Gaussian 09 GINC-KIMIK2027 CBGUSER 000250969 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27679.inp" -scrdir="/scratch/" chk=000250969.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 000250969 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 10 15 11 15 13 16 16 6 7 8 9 23 24 12 13 10 25 14 26 27 11 12 28 29 30 31 32 33 34 35 17 18 19 20 36 21 37 22 38 22 39 40 1.3871 1.4674 1.3925 1.4637 1.4642 1.3783 1.2126 1.5031 1.402 1.424 1.5367 1.1176 1.1092 1.4229 1.5016 1.3729 1.0866 1.5258 1.1082 1.1076 1.4274 1.3718 1.0873 1.1078 1.1066 1.0969 1.0962 1.0957 1.0977 1.0978 1.4817 1.4047 1.4028 1.3961 1.0934 1.397 1.0932 1.3997 1.0891 1.3991 1.089 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 13 6 6 7 5 5 5 9 9 23 5 5 12 5 5 10 6 6 6 14 14 26 1 1 8 2 2 10 7 7 11 3 3 3 7 7 29 9 9 9 31 31 32 1 1 1 2 2 34 3 3 4 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 15 16 7 8 8 9 23 24 23 24 24 12 13 13 10 25 25 14 26 27 26 27 27 8 11 11 10 12 12 11 28 28 7 29 30 29 30 30 31 32 33 32 33 33 2 34 35 34 35 35 4 17 17 18 19 19 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 106.0706 105.9031 117.7515 122.0133 117.1578 120.8284 111.1911 110.7141 110.5405 110.3522 109.909 103.9044 121.6652 121.9016 116.433 116.9376 121.069 121.9932 111.4806 109.6524 109.9209 109.9749 109.8982 105.7548 128.0789 109.8895 122.0316 109.9399 128.2403 121.8197 116.7085 121.0518 122.2359 108.804 109.2078 101.4707 113.7993 112.7899 110.0063 111.6299 111.691 111.2346 107.1404 107.4739 107.432 108.1959 107.7476 107.7633 107.9677 107.9736 116.9195 121.4192 110.5445 128.0205 118.1222 121.5157 120.3611 119.6552 119.5755 120.7692 119.6391 119.6467 120.7142 120.0111 119.9225 120.0664 120.0445 119.8936 120.0618 120.2889 119.8397 119.8714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 15 15 11 11 11 16 16 16 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 23 23 23 24 24 24 5 5 13 13 5 5 5 12 12 12 5 5 25 25 6 6 6 26 26 26 27 27 27 1 1 8 8 2 2 10 10 3 3 4 4 16 16 19 19 16 16 18 18 17 17 36 36 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 15 15 15 11 11 15 15 15 13 13 13 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 11 2 34 35 10 12 1 34 35 7 29 30 4 17 9 23 24 9 23 24 12 13 12 13 10 25 10 25 14 26 27 14 26 27 14 26 27 11 28 11 28 3 29 30 3 29 30 1 11 1 11 31 32 33 31 32 33 31 32 33 2 12 2 12 7 28 7 28 18 19 18 19 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 179.639 -0.299 0.3346 116.8314 -116.1775 0.061 179.9266 -0.2427 -116.5969 116.1331 93.1264 -31.627 -147.7545 4.7814 -176.5546 -90.0631 32.9888 147.5737 89.6794 -147.2687 -32.6838 -179.0739 0.7388 1.193 -178.9944 179.4307 -0.3988 -0.8236 179.3469 177.6817 -60.2895 55.5649 54.4223 176.4511 -67.6945 -59.5905 62.4383 178.2927 -0.7499 178.5617 179.4277 -1.2606 -111.5057 10.5012 136.7212 68.3162 -169.6768 -43.4569 -179.852 0.0794 -0.0241 179.9072 -59.1772 60.7517 -179.2187 178.9804 -61.0906 58.939 62.9527 -177.1183 -57.0888 0.155 -179.7208 -179.7875 0.3367 -179.8549 0.8423 -0.0035 -179.3063 -172.7433 7.6211 5.8094 -173.8262 -179.8143 0.066 -0.1742 179.7061 179.7786 -0.1738 0.151 -179.8014 0.0881 -179.9862 -179.7908 0.135 -0.0418 -179.9771 179.9101 -0.0252 0.0203 179.9637 -179.9053 0.0381 -0.0437 -179.9871 179.8915 -0.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12114 LenP2D= 38055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.85D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00216 0.00279 0.00424 0.00463 0.00776 0.00873 0.01446 0.01718 0.01747 0.01784 0.01950 0.02038 0.02042 0.02075 0.02087 0.02091 0.02097 0.02106 0.02108 0.02114 0.02119 0.02144 0.02208 0.02282 0.02720 0.03533 0.04016 0.04736 0.05178 0.05509 0.05571 0.06165 0.06619 0.07398 0.07909 0.08370 0.09185 0.09290 0.11528 0.11657 0.11772 0.12192 0.12748 0.13771 0.15270 0.15934 0.15948 0.15990 0.15996 0.16000 0.16001 0.16001 0.16005 0.16044 0.18036 0.21258 0.21964 0.21989 0.22062 0.22619 0.23305 0.23823 0.24088 0.24541 0.24844 0.24912 0.24987 0.25178 0.25770 0.26907 0.28985 0.29795 0.30518 0.31433 0.31764 0.32257 0.32664 0.32718 0.32804 0.32855 0.32963 0.33040 0.33796 0.33861 0.34035 0.34112 0.34189 0.34425 0.34439 0.34750 0.34801 0.34918 0.34938 0.35086 0.35175 0.35446 0.39300 0.39813 0.40770 0.41003 0.41515 0.41805 0.43789 0.44830 0.45164 0.45649 0.45823 0.47274 0.47638 0.48611 0.49924 0.52426 0.88653 RFO step: Lambda=-2.31236421D-09. 1 2 0.00020779 0.00000002 0.00000193 0.00000193 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 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 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 2.67947 2.81308 2.68553 2.80847 2.85555 2.63963 2.37793 2.87904 2.69965 2.70040 2.94037 2.08969 2.09227 2.70248 2.86140 2.63342 2.06653 2.91642 2.09395 2.09539 2.66508 2.62787 2.06669 2.07932 2.08281 2.09020 2.09080 2.08894 2.08028 2.09097 2.82025 2.68221 2.68196 2.66386 2.06918 2.66622 2.06620 2.67529 2.06986 2.67472 2.07000 2.07093 1.83247 1.83062 2.03771 2.13923 2.05949 2.08414 1.97432 1.92971 1.90285 1.91103 1.88525 1.85638 2.11128 2.13415 2.03775 2.06873 2.10329 2.11116 1.95747 1.90570 1.91134 1.92021 1.91442 1.85168 2.23126 1.92675 2.12484 1.92740 2.23790 2.11736 2.05994 2.10618 2.11697 1.94174 1.88665 1.78139 1.97226 1.94777 1.92396 1.93746 1.93702 1.94360 1.87735 1.88417 1.88160 1.87796 1.90129 1.90041 1.90329 1.90444 1.97409 2.14967 1.95694 