Gaussian 09 GINC-KIMIK2071 CBGUSER 000253335 EM64L-G09RevD.01 15-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 308.2002999999998 0 1 AuxInfo=1/0/N:24,22,23,19,20,17,18,14,13,9,16,11,21,8,12,6,10,15,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s6;s4s6;s7;s2s11;s9s12;s8;s3s8;s10s14;s8;s15;s17;s18s19;s1s5;s2;s3;s21;s9;s11;s13;s14;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2844.inp" -scrdir="/scratch/" chk=000253335.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253335 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 7 21 12 22 15 23 10 21 7 9 10 11 14 15 17 13 25 16 12 26 13 27 16 28 18 29 19 30 20 31 20 32 33 24 34 35 36 37 38 39 40 41 42 1.4037 1.3933 1.3694 1.4505 1.3744 1.4489 1.2141 1.2032 1.4052 1.4037 1.4953 1.3904 1.4633 1.4227 1.4031 1.395 1.0947 1.4793 1.4097 1.087 1.4051 1.0846 1.3419 1.1024 1.4007 1.0943 1.3976 1.0971 1.3972 1.0847 1.3975 1.088 1.0906 1.485 1.0938 1.0938 1.0984 1.0933 1.0937 1.099 1.1038 1.1013 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 15 7 7 9 1 1 6 14 14 15 6 6 13 4 4 6 7 7 12 2 2 11 9 9 12 8 8 16 3 3 8 10 10 14 8 8 19 15 15 20 17 17 20 18 18 19 1 1 5 2 2 2 34 34 35 3 3 3 37 37 38 21 21 21 40 40 41 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 9 10 10 6 11 11 15 17 17 13 25 25 6 16 16 12 26 26 11 13 13 12 27 27 16 28 28 8 18 18 14 29 29 19 30 30 20 31 31 20 32 32 19 33 33 5 24 24 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 121.8884 118.1112 118.3168 117.6145 123.4423 118.9342 119.3129 117.147 123.1563 119.8768 122.6775 117.4454 121.4609 118.7945 119.7445 121.2279 123.6227 115.1103 117.2277 121.9917 120.7782 112.718 125.5961 121.6849 118.8083 119.7921 121.3988 124.269 115.3429 120.3859 113.2797 124.8021 121.9176 122.2434 115.1223 122.6321 121.16 119.4005 119.439 118.7353 121.3474 119.9169 120.1112 119.7302 120.1576 120.6294 119.459 119.9116 122.0958 107.457 130.441 110.2875 110.2934 101.6114 112.1211 111.0352 111.0192 110.3756 110.3321 101.4877 112.1737 111.0652 110.9193 112.637 111.0865 110.3128 107.9912 107.1483 107.4434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 7 7 22 22 12 12 12 23 23 15 15 15 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 15 15 17 17 14 14 17 17 14 14 15 15 6 6 25 25 4 4 6 6 7 7 26 26 2 2 11 11 8 8 28 28 3 3 8 8 8 8 30 30 15 15 31 31 17 17 32 32 1 1 1 5 5 5 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 7 7 21 21 12 12 22 22 22 15 15 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 24 6 11 5 24 11 13 34 35 36 8 18 37 38 39 1 11 1 11 13 25 13 25 4 16 4 16 12 26 12 26 16 28 16 28 3 18 3 18 19 30 19 30 12 27 12 27 14 29 14 29 2 13 2 13 9 27 9 27 10 29 10 29 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 40 41 42 40 41 42 95.5857 -91.2998 0.4671 -178.716 -179.8542 -0.2179 62.353 -62.0308 -179.831 178.8589 -1.4136 62.8901 -61.65 -179.287 170.2503 -2.4287 -8.6463 178.6746 2.4197 -177.7082 -178.6323 1.2398 132.4273 -49.765 -46.4555 131.3521 -171.8786 7.5621 0.9484 -179.6109 -168.7666 11.7827 11.4534 -167.9973 -0.2261 -179.9625 179.5652 -0.1712 179.7665 0.0232 -0.0186 -179.7618 -0.9885 179.313 179.1406 -0.5578 -27.3837 152.0908 154.8676 -25.6578 -179.7464 0.6012 0.8057 -178.8467 179.8168 -0.4897 -0.5775 179.116 -177.3344 3.2305 2.0901 -177.3449 -179.6121 0.5961 0.093 -179.6989 0.2837 179.9211 -179.9731 -0.3357 0.1778 -179.8491 179.9727 -0.0542 -0.3656 179.6614 179.9986 0.0256 -7.377 -128.6737 112.2931 173.5323 52.2356 -66.7976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13411 LenP2D= 41922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.66D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00187 0.00389 0.00805 0.00978 0.01029 0.01041 0.01489 0.01696 0.01731 0.01899 0.01922 0.01964 0.01990 0.02011 0.02040 0.02056 0.02067 0.02088 0.02094 0.02097 0.02104 0.02112 0.02117 0.02119 0.02122 0.02126 0.02139 0.02385 0.02640 0.03335 0.04524 0.04831 0.06759 0.07146 0.09928 0.09944 0.10615 0.10625 0.15173 0.15408 0.15786 0.15959 0.15977 0.15988 0.16000 0.16000 0.16001 0.16002 0.16007 0.16011 0.16030 0.16035 0.16117 0.16133 0.16362 0.16580 0.20350 0.21544 0.22004 0.22308 0.22457 0.22473 0.23359 0.23755 0.24090 0.24434 0.24687 0.24917 0.25079 0.25266 0.25570 0.26219 0.27381 0.28393 0.29194 0.31997 0.32927 0.33251 0.33395 0.33462 0.33512 0.33800 0.33865 0.34047 0.34232 0.34308 0.34380 0.34383 0.34416 0.34511 0.34730 0.34891 0.35088 0.35352 0.35445 0.35620 0.36864 0.38275 0.38464 0.39042 0.40699 0.40965 0.41547 0.41988 0.43816 0.44486 0.44901 0.45416 0.45506 0.45798 0.46142 0.46866 0.48471 0.50444 0.51198 0.56629 0.61271 0.79258 1.00561 RFO step: Lambda=-2.24067028D-08. 