3.847106 2.066156 3.982317 5.613620 5.344810 4.452887 6.118840 5.171977 3.250464 1.762880 1.771206 0.000000 8.936851 4.773485 3.430991 0.997042 2.123691 11.411864 8.332441 7.030064 9.865391 7.322852 9.676698 4.472983 5.714359 3.223090 7.847353 1.996531 7.776121 9.266637 7.578241 9.217857 2.403479 10.274485 8.814315 10.111121 6.345189 10.168570 11.362406 8.365382 4.610250 6.006405 5.678785 3.651057 2.525341 3.431839 2.734315 11.300700 5.789079 2.761657 5.705297 6.795381 5.825523 0.000000 3.899696 9.533351 8.936535 11.540132 12.316257 7.287494 10.299167 6.316086 4.930971 8.229868 8.574488 8.562516 7.400138 9.469560 4.942942 10.831064 6.890135 4.098739 4.700161 6.222446 10.902170 2.678179 3.464394 2.162536 5.965914 7.294231 1.101659 9.049364 8.269295 7.963519 7.056365 9.771121 11.449925 10.694266 10.340680 2.489465 9.140561 9.801998 6.712987 5.895610 6.572174 12.256362 0.000000 2.839754 9.349559 8.095571 10.736890 11.779758 8.274983 10.648138 6.264058 5.627104 8.431408 9.203904 8.196665 7.036483 8.842424 4.885382 10.232311 7.134926 4.501687 4.238503 6.791401 10.408766 3.289371 2.888959 2.169241 5.255152 8.055367 1.105081 9.440520 7.942803 7.627166 6.448002 9.109155 10.944092 10.381266 9.772892 3.600152 9.109757 8.866009 6.194846 5.075916 5.648657 11.470268 1.789629 0.000000 2.747156 9.303524 8.267287 10.855678 11.495014 8.220384 10.659316 6.332318 5.624344 8.454482 9.186820 8.195463 7.253527 8.990815 4.915958 10.246478 7.154436 4.515532 4.221746 6.782268 10.160535 3.295591 2.862375 2.172183 5.153762 8.025160 1.104796 9.447407 7.724530 8.011497 6.798668 9.449259 10.993756 10.039302 9.459495 3.596453 9.085951 9.060605 5.919204 4.786029 5.837024 11.484682 1.790469 1.772479 0.000000 9.651419 5.690838 8.749122 9.830070 9.933778 2.539971 2.509490 5.163963 4.493894 3.321541 1.026034 6.430354 5.954825 7.739700 6.020801 8.466840 3.761429 5.689166 7.430658 3.365303 8.739634 6.878549 8.284374 8.131411 8.252544 2.081661 9.441242 2.086278 6.823160 5.576980 6.925109 7.664278 8.092175 7.916657 9.188986 6.905589 4.673971 9.603888 7.841461 9.193978 8.623625 10.445191 9.375643 10.094130 10.068275 0.000000 9.918141 4.451559 4.980889 3.250457 0.990534 10.992848 7.545962 7.304089 9.914330 7.010966 9.104254 4.771940 6.307130 4.273094 8.278869 2.803458 7.695132 9.564251 8.280043 9.082237 2.037017 10.702289 9.590724 10.760593 7.217900 9.780718 12.101902 7.785519 4.682947 6.637557 6.678176 4.906053 2.753147 2.321545 2.870884 11.639311 5.406955 4.751256 6.275985 7.696611 7.072143 2.673600 12.891875 12.441169 12.157650 9.733570 0.000000 C17H19FN4O6 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 0 375.2035031999997 AuxInfo=1/0/N:27,25,22,13,21,24,19,18,12,16,23,20,15,14,17,26,28,1,9,10,11,8,5,2,4,3,6,7/CRV:3.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,27.1,28.1/rA:47FOOOOO1O1NN2N2NCCCC3CC3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s8s12;s3s12;s8;s4s14;s8s10;s9s15;s15;s9s17;s5s16;s18;s1s19;s22s23;s19;s6s11s20;s24;s7s10s11;s12;s13;s13;s14;s16;s21;s21;s22;s2;s3;s25;s25;s25;s4;s27;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1910558 0.1268782 0.0796077 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= 21321 NPrTT= 110391 LenC2= 17381 LenP2D= 53321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.77D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 301 301 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1427.11949396559 -1427.05892124784 0.060572717757 -1427.13850120085 -0.079579953011 -1424.86364330626 2.274857894586 -1425.83563749385 -0.971994187585 -1427.60392941035 -1.768291916501 -1427.57415431582 0.029775094529 -1427.65904828373 -0.084893967917 -1427.69864239358 -0.039594109841 -1427.69964844779 -0.001006054217 -1427.69991629198 -0.000267844186 -1427.69993691352 -0.000020621545 -1427.69994191827 -0.000005004750 -1427.70001869913 -0.000076780859 -1427.70002325576 -0.000004556623 -1427.70001579763 0.000007458126 -1427.70002701067 -0.000011213041 -1427.70002736031 -0.000000349641 -1427.70002736579 -0.000000005477 -1427.70002736629 -0.000000000502 -1427.70002736652 -0.000000000224 -1427.70002736640 0.000000000118 -1427.70002737 22 1.421332425436e+03 -8.744928903975e+03 3.193722355530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 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= 690000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.49D+03 2.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 4.65D+02 4.29D+00. 141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.19D+00 1.47D-01. 141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.47D-03 5.02D-03. 113 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 9.67D-07 7.96D-05. 22 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 9.11D-11 9.73D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.62D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.56D-13 Solved reduced A of dimension 701 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.689 37.290 367.442 -6.548 0.102 125.306 586.277 126.395 858.889 -23.179 -0.049 207.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10465.500S Mon Jan 8 09:02:27 2018 -24.31013 -18.78262 -18.76895 -18.76876 -18.76325 -18.76263 -18.73534 -14.11709 -14.06533 -14.05964 -14.03539 -10.05449 -10.04041 -10.03948 -10.02888 -10.01434 -9.99867 -9.99010 -9.97221 -9.96986 -9.96858 -9.96465 -9.96137 -9.95768 -9.95278 -9.94928 -9.92310 -9.91509 -1.14011 -0.99963 -0.97611 -0.96975 -0.95895 -0.93963 -0.91992 -0.91437 -0.90472 -0.89271 -0.85425 -0.82708 -0.76092 -0.74424 -0.73135 -0.70494 -0.68323 -0.67460 -0.66004 -0.64667 -0.62450 -0.60344 -0.59194 -0.57885 -0.56738 -0.54175 -0.53820 -0.52687 -0.51631 -0.49413 -0.48548 -0.47707 -0.47534 -0.46765 -0.45811 -0.45338 -0.44673 -0.43999 -0.43575 -0.42237 -0.41639 -0.41289 -0.40846 -0.40248 -0.39497 -0.39315 -0.38823 -0.38397 -0.38214 -0.37856 -0.37569 -0.37032 -0.36619 -0.36405 -0.35669 -0.35408 -0.34538 -0.34205 -0.32849 -0.31538 -0.30002 -0.29862 -0.29156 -0.29075 -0.26542 -0.25954 -0.25467 -0.25227 -0.25096 -0.24232 -0.23399 -0.23131 -0.22770 -0.22307 -0.21066 -0.15660 -0.09820 -0.07361 -0.05691 -0.03290 0.01088 0.01190 0.03167 0.04204 0.05016 0.05921 0.06548 0.07004 0.07752 0.08495 0.08723 0.09187 0.09569 0.09734 0.10930 0.11436 0.11972 0.12064 0.12317 0.12936 0.12973 0.13721 0.14044 0.14303 0.15178 0.15393 0.15578 0.15790 0.16403 0.16661 0.17227 0.17588 0.18461 0.18623 0.19621 0.19993 0.20196 0.21353 0.21485 0.21777 0.22232 0.22548 0.22773 0.23608 0.24262 0.24823 0.25102 0.25705 0.27008 0.28249 0.28530 0.28631 0.29332 0.29495 0.30248 0.30855 0.31164 0.31232 0.31986 0.32373 0.32623 0.32891 0.33744 0.34482 0.34585 0.34731 0.35211 0.36032 0.36877 0.38237 0.38532 0.39327 0.39616 0.39790 0.40621 0.41129 0.41566 0.42141 0.42917 0.43355 0.43886 0.44640 0.45684 0.45974 0.46300 0.47886 0.48878 0.49912 0.50114 0.50263 0.51535 0.51815 0.53484 0.54185 0.55142 0.56006 0.56382 0.57800 0.58466 0.59645 0.61148 0.62324 0.63088 0.63204 0.64739 0.65918 0.66620 0.67120 0.69958 0.70378 0.71296 0.73042 0.75430 0.76412 0.77156 0.77919 0.78093 0.78963 0.79730 0.80364 0.81557 0.81955 0.82631 0.83711 0.84845 0.85181 0.86630 0.87174 0.88087 0.89836 0.90252 0.90586 0.92286 0.93516 0.94110 0.95046 0.95521 0.96269 