2.17650 2.05806 2.13157 2.09356 2.09477 2.06974 2.11868 2.09106 2.08072 2.11141 2.09449 2.09344 2.09526 2.09736 2.09190 2.09392 2.09514 2.09412 2.09392 3.03272 -0.13661 0.22012 2.28117 -1.84181 0.13999 -3.03661 -0.22096 -2.28071 1.83837 1.63774 -0.53739 -2.56595 0.05875 -3.09509 -1.42715 0.72328 2.75821 1.68653 -2.44622 -0.41129 3.11281 -0.02738 -0.00049 -3.14068 -3.12195 0.02357 -0.00736 3.13816 -3.11596 -0.98292 1.03760 1.00650 3.13954 -1.12312 -1.00812 1.12492 -3.13774 0.01014 3.13688 -3.13278 -0.00604 -1.98846 0.13765 2.31762 1.15448 -3.00260 -0.82263 3.11666 0.00564 -0.02888 -3.13990 -1.03668 1.05025 -3.13658 3.12175 -1.07452 1.02184 1.09119 -3.10507 -1.00872 -0.00210 -3.11150 3.11374 0.00434 -3.11527 0.04128 -0.01207 -3.13871 -3.11502 0.02817 0.01411 -3.12589 -3.14077 -0.00006 -0.00073 3.13998 3.14088 0.00080 0.00091 -3.13917 -0.00009 3.14140 -3.14077 0.00072 -0.00027 -3.14075 3.13979 -0.00069 0.00073 3.14151 -3.14076 0.00002 -0.00055 -3.14133 3.13992 -0.00085 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00021 -0.00015 -0.00013 0.00024 0.00023 0.00021 -0.00008 -0.00006 -0.00006 -0.00006 -0.00005 0.00005 0.00005 0.00006 0.00001 0.00001 0.00002 0.00002 0.00004 0.00006 0.00008 -0.00001 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00004 -0.00015 -0.00018 -0.00016 -0.00013 -0.00017 -0.00014 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.67948 2.81307 2.68554 2.80846 2.85556 2.63964 2.37792 2.87904 2.69967 2.70039 2.94038 2.08968 2.09227 2.70247 2.86140 2.63342 2.06652 2.91642 2.09394 2.09539 2.66507 2.62788 2.06668 2.07930 2.08282 2.09019 2.09080 2.08894 2.08028 2.09097 2.82022 2.68221 2.68196 2.66386 2.06918 2.66622 2.06620 2.67528 2.06985 2.67471 2.06999 2.07092 1.83248 1.83064 2.03773 2.13923 2.05948 2.08414 1.97429 1.92974 1.90286 1.91103 1.88525 1.85638 2.11128 2.13415 2.03775 2.06873 2.10330 2.11115 1.95745 1.90571 1.91134 1.92021 1.91442 1.85169 2.23125 1.92676 2.12484 1.92740 2.23789 2.11737 2.05994 2.10618 2.11696 1.94170 1.88664 1.78141 1.97228 1.94779 1.92396 1.93746 1.93703 1.94360 1.87735 1.88417 1.88160 1.87798 1.90129 1.90038 1.90330 1.90441 1.97412 2.14968 1.95693 2.17650 2.05808 2.13155 2.09356 2.09476 2.06974 2.11869 2.09106 2.08072 2.11141 2.09449 2.09344 2.09525 2.09736 2.09190 2.09392 2.09514 2.09412 2.09392 3.03286 -0.13645 0.21987 2.28094 -1.84202 0.13984 -3.03675 -0.22072 -2.28048 1.83858 1.63766 -0.53745 -2.56601 0.05869 -3.09513 -1.42711 0.72333 2.75827 1.68654 -2.44621 -0.41127 3.11283 -0.02734 -0.00043 -3.14060 -3.12196 0.02360 -0.00741 3.13816 -3.11595 -0.98292 1.03761 1.00650 3.13953 -1.12312 -1.00812 1.12491 -3.13774 0.01010 3.13685 -3.13284 -0.00608 -1.98860 0.13747 2.31746 1.15435 -3.00276 -0.82277 3.11671 0.00566 -0.02888 -3.13993 -1.03668 1.05024 -3.13658 3.12175 -1.07452 1.02184 1.09118 -3.10508 -1.00872 -0.00210 -3.11152 3.11375 0.00434 -3.11527 0.04126 -0.01207 -3.13872 -3.11500 0.02818 0.01414 -3.12586 -3.14077 -0.00006 -0.00073 3.13998 3.14088 0.00080 0.00091 -3.13918 -0.00009 3.14140 -3.14078 0.00072 -0.00026 -3.14074 3.13979 -0.00068 0.00073 3.14150 -3.14076 0.00001 -0.00056 -3.14133 3.13992 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000704 0.000208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.321685e-09 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 10 15 11 15 13 16 16 6 7 8 9 23 24 12 13 10 25 14 26 27 11 12 28 29 30 31 32 33 34 35 17 18 19 20 36 21 37 22 38 22 39 40 1.4179 1.4886 1.4211 1.4862 1.5111 1.3968 1.2583 1.5235 1.4286 1.429 1.556 1.1058 1.1072 1.4301 1.5142 1.3935 1.0936 1.5433 1.1081 1.1088 1.4103 1.3906 1.0936 1.1003 1.1022 1.1061 1.1064 1.1054 1.1008 1.1065 1.4924 1.4194 1.4192 1.4097 1.095 1.4109 1.0934 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 13 6 6 7 5 5 5 9 9 23 5 5 12 5 5 10 6 6 6 14 14 26 1 1 8 2 2 10 7 7 11 3 3 3 7 7 29 9 9 9 31 31 32 1 1 1 2 2 34 3 3 4 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 15 16 7 8 8 9 23 24 23 24 24 12 13 13 10 25 25 14 26 27 26 27 27 8 11 11 10 12 12 11 28 28 7 29 30 29 30 30 31 32 33 32 33 33 2 34 35 34 35 35 4 17 17 18 19 19 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 104.9926 104.8867 116.7521 122.5686 118.0001 119.4123 113.1203 110.5644 109.0255 109.4938 108.0168 106.3629 120.9676 122.2779 116.7544 118.5295 120.5097 120.9605 112.1545 109.1888 109.5115 110.0201 109.688 106.0936 127.8418 110.3947 121.7443 110.4319 128.2219 121.3159 118.0261 120.6751 121.2932 111.2535 108.0972 102.0664 113.0022 111.5991 110.2346 111.0085 110.9832 111.3599 107.5644 107.955 107.8078 107.5992 108.9358 108.8854 109.0506 109.1162 113.107 123.1673 112.1242 124.7045 117.9183 122.1297 119.9519 120.0213 118.5873 121.3914 119.8087 119.2166 120.9746 120.0054 119.9452 120.0494 120.1701 119.8569 119.9729 120.0426 119.9843 119.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 15 15 11 11 11 16 16 16 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 23 23 23 24 24 24 5 5 13 13 5 5 5 12 12 12 5 5 25 25 6 6 6 26 26 26 27 27 27 1 1 8 8 2 2 10 10 3 3 4 4 16 16 19 19 16 16 18 18 17 17 36 36 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 15 15 15 11 11 15 15 15 13 13 13 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 11 2 34 35 10 12 1 34 35 7 29 30 4 17 9 23 24 9 23 24 12 13 12 13 10 25 10 25 14 26 27 14 26 27 14 26 27 11 28 11 28 3 29 30 3 29 30 1 11 1 11 31 32 33 31 32 33 31 32 33 2 12 2 12 7 28 7 28 18 19 18 19 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 173.7622 -7.8271 12.6119 130.7012 -105.528 8.0206 -173.985 -12.6601 -130.6753 105.3307 93.8354 -30.7902 -147.0183 3.3662 -177.3354 -81.7699 41.441 158.0338 96.631 -140.1581 -23.5653 178.351 -1.5686 -0.0282 -179.9478 -178.8747 1.3504 -0.4217 179.8034 -178.5313 -56.317 59.4503 57.6683 179.8826 -64.3502 -57.7609 64.4534 -179.7794 0.581 179.7299 -179.4951 -0.3462 -113.9302 7.8867 132.7896 66.147 -172.0361 -47.1332 178.5715 0.3232 -1.6547 -179.9029 -59.3971 60.1746 -179.713 178.8628 -61.5654 58.5469 62.5206 -177.9076 -57.7953 -0.12 -178.2757 178.4041 0.2485 -178.4917 2.365 -0.6917 -179.8351 -178.4775 1.6138 0.8082 -179.1006 -179.9529 -0.0034 -0.0421 179.9075 179.9592 0.0456 0.0522 -179.8614 -0.0049 179.9891 -179.9531 0.041 -0.0153 -179.9515 179.8967 -0.0394 0.0419 179.995 -179.9522 0.001 -0.0317 -179.9849 179.9044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374231 0.000000 6.237980 5.345062 0.000000 6.929055 6.753260 2.261108 0.000000 3.719365 4.151556 3.451966 3.604864 0.000000 4.975751 5.650968 3.889811 3.195671 1.503066 0.000000 4.135594 3.721282 2.411690 3.408201 1.402028 2.541488 0.000000 2.481566 3.610340 4.651663 4.842379 1.424039 2.498211 2.457620 0.000000 5.657288 6.377097 4.813355 4.269425 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85930 0.95047 0.89782 1.17861 1.01325 1.24125 0.36334 0.19788 0.41683 1.13234 0.85931 0.95000 0.89850 1.11087 1.12770 1.19451 0.27824 0.34368 0.35728 1.13233 0.85931 0.94560 0.89051 1.06136 1.21384 1.16869 0.25254 0.39757 0.34528 1.13242 0.85924 0.96849 0.84356 1.21851 1.07289 1.12802 0.41465 0.21287 0.38624 1.17437 0.81385 0.75296 0.42506 0.84989 0.90733 0.83515 -0.03879 -0.13729 0.00061 1.17421 0.81410 0.71559 0.73478 0.93423 0.85892 0.90215 0.21916 0.06867 0.20144 1.17430 0.81389 0.74835 0.40140 0.86233 0.89946 0.85818 0.01327 -0.13903 0.00405 1.17427 0.81402 0.74425 0.54329 0.87877 0.90450 0.87748 0.19138 0.18798 0.23467 1.17430 0.81424 0.72671 0.60103 0.90038 0.86241 0.89378 0.17394 0.05603 0.16126 1.17435 0.81387 0.77445 0.30250 0.79043 0.95259 0.83615 0.08349 -0.02212 0.11546 1.17433 0.81389 0.77132 0.30836 0.90437 0.76535 0.91467 0.04686 0.03890 0.10095 1.17427 0.81402 0.74501 0.54740 0.86677 0.92290 0.86900 0.16897 0.14258 0.22521 1.17435 0.81405 0.73931 0.74020 0.75791 0.92961 0.92536 0.06324 0.21880 0.17965 1.17422 0.81435 0.72660 0.67334 0.91717 0.88114 0.92222 0.21840 0.14759 0.22975 1.17458 0.81396 0.77912 0.60778 0.88457 0.77150 0.85697 0.12141 0.06982 0.13895 1.17452 0.81381 0.80790 0.18247 0.84621 0.87560 0.77155 0.08119 0.10354 0.12374 1.17431 0.81388 0.75526 0.45192 0.87669 0.91170 0.84311 0.00539 -0.15714 0.10997 1.17438 0.81400 0.75530 0.54701 0.87540 0.94754 0.79631 0.08116 0.18967 0.17527 1.17438 0.81397 0.75564 0.55603 0.90205 0.90880 0.80734 0.15183 0.05372 0.20862 1.17438 0.81413 0.75616 0.50998 0.89513 0.91133 0.81745 0.14503 -0.01545 0.21563 1.17438 0.81412 0.75597 0.50765 0.87797 0.93579 0.81011 0.01889 0.16538 0.16335 1.17441 0.81413 0.75988 0.51187 0.89100 0.91962 0.80070 0.14142 0.04795 0.16397 0.50307 0.22245 0.51358 0.27442 0.51465 0.21530 0.51489 0.27459 0.51549 0.28155 0.51418 0.21624 0.50910 0.24369 0.51389 0.25940 0.51415 0.26358 0.51475 0.27065 0.51550 0.26332 0.51728 0.24499 0.51721 0.24453 0.51230 0.22034 0.51188 0.21698 0.51835 0.24492 0.51839 0.24635 0.51820 0.24659 -0.1159 1.6601 0.1128 1.6679 -113.3008 -121.4247 -126.5744 -2.7022 2.8471 -2.2425 7.1325 -0.9914 -6.1411 -2.7022 2.8471 -2.2425 -46.5255 60.2102 72.1717 5.7650 74.9897 -24.7484 -4.8552 8.2709 9.2776 -9.3528 -6737.9008 -3377.3275 -735.8229 426.7961 250.2218 285.2655 153.0990 4.4582 189.0205 -1558.1077 -1359.2141 -656.6865 -15.3967 -72.3061 143.1417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400531 0.000000 6.378642 5.451482 0.000000 7.092268 6.895098 2.336193 0.000000 3.784062 4.224626 3.577985 3.737603 0.000000 5.054413 5.743345 4.057496 3.387915 1.523522 0.000000 4.200320 3.783164 2.497000 3.508068 1.428592 2.589449 0.000000 2.525242 3.646982 4.759831 4.971261 1.428988 2.531264 2.467377 0.000000 5.833968 6.497296 4.867271 4.371761 2.569797 1.555978 3.381486 3.453520 0.000000 1.417912 2.325479 5.041861 5.755926 2.426144 3.807473 2.796217 1.393547 4.653472 0.000000 2.322314 1.421122 4.353541 5.610727 2.818616 4.341527 2.418228 2.449275 5.142468 1.410301 0.000000 3.638171 2.529586 3.079047 4.618277 2.487672 3.899669 1.430089 2.866272 4.647497 2.441602 1.390611 0.000000 5.708939 5.035135 1.511093 2.782125 2.577599 3.057540 1.514190 3.874687 3.581849 4.309504 3.781579 2.507496 0.000000 7.194478 8.003869 5.843807 4.821334 3.936658 2.571763 4.774594 4.773960 1.543301 6.067734 6.635146 6.113019 4.723937 0.000000 1.488617 1.486178 6.554779 7.659302 4.676221 6.105617 4.663306 3.672807 6.903805 2.306193 2.305107 3.670252 6.077357 8.346362 0.000000 6.987530 6.384214 1.396834 1.258344 3.980213 4.082117 3.318448 5.167327 5.072382 5.666559 5.228909 4.121193 2.476847 5.767269 7.312857 0.000000 7.871914 7.066581 2.397636 2.439085 5.283531 5.484820 4.552925 6.326669 6.551802 6.654494 6.097651 5.057841 3.797879 7.199058 8.015284 1.492410 0.000000 8.788420 8.217734 3.700092 2.881835 6.157496 6.117560 5.667691 7.156778 7.237514 7.613125 7.226259 6.288535 4.967623 7.651375 9.032272 