0.97818 0.97915 0.98550 0.99029 0.99888 1.01709 1.02748 1.03587 1.04388 1.05032 1.05368 1.06484 1.07381 1.08019 1.09304 1.10269 1.10785 1.13373 1.13992 1.15788 1.17355 1.18659 1.20132 1.22703 1.23703 1.25259 1.26297 1.26483 1.29695 1.32724 1.36384 1.36826 1.37637 1.45020 1.46372 1.49414 1.57466 1.63770 1.64977 1.68668 1.69644 1.77291 1.79952 1.90886 22.24652 22.33996 22.40647 22.43953 22.50951 22.52542 22.54365 22.54661 22.57076 22.59568 22.61440 22.61734 22.63291 22.63906 22.64486 22.68121 22.75528 31.43349 31.47557 31.51630 31.53642 41.46056 41.50709 41.51939 41.53316 41.53657 41.59823 52.95900 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 F O O O O O O N N N N 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 -0.174742 -0.471809 -0.486532 -0.499184 -0.462833 -0.197422 -0.202668 -0.176976 0.115417 -0.288607 -0.403504 -0.049080 -0.494265 -0.074672 0.240900 -0.113254 0.247933 -0.051737 0.179510 -0.171750 -0.410508 -0.528848 0.061430 0.341457 -0.780680 0.159063 -0.777836 0.069417 0.195002 0.269660 0.268745 0.220090 0.247281 0.257020 0.237004 0.291679 0.434075 0.378200 0.234014 0.261450 0.283363 0.373073 0.233051 0.249082 0.249612 0.366447 0.352932 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 F O O O O O O N N N N C C C C C C C C C C C C C C C C C -0.174742 -0.037734 -0.108332 -0.126111 -0.109900 -0.197422 -0.202668 -0.176976 0.115417 -0.288607 -0.037057 0.145922 0.044140 0.145418 0.240900 0.134026 0.247933 -0.051737 0.179510 -0.171750 0.083516 -0.237169 0.061430 0.341457 -0.001853 0.159063 -0.046091 0.069417 0.00000 -5.44392825e-01 -1.94061019e+00 5.26688482e-02 3.06689329e+02 3.72897071e+01 3.67442081e+02 -6.54780753e+00 1.01530248e-01 1.25306397e+02 -5.1045 -2.9131 -0.0006 0.0004 0.0008 4.5412 19.1642 28.0222 36.3707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9185 27.9223 36.3591 44.8079 67.1960 76.2858 90.7250 99.5341 103.4700 121.9353 127.7044 144.2062 148.5737 149.3019 175.9345 183.9615 220.9654 225.9449 236.8687 261.9854 273.1707 285.0423 288.8179 306.1182 316.4724 318.8969 344.0669 346.7726 366.4422 383.2814 387.1725 424.3015 447.1297 472.8255 475.6718 487.0206 502.7910 523.7089 528.6520 542.6139 562.4835 586.0876 597.3916 607.5739 626.7896 628.2982 636.0610 650.8151 676.3220 691.0207 707.7171 746.8578 753.7040 769.2792 793.7148 816.2460 825.9050 843.2239 869.1710 895.1053 905.5753 908.0838 944.7774 962.5411 972.5371 992.8148 1007.6758 1023.2704 1034.3830 1037.4188 1043.7831 1050.3802 1056.8787 1061.7872 1074.5092 1096.8260 1122.5705 1143.8563 1147.2756 1179.4629 1215.1300 1221.9570 1229.8791 1238.0450 1260.8960 1283.6395 1301.2497 1311.4999 1319.9828 1321.2673 1322.0635 1336.9466 1344.1622 1351.4484 1359.6724 1364.2560 1378.6042 1387.1348 1395.9376 1398.9456 1405.4732 1420.6176 1425.8145 1455.7745 1460.3466 1462.1916 1474.8971 1476.2483 1495.5788 1498.2554 1509.3310 1532.9335 1565.1394 1622.7387 1636.9385 1639.6580 2836.5640 2940.0013 2958.4347 2992.7642 3014.9366 3015.9035 3021.8539 3024.0452 3072.1613 3098.0771 3103.5582 3106.7303 3121.4872 3140.4824 3175.6773 3419.9323 3466.3840 3511.7148 3570.3520 4.7641 5.2922 7.6553 7.6542 6.5801 5.8720 3.3145 1.2871 3.4421 3.3900 4.2871 8.4416 6.9618 6.4538 2.5386 2.4822 5.7390 3.0208 4.4257 3.6224 6.2163 6.1705 5.0613 4.4143 6.4951 4.9732 3.5420 1.1327 5.6065 7.9423 6.4491 4.2308 5.1853 5.5236 4.7318 4.5540 3.8678 3.9379 6.8985 4.5005 3.4888 1.2726 5.6293 4.3029 2.8539 1.5259 4.7705 6.4605 4.4098 3.5699 5.0764 4.2920 5.4825 2.1401 5.0749 4.9662 3.6604 4.1073 3.1998 1.1274 1.4131 2.6855 5.6357 5.3302 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