2.495092 1.419364 0.000000 8.098757 6.902174 2.775034 3.712704 5.967047 6.448083 4.988772 6.909053 7.477997 6.966491 6.160782 5.121618 4.283597 8.289934 7.979414 2.548424 1.419234 2.457702 0.000000 9.797241 9.094557 4.847750 4.290730 7.447494 7.490821 6.895716 8.365110 8.640294 8.703409 8.240574 7.351355 6.224120 9.053787 9.910535 3.797293 2.450269 1.409654 2.833243 0.000000 9.185450 7.928886 4.185839 4.886227 7.291515 7.762884 6.350965 8.155058 8.842758 8.145453 7.326572 6.384294 5.694431 9.598834 8.963970 3.831941 2.448610 2.829258 1.410904 2.452330 0.000000 9.979365 8.966942 5.042675 5.119348 7.944735 8.219498 7.188941 8.811877 9.359246 8.942838 8.286358 7.394090 6.529510 9.939993 9.881030 4.319473 2.827760 2.446897 2.449746 1.415700 1.415399 0.000000 5.841128 6.277255 3.504399 2.375489 2.174282 1.105815 2.800036 3.367623 2.189121 4.534904 4.862867 4.190768 2.794397 2.796588 6.770718 3.246145 4.638361 5.165070 5.728910 6.558691 7.010631 7.367218 0.000000 5.041857 6.141918 4.945992 3.982462 2.155629 1.107182 3.453022 2.606946 2.170852 3.985808 4.805778 4.626849 4.090887 2.774606 6.252540 4.789257 6.087178 6.545688 7.118971 7.881225 8.362832 8.699967 1.771587 0.000000 2.831999 4.493718 5.665251 5.519109 2.196492 2.729473 3.463298 1.093559 3.555709 2.169286 3.441945 3.959764 4.768806 4.655201 4.211202 5.903287 7.070181 7.755747 7.769822 8.974514 8.987122 9.533347 3.659643 2.370454 0.000000 5.385439 6.273056 5.610002 5.342471 2.788258 2.186841 3.726283 3.248734 1.108070 4.375030 5.020925 4.777338 4.239348 2.186434 6.529630 5.954021 7.422019 8.167958 8.262544 9.556903 9.638257 10.220758 3.099041 2.524460 3.202229 0.000000 6.157598 6.425161 4.408898 4.294901 2.817849 2.191592 3.147827 3.901145 1.108833 4.898404 5.094867 4.374983 3.019537 2.182735 7.046872 4.818482 6.308152 7.128679 7.120801 8.519494 8.513374 9.134802 2.550365 3.090164 4.258186 1.771587 0.000000 4.491862 2.844068 2.963125 4.935541 3.479233 4.785791 2.199325 3.959909 5.444592 3.438328 2.170197 1.093645 2.701203 6.876716 4.216942 4.194781 4.937433 6.276269 4.725564 7.228578 5.935465 7.084614 4.926580 5.596174 5.053393 5.644624 4.999514 0.000000 6.287607 5.936831 2.127699 2.391843 2.718341 2.600199 2.192171 4.138708 2.931938 4.871246 4.603166 3.451931 1.100331 3.835271 6.852364 2.562599 4.019450 4.975500 4.783316 6.320911 6.171258 6.829330 2.140787 3.657748 4.851934 3.792416 2.368263 3.777441 0.000000 6.149159 5.168068 2.048051 3.715042 3.374637 3.928662 2.176288 4.562266 4.128643 4.808929 4.072707 2.733654 1.102173 5.289104 6.358892 3.254395 4.407262 5.670988 4.634595 6.843202 6.014441 6.989792 3.771117 5.003728 5.504298 4.676696 3.331680 2.593761 1.806769 0.000000 7.793143 8.419381 5.496477 4.199374 4.259033 2.830483 4.916379 5.292795 2.197534 6.574955 7.012205 6.326093 4.578174 1.106085 8.869988 5.234043 6.601557 6.938342 7.767084 8.323334 9.024705 9.271507 2.602587 3.132541 5.282182 3.111001 2.552083 6.996750 3.559033 5.187568 0.000000 7.201780 8.310127 6.514581 5.283919 4.247847 2.836390 5.315298 4.837176 2.197456 6.199977 6.965656 6.619705 5.472070 1.106406 8.469503 6.312433 7.691404 8.021961 8.843425 9.402410 10.111357 10.362723 3.156694 2.584547 4.477298 2.550276 3.108527 7.481063 4.642542 6.148504 1.784986 0.000000 7.866357 8.639768 6.586751 5.731050 4.762510 3.538121 5.501033 5.554310 2.201468 6.782473 7.313332 6.780477 5.375363 1.105420 9.004653 6.621229 8.067255 8.563623 9.110439 9.965119 10.438305 10.823780 3.814314 3.792913 5.433821 2.536159 2.526699 7.490947 4.488756 5.761668 1.788635 1.787222 0.000000 2.119290 2.118629 7.441336 8.631546 5.481621 6.886010 5.469874 4.441395 7.516536 3.117057 3.117476 4.440636 6.863309 8.971031 1.100838 8.284026 9.020608 10.079355 8.937417 10.962683 9.925703 10.893954 7.629079 7.037729 4.892756 7.017739 7.627733 4.903116 7.636767 7.027901 9.576627 9.100867 9.537037 0.000000 2.122874 2.123704 6.841736 7.860943 5.213525 6.611363 5.202187 4.217700 7.584165 2.939324 2.939179 4.218018 6.579992 8.977219 1.106495 7.472998 8.005401 8.931744 7.920440 9.695640 8.775191 9.625296 7.178489 6.673624 4.692693 7.295565 7.782259 4.701157 7.371247 6.951446 9.430370 9.039194 9.718484 1.841803 0.000000 8.852519 8.558300 4.037314 2.536286 5.998944 5.707957 5.738369 7.017709 6.806107 7.657552 7.455751 6.560441 5.068976 7.035192 9.270898 2.666109 2.168145 1.094963 3.440013 2.189532 3.923958 3.448711 4.693572 6.030430 7.490624 7.775687 6.808531 6.706192 4.860148 5.881208 6.265427 7.324585 7.965900 10.325609 9.207922 0.000000 7.613925 6.187936 2.410925 4.020353 5.660894 6.327701 4.504360 6.575898 7.261467 6.492156 5.527999 4.435652 3.826829 8.222818 7.382108 2.764038 2.173612 3.442995 1.093384 3.926524 2.184954 3.446661 5.742580 7.093361 7.526134 7.961560 6.806146 3.872197 4.519851 3.984037 7.803700 8.845985 8.982744 8.274790 7.405541 4.332004 0.000000 10.585527 10.028902 5.824256 4.951476 8.213712 8.127645 7.786563 9.104664 9.285996 9.517824 9.154225 8.313122 7.137289 9.561909 10.765018 4.668709 3.443010 2.174469 3.928562 1.095320 3.444886 2.181031 7.161272 8.417997 9.626279 10.226686 9.239591 8.254119 7.132796 7.806892 8.779181 9.832964 10.485589 11.835236 10.507262 2.526794 5.021841 0.000000 9.563675 8.086490 4.829675 5.849631 7.962378 8.569281 6.916891 8.760772 9.619029 8.597951 7.653309 6.749719 6.305265 10.463326 9.176321 4.719419 3.441458 3.924649 2.174707 3.444483 1.095395 2.179999 7.884980 9.206011 9.647696 10.362138 9.230612 6.160248 6.897464 6.485547 9.933420 11.011014 11.273592 10.082791 8.958345 5.019344 2.518982 4.349350 0.000000 10.884046 9.823805 6.111750 6.193577 9.003348 9.294350 8.244599 9.824844 10.450250 9.904680 9.228179 8.381044 7.606928 11.014182 10.717647 5.415294 3.923646 3.439277 3.441576 2.180799 2.180407 1.095887 8.442394 9.744959 10.537231 11.309289 10.230424 8.030565 7.921681 8.034966 10.329032 11.418434 11.901181 11.722976 10.392677 4.357091 4.353038 2.511862 2.510145 0.000000 0.3527158 0.1565096 0.1190535 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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11986 LenP2D= 37572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.10D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 243 243 243 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.934401084344 -995.954175032502 -0.019773948157 -996.187725147598 -0.233550115096 -995.321814913551 0.865910234047 -996.218485521339 -0.896670607788 -996.305709121959 -0.087223600621 -996.307849848620 -0.002140726660 -996.307957212373 -0.000107363753 -996.307994554111 -0.000037341739 -996.307998537225 -0.000003983114 -996.308082483497 -0.000083946271 -996.308082852925 -0.000000369429 -996.308082772024 0.000000080901 -996.308082962809 -0.000000190785 -996.308082980605 -0.000000017797 -996.308082981519 -0.000000000913 -996.308082981547 -0.000000000028 -996.308082981568 -0.000000000021 -996.308082982 18 9.925301407774e+02 -5.750671214607e+03 2.048985882788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55993510e-02 6.53118364e-01 4.43735562e-02 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 8 8 8 8 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 0.012311089 -0.002704502 -0.011902647 -0.000904804 0.014475189 0.006921127 -0.008544414 0.019040083 0.008585569 -0.000538814 -0.062299777 -0.026150611 0.001222536 -0.006883852 -0.011778592 -0.013502270 -0.003896577 -0.002388952 -0.001198317 0.001638665 0.010176963 -0.004135642 -0.004575942 0.001407679 0.003292794 -0.002495039 0.001073866 -0.008941776 0.010324919 0.013490274 0.005061128 -0.012787002 -0.010752007 -0.003677251 -0.002100347 0.003935771 0.003741934 -0.007007263 0.010567425 0.000383985 -0.005427168 0.002571621 0.004644885 0.004577215 -0.002288360 -0.007160154 0.049434537 0.017963782 0.003984611 -0.008386506 -0.001336691 -0.000709291 -0.009265245 -0.003695316 0.007606330 0.006994007 0.007120322 -0.007118206 -0.004665698 -0.005765888 0.001113632 0.008821137 0.003324130 -0.009244176 0.006999986 -0.003447069 0.008780735 -0.000969624 0.000200909 0.003858046 -0.000001434 0.001293547 0.001327661 -0.002571732 -0.003101243 0.000325407 0.000410340 -0.000026941 -0.000766566 0.000941352 0.000492870 -0.001055315 0.002637491 0.002675851 0.002196379 0.004063323 0.000719561 0.004113438 -0.002958255 -0.001893867 -0.005851047 0.000962288 0.001344727 0.001108139 -0.001508709 -0.006445798 0.002940085 -0.004756030 0.004060809 0.004771218 0.005750769 -0.002815852 0.005628156 0.005280109 -0.001817400 0.001246663 -0.001284328 0.000285135 -0.000028006 -0.000864740 -0.000270128 -0.003244668 -0.001393808 -0.002346048 -0.000073613 0.004109357 0.001126160 -0.002964521 0.002342809 -0.001114686 0.062299777 0.009641109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.321279026912 -996.321297040267 -0.000018013355 -996.321297132681 -0.000000092415 -996.321297203650 -0.000000070968 -996.321297265044 -0.000000061395 -996.321297269596 -0.000000004551 -996.321297270121 -0.000000000526 -996.321297270281 -0.000000000160 -996.321297270245 0.000000000036 -996.321297270 9 9.914760440421e+02 -5.690558704855e+03 2.019583751735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.812187 -18.810676 -18.803855 -18.758395 -10.028499 -10.018440 -9.970561 -9.968443 -9.957792 -9.929109 -9.920560 -9.919438 -9.918653 -9.917860 -9.916970 -9.916945 -9.916631 -9.914773 -9.911637 -9.891811 -9.888608 -9.878809 -1.028810 -1.002836 -0.945200 -0.926255 -0.793441 -0.788141 -0.726350 -0.714572 -0.697146 -0.685289 -0.682118 -0.652014 -0.628182 -0.596666 -0.576787 -0.562454 -0.554664 -0.545557 -0.519721 -0.508966 -0.485283 -0.468748 -0.463704 -0.458463 -0.439847 -0.438528 -0.421340 -0.411859 -0.407948 -0.399277 -0.398266 -0.389553 -0.385014 -0.383098 -0.376043 -0.370318 -0.358877 -0.355414 -0.344383 -0.327923 -0.325147 -0.324507 -0.322081 -0.314671 -0.311675 -0.308993 -0.301205 -0.297256 -0.289862 -0.279128 -0.265638 -0.255673 -0.237661 -0.236442 -0.230200 -0.218887 -0.184185 -0.086759 -0.047116 -0.045757 -0.032750 0.002599 0.026197 0.050556 0.053396 0.069569 0.079723 0.095122 0.101050 0.102207 0.103426 0.112377 0.113922 0.123924 0.125899 0.131356 0.136424 0.140212 0.152397 0.158242 0.160150 0.163010 0.172807 0.174156 0.177673 0.179809 0.182348 0.183845 0.190166 0.202800 0.205478 0.207645 0.211058 0.228781 0.232948 0.237541 0.243321 0.244409 0.252772 0.254909 0.262297 0.267615 0.269785 0.273340 0.279797 0.284621 0.289542 0.291273 0.308835 0.314095 0.320656 0.324935 0.328767 0.339719 0.341913 0.346083 0.352095 0.357426 0.361958 0.369111 0.373539 0.375075 0.380632 0.384300 0.387599 0.393317 0.398831 0.402048 0.407426 0.411651 0.414141 0.422683 0.423592 0.428478 0.445190 0.449808 0.458555 0.461626 0.465306 0.471661 0.480998 0.501943 0.514182 0.526539 0.531999 0.547401 0.553191 0.578443 0.587976 0.592303 0.601408 0.609494 0.619609 0.627842 0.638863 0.658363 0.674109 0.701931 0.714634 0.726841 0.745390 0.756519 0.762580 0.784530 0.804084 0.810411 0.819145 0.838496 0.846891 0.864516 0.875571 0.888423 0.903138 0.910523 0.924592 0.942432 0.950377 0.952519 0.959358 0.990769 1.002572 1.015971 1.029457 1.038950 1.045007 1.055756 1.058261 1.076663 1.091140 1.110429 1.116530 1.127397 1.134968 1.155576 1.167637 1.175150 1.187307 1.215286 1.223893 1.262255 1.266978 1.290019 1.314015 1.341113 1.361447 1.398153 1.462362 1.483329 1.693292 1.739925 1.767059 1.791151 22.267318 22.304349 22.456128 22.477132 22.515528 22.545435 22.560836 22.574249 22.580730 22.596599 22.654297 22.657721 22.671588 22.690126 22.695952 22.709760 22.763963 22.793680 41.519342 41.528978 41.547996 41.565604 29.116390 29.116441 29.115536 29.116959 15.956294 15.959624 15.953526 15.953472 15.957636 15.953761 15.956251 15.955826 15.954796 15.954511 15.955069 15.955843 15.955503 15.953817 15.953839 15.958851 15.956090 15.957673 2.305801 2.480241 2.815555 2.804056 1.545600 1.516620 1.572198 1.557389 1.671265 1.623215 1.558139 1.709350 1.614969 1.749080 1.715953 1.487779 1.510364 1.704710 1.414464 1.606462 1.265680 1.462817 1.240521 1.608112 1.468511 1.513478 1.560342 1.308357 1.372338 1.435314 1.422023 1.750617 1.330222 1.246496 1.437356 1.229028 1.389911 1.266241 1.298965 1.178993 1.471329 2.264368 1.478149 1.548541 1.539030 2.168985 1.643915 1.385359 1.538944 1.183725 1.597285 2.188967 1.300929 1.197184 2.359631 1.536037 1.919403 1.788772 1.474307 1.572405 1.689455 1.919015 2.135347 2.395141 2.084789 2.031696 1.323316 1.475462 1.180100 1.330002 1.710919 1.594514 1.231142 1.184305 1.143562 1.362470 1.255873 1.104187 1.511766 1.372417 1.326213 1.464666 1.253544 1.313843 1.614443 2.072659 1.282910 1.537039 1.351792 1.209861 1.421850 1.167759 1.790826 1.799555 1.071782 1.621235 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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259.0448 331.6794 155.5860 26.9044 190.6934 -1610.5180 -1417.2679 -673.5644 -24.5129 -88.8913 161.2947 0 -996.3212973 4.833E-9 3.713E-6 3.8951965,0.0997508,-3.9949472,-3.1064525,1.2791944,-2.0224544 C01 [X(C18H18O4)] -0.1005093 0.6248529 0.0182499 @ 0.000004015 0.000006983 0.000001642 0.000007329 0.000006067 -0.000000151 -0.000002192 -0.000000315 -0.000006222 -0.000003160 0.000005311 -0.000003221 0.000003605 -0.000003026 -0.000005053 -0.000001762 0.000001431 -0.000006381 -0.000007568 0.000009322 0.000007222 0.000003977 -0.000001433 0.000003934 0.000004999 0.000003636 -0.000000397 -0.000005552 0.000001605 0.000004982 -0.000006019 -0.000007225 0.000001598 -0.000001881 -0.000001748 0.000002243 0.000009036 -0.000010905 0.000003947 -0.000000838 -0.000003627 -0.000006786 0.000000872 0.000001823 0.000012371 -0.000005386 0.000000589 -0.000001325 0.000003530 -0.000006627 -0.000001479 -0.000000936 0.000000633 -0.000002570 -0.000000280 -0.000002374 0.000001336 0.000001337 0.000001399 -0.000000650 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AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250969 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28931.inp" -scrdir="/scratch/" chk=000250969-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 000250969 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000039 0.072265 0.025758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.931680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.1776141082 256 600 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 280.19019999999983 AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400531 0.000000 6.378643 5.451482 0.000000 7.092268 6.895098 2.336192 0.000000 3.784062 4.224625 3.577985 3.737603 0.000000 5.054414 5.743344 4.057495 3.387914 1.523522 0.000000 4.200321 3.783165 2.497000 3.508067 1.428593 2.589448 0.000000 2.525242 3.646982 4.759831 4.971262 1.428988 2.531264 2.467378 0.000000 5.833968 6.497296 4.867270 4.371760 2.569797 1.555978 3.381486 3.453520 0.000000 1.417912 2.325479 5.041861 5.755925 2.426143 3.807472 2.796218 1.393547 4.653472 0.000000 2.322314 1.421121 4.353542 5.610727 2.818616 4.341527 2.418229 2.449276 5.142469 1.410301 0.000000 3.638171 2.529586 3.079047 4.618276 2.487672 3.899669 1.430090 2.866273 4.647496 2.441602 1.390611 0.000000 5.708940 5.035135 1.511093 2.782124 2.577600 3.057539 1.514190 3.874688 3.581848 4.309505 3.781580 2.507496 0.000000 7.194478 8.003869 5.843807 4.821334 3.936658 2.571763 4.774593 4.773960 1.543301 6.067733 6.635146 6.113019 4.723937 0.000000 1.488617 1.486179 6.554779 7.659301 4.676221 6.105617 4.663306 3.672807 6.903804 2.306193 2.305106 3.670252 6.077357 8.346362 0.000000 6.987531 6.384213 1.396835 1.258344 3.980213 4.082116 3.318448 5.167328 5.072382 5.666559 5.228909 4.121192 2.476848 5.767269 7.312857 0.000000 7.871914 7.066581 2.397636 2.439085 5.283531 5.484820 4.552924 6.326669 6.551802 6.654494 6.097652 5.057840 3.797879 7.199058 8.015283 1.492410 0.000000 8.788421 8.217734 3.700092 2.881836 6.157497 6.117560 5.667691 7.156779 7.237514 7.613126 7.226260 6.288536 4.967623 7.651375 9.032272 2.495092 1.419364 0.000000 8.098757 6.902174 2.775034 3.712704 5.967048 6.448082 4.988771 6.909054 7.477997 6.966491 6.160782 5.121617 4.283597 8.289934 7.979414 2.548424 1.419235 2.457702 0.000000 9.797241 9.094557 4.847750 4.290730 7.447494 7.490821 6.895715 8.365111 8.640294 8.703409 8.240574 7.351355 6.224120 9.053787 9.910535 3.797293 2.450269 1.409654 2.833243 0.000000 9.185450 7.928885 4.185839 4.886227 7.291515 7.762884 6.350965 8.155059 8.842758 8.145453 7.326572 6.384293 5.694431 9.598833 8.963969 3.831941 2.448610 2.829258 1.410904 2.452330 0.000000 9.979365 8.966942 5.042675 5.119348 7.944735 8.219497 7.188941 8.811878 9.359245 8.942839 8.286358 7.394090 6.529511 9.939993 9.881030 4.319473 2.827760 2.446897 2.449747 1.415700 1.415400 0.000000 5.841129 6.277255 3.504399 2.375489 2.174283 1.105815 2.800036 3.367623 2.189121 4.534905 4.862867 4.190769 2.794397 2.796588 6.770718 3.246145 4.638361 5.165071 5.728910 6.558691 7.010630 7.367217 0.000000 5.041857 6.141917 4.945992 3.982462 2.155628 1.107182 3.453021 2.606945 2.170852 3.985808 4.805778 4.626848 4.090887 2.774606 6.252539 4.789257 6.087178 6.545689 7.118971 7.881225 8.362832 8.699967 1.771587 0.000000 2.831999 4.493718 5.665251 5.519109 2.196491 2.729473 3.463298 1.093559 3.555709 2.169286 3.441945 3.959764 4.768806 4.655201 4.211202 5.903286 7.070181 7.755747 7.769822 8.974514 8.987122 9.533347 3.659643 2.370453 0.000000 5.385439 6.273056 5.610002 5.342471 2.788258 2.186840 3.726282 3.248734 1.108070 4.375030 5.020925 4.777338 4.239347 2.186434 6.529630 5.954021 7.422019 8.167957 8.262543 9.556902 9.638257 10.220758 3.099041 2.524460 3.202229 0.000000 6.157597 6.425160 4.408898 4.294900 2.817849 2.191592 3.147827 3.901144 1.108833 4.898404 5.094867 4.374982 3.019537 2.182735 7.046872 4.818482 6.308152 7.128679 7.120801 8.519493 8.513374 9.134801 2.550365 3.090164 4.258186 1.771587 0.000000 4.491862 2.844067 2.963125 4.935540 3.479234 4.785791 2.199326 3.959910 5.444592 3.438329 2.170197 1.093645 2.701204 6.876716 4.216942 4.194782 4.937433 6.276269 4.725563 7.228578 5.935465 7.084614 4.926581 5.596174 5.053394 5.644624 4.999514 0.000000 6.287608 5.936831 2.127699 2.391843 2.718342 2.600199 2.192171 4.138709 2.931938 4.871246 4.603167 3.451931 1.100330 3.835271 6.852363 2.562599 4.019450 4.975501 4.783316 6.320911 6.171258 6.829330 2.140787 3.657749 4.851934 3.792416 2.368263 3.777440 0.000000 6.149159 5.168068 2.048050 3.715041 3.374637 3.928661 2.176288 4.562266 4.128644 4.808929 4.072707 2.733654 1.102173 5.289104 6.358892 3.254395 4.407262 5.670988 4.634594 6.843202 6.014441 6.989791 3.771118 5.003727 5.504298 4.676696 3.331680 2.593761 1.806768 0.000000 7.793143 8.419381 5.496477 4.199373 4.259033 2.830483 4.916378 5.292795 2.197534 6.574955 7.012205 6.326092 4.578174 1.106085 8.869988 5.234043 6.601557 6.938342 7.767084 8.323334 9.024705 9.271506 2.602586 3.132541 5.282182 3.111001 2.552083 6.996750 3.559034 5.187568 0.000000 7.201780 8.310127 6.514581 5.283919 4.247847 2.836391 5.315298 4.837176 2.197456 6.199977 6.965656 6.619704 5.472070 1.106405 8.469503 6.312433 7.691404 8.021962 8.843425 9.402410 10.111358 10.362723 3.156694 2.584548 4.477298 2.550276 3.108527 7.481064 4.642542 6.148504 1.784987 0.000000 7.866356 8.639768 6.586751 5.731050 4.762510 3.538121 5.501032 5.554310 2.201468 6.782472 7.313332 6.780477 5.375362 1.105420 9.004653 6.621228 8.067255 8.563623 9.110439 9.965119 10.438305 10.823780 3.814314 3.792912 5.433820 2.536158 2.526698 7.490947 4.488756 5.761668 1.788635 1.787221 0.000000 2.119289 2.118630 7.441336 8.631546 5.481621 6.886010 5.469874 4.441395 7.516537 3.117057 3.117476 4.440636 6.863309 8.971031 1.100838 8.284026 9.020608 10.079355 8.937417 10.962683 9.925702 10.893954 7.629079 7.037728 4.892756 7.017739 7.627733 4.903116 7.636767 7.027901 9.576627 9.100867 9.537037 0.000000 2.122874 2.123704 6.841736 7.860942 5.213523 6.611362 5.202187 4.217700 7.584164 2.939323 2.939178 4.218017 6.579992 8.977218 1.106494 7.472997 8.005400 8.931744 7.920440 9.695639 8.775190 9.625296 7.178488 6.673623 4.692693 7.295564 7.782258 4.701156 7.371246 6.951445 9.430370 9.039193 9.718483 1.841803 0.000000 8.852519 8.558300 4.037313 2.536286 5.998944 5.707956 5.738368 7.017709 6.806106 7.657551 7.455750 6.560440 5.068975 7.035191 9.270897 2.666108 2.168145 1.094964 3.440014 2.189533 3.923959 3.448711 4.693572 6.030429 7.490623 7.775686 6.808531 6.706191 4.860148 5.881207 6.265426 7.324585 7.965899 10.325608 9.207921 0.000000 7.613925 6.187936 2.410925 4.020353 5.660894 6.327701 4.504360 6.575899 7.261467 6.492156 5.527999 4.435651 3.826829 8.222817 7.382108 2.764038 2.173611 3.442995 1.093383 3.926523 2.184954 3.446661 5.742579 7.093361 7.526133 7.961559 6.806146 3.872196 4.519851 3.984036 7.803700 8.845985 8.982743 8.274790 7.405540 4.332003 0.000000 10.585527 10.028902 5.824255 4.951476 8.213712 8.127644 7.786562 9.104664 9.285995 9.517823 9.154225 8.313122 7.137289 9.561909 10.765017 4.668709 3.443010 2.174468 3.928562 1.095320 3.444886 2.181030 7.161271 8.417996 9.626278 10.226685 9.239590 8.254119 7.132796 7.806891 8.779180 9.832964 10.485588 11.835236 10.507261 2.526794 5.021841 0.000000 9.563676 8.086490 4.829676 5.849631 7.962379 8.569280 6.916891 8.760773 9.619029 8.597952 7.653309 6.749719 6.305265 10.463326 9.176321 4.719419 3.441458 3.924649 2.174707 3.444482 1.095395 2.179999 7.884980 9.206011 9.647696 10.362138 9.230612 6.160248 6.897464 6.485547 9.933420 11.011014 11.273592 10.082792 8.958345 5.019344 2.518983 4.349350 0.000000 10.884047 9.823805 6.111750 6.193577 9.003348 9.294350 8.244599 9.824845 10.450250 9.904680 9.228179 8.381044 7.606928 11.014182 10.717647 5.415293 3.923647 3.439277 3.441576 2.180799 2.180408 1.095887 8.442394 9.744959 10.537230 11.309289 10.230424 8.030564 7.921681 8.034966 10.329031 11.418434 11.901181 11.722976 10.392677 4.357091 4.353038 2.511861 2.510145 0.000000 C18H18O4 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 0 280.19019999999983 AuxInfo=1/0/N:14,9,22,20,21,6,18,19,8,12,13,15,17,5,7,10,11,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3CC3C3CC3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s8;s2s10;s7s11;s3s7;s9;s1s2;s3s4;s16;s17;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3527158 0.1565096 0.1190535 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= 14196 NPrTT= 72906 LenC2= 11986 LenP2D= 37572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.10D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.967346844276 -995.938781356465 0.028565487812 -996.162091599617 -0.223310243152 -995.504079826635 0.658011772982 -996.265615484949 -0.761535658315 -996.316646779072 -0.051031294123 -996.321135214996 -0.004488435924 -996.321267591281 -0.000132376285 -996.321296752967 -0.000029161686 -996.321302211792 -0.000005458824 -996.321284063441 0.000018148351 -996.321284330511 -0.000000267070 -996.321284306597 0.000000023914 -996.321284553306 -0.000000246709 -996.321284593493 -0.000000040188 -996.321284594515 -0.000000001022 -996.321284594606 -0.000000000091 -996.321284594672 -0.000000000066 -996.321284595 18 9.914760779250e+02 -5.690558845634e+03 2.019583869007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.36D+02 9.79D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.88D+02 2.25D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 8.33D-01 6.80D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.05D-04 2.02D-03. 83 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.15D-08 2.91D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 8.57D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.76D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.466 0.247 230.626 0.090 -17.939 150.902 398.754 -1.189 432.911 16.587 -74.464 309.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3679.800S Fri Feb 9 23:44:53 2018 -18.81218 -18.81067 -18.80386 -18.75839 -10.02850 -10.01843 -9.97056 -9.96844 -9.95779 -9.92911 -9.92056 -9.91943 -9.91865 -9.91786 -9.91697 -9.91695 -9.91663 -9.91477 -9.91163 -9.89181 -9.88861 -9.87881 -1.02881 -1.00284 -0.94520 -0.92626 -0.79344 -0.78815 -0.72635 -0.71457 -0.69714 -0.68529 -0.68212 -0.65201 -0.62818 -0.59667 -0.57678 -0.56245 -0.55466 -0.54556 -0.51972 -0.50897 -0.48529 -0.46875 -0.46370 -0.45846 -0.43985 -0.43853 -0.42134 -0.41186 -0.40795 -0.39927 -0.39826 -0.38955 -0.38501 -0.38309 -0.37604 -0.37032 -0.35888 -0.35541 -0.34438 -0.32793 -0.32515 -0.32450 -0.32208 -0.31467 -0.31167 -0.30899 -0.30120 -0.29726 -0.28986 -0.27913 -0.26564 -0.25567 -0.23766 -0.23644 -0.23020 -0.21888 -0.18418 -0.08676 -0.04712 -0.04575 -0.03274 0.00260 0.02620 0.05058 0.05339 0.06956 0.07972 0.09511 0.10105 0.10221 0.10343 0.11236 0.11392 0.12393 0.12590 0.13135 0.13642 0.14022 0.15239 0.15824 0.16016 0.16301 0.17282 0.17418 0.17768 0.17981 0.18235 0.18384 0.19017 0.20279 0.20549 0.20764 0.21106 0.22877 0.23305 0.23754 0.24332 0.24441 0.25276 0.25494 0.26231 0.26762 0.26978 0.27336 0.27982 0.28463 0.28954 0.29127 0.30886 0.31408 0.32064 0.32493 0.32876 0.33972 0.34192 0.34606 0.35210 0.35742 0.36195 0.36910 0.37353 0.37511 0.38059 0.38429 0.38758 0.39331 0.39882 0.40208 0.40746 0.41168 0.41412 0.42264 0.42362 0.42847 0.44518 0.44981 0.45854 0.46162 0.46531 0.47165 0.48101 0.50193 0.51415 0.52654 0.53200 0.54739 0.55319 0.57842 0.58797 0.59230 0.60142 0.60950 0.61960 0.62784 0.63888 0.65846 0.67409 0.70193 0.71465 0.72686 0.74540 0.75653 0.76259 0.78449 0.80409 0.81042 0.81914 0.83849 0.84688 0.86452 0.87558 0.88841 0.90314 0.91053 0.92459 0.94242 0.95037 0.95251 0.95936 0.99077 1.00260 1.01596 1.02948 1.03898 1.04505 1.05577 1.05825 1.07668 1.09114 1.11044 1.11652 1.12740 1.13497 1.15557 1.16766 1.17515 1.18729 1.21529 1.22390 1.26225 1.26698 1.29002 1.31402 1.34112 1.36145 1.39812 1.46237 1.48332 1.69328 1.73994 1.76706 1.79111 22.26732 22.30435 22.45613 22.47713 22.51553 22.54543 22.56084 22.57425 22.58073 22.59660 22.65429 22.65772 22.67159 22.69012 22.69596 22.70976 22.76396 22.79368 41.51934 41.52898 41.54800 41.56560 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 O O O O 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 -0.265275 -0.266260 -0.279143 -0.268954 0.417358 -0.607843 0.347591 -0.554666 -0.357846 0.188467 0.168002 -0.463947 -0.511248 -0.689539 -0.203554 0.216364 0.215303 -0.340675 -0.335212 -0.220021 -0.217522 -0.222311 0.270473 0.207980 0.262228 0.210909 0.197758 0.264510 0.251408 0.228465 0.220052 0.210418 0.218943 0.240286 0.232778 0.269670 0.268235 0.233262 0.231279 0.232275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.265275 -0.266260 -0.279143 -0.268954 0.417358 -0.129389 0.347591 -0.292438 0.050821 0.188467 0.168002 -0.199437 -0.031375 -0.040126 0.269510 0.216364 0.215303 -0.071005 -0.066978 0.013242 0.013757 0.009965 0.00000 1.94024080e-01 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