1 2 0.00085701 0.00000047 0.00000024 0.00000008 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 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 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 2.70246 2.68665 2.64018 2.77244 2.64368 2.76884 2.41481 2.35159 2.69505 2.68158 2.84699 2.65260 2.76870 2.71581 2.69034 2.65677 2.06875 2.80155 2.67558 2.06160 2.68199 2.06586 2.59305 2.07249 2.67603 2.06631 2.65999 2.07026 2.66730 2.06670 2.67371 2.06865 2.07037 2.85612 2.09162 2.09152 2.07768 2.09197 2.09189 2.07765 2.08685 2.07749 2.08556 2.15053 2.05583 2.06549 2.03812 2.20143 2.04340 2.03928 2.10536 2.13190 2.08489 2.14974 2.04855 2.13931 2.03967 2.10421 2.07582 2.12269 2.08289 2.08102 2.12540 2.07676 2.00374 2.17755 2.10178 2.07354 2.09085 2.11880 2.20786 2.03479 2.04049 2.01844 2.15282 2.11192 2.11431 2.04402 2.12484 2.12825 2.07411 2.08067 2.09112 2.10653 2.08553 2.08610 2.09811 2.09895 2.10040 2.08505 2.09772 2.16802 1.89456 2.22058 1.94150 1.94061 1.83209 1.91611 1.91627 1.91566 1.94152 1.94157 1.83097 1.91640 1.91557 1.91614 1.91574 1.91544 1.92745 1.91362 1.86624 1.92479 2.52139 -0.74121 -0.07677 3.07250 -3.12666 -0.00146 1.06575 -1.07567 3.13723 3.12624 -0.01889 1.08492 -1.05757 -3.12828 2.99010 -0.02850 -0.12719 3.13740 0.03830 -3.10294 -3.12534 0.01660 2.65683 -0.54796 -0.46039 2.61801 -3.01532 0.12299 -0.00129 3.13702 3.05663 -0.07385 -0.09005 3.06266 -0.00272 -3.14086 -3.13951 0.00553 3.14084 -0.01916 -0.00575 3.11745 -0.01787 3.12283 3.12337 -0.01912 -0.17765 2.95705 3.02890 -0.11959 -3.13403 0.02318 0.01076 -3.11521 -3.13826 0.00424 -0.01393 3.12857 3.11670 -0.01767 -0.03604 3.11277 -3.13926 0.00207 -0.00139 3.13994 0.00178 3.13599 -3.12134 0.01287 -0.00279 -3.14048 3.13906 0.00137 0.00262 3.14028 -3.13159 0.00607 -1.12816 3.05080 0.92518 2.02140 -0.08282 -2.20843 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 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 0.00002 -0.00002 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 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00012 0.00009 -0.00006 -0.00009 -0.00064 -0.00068 -0.00045 -0.00049 0.00001 0.00002 -0.00003 -0.00002 0.00057 0.00063 0.00077 0.00083 0.00005 0.00008 -0.00015 -0.00011 -0.00006 0.00010 0.00014 0.00030 -0.00008 -0.00003 -0.00005 0.00000 0.00020 0.00006 0.00024 0.00010 0.00005 0.00007 0.00003 0.00006 0.00001 -0.00004 -0.00002 -0.00007 0.00008 0.00023 0.00003 0.00017 0.00005 0.00001 0.00001 -0.00003 -0.00007 0.00003 -0.00023 -0.00013 0.00007 -0.00003 0.00011 0.00001 -0.00004 0.00006 -0.00014 -0.00004 0.00061 0.00053 0.00055 0.00052 0.00044 0.00045 0.00010 0.00013 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00006 -0.00002 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00007 0.00002 0.00003 0.00005 0.00004 -0.00009 0.00005 -0.00011 0.00015 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00012 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00012 0.00003 0.00003 0.00000 0.00005 0.00102 0.00112 -0.00023 -0.00040 0.00003 0.00005 0.00001 0.00002 0.00001 0.00040 0.00040 -0.00032 -0.00032 -0.00031 0.00008 -0.00003 0.00019 0.00008 0.00005 0.00003 -0.00005 -0.00007 -0.00054 -0.00055 -0.00043 -0.00044 -0.00010 -0.00006 -0.00001 0.00003 0.00073 0.00070 0.00087 0.00084 0.00006 0.00006 -0.00008 -0.00008 -0.00003 0.00011 0.00011 0.00025 -0.00004 -0.00001 -0.00002 0.00000 0.00037 0.00027 0.00038 0.00028 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00007 0.00018 0.00011 0.00021 0.00000 -0.00003 0.00000 -0.00002 -0.00006 0.00002 -0.00020 -0.00013 0.00006 -0.00001 0.00008 0.00001 -0.00003 0.00004 -0.00010 -0.00003 0.00075 0.00078 0.00078 0.00057 0.00061 0.00061 2.70256 2.68678 2.64017 2.77243 2.64367 2.76883 2.41485 2.35153 2.69504 2.68160 2.84694 2.65263 2.76867 2.71583 2.69035 2.65674 2.06875 2.80154 2.67558 2.06159 2.68200 2.06586 2.59306 2.07249 2.67602 2.06631 2.65997 2.07027 2.66729 2.06669 2.67370 2.06864 2.07037 2.85602 2.09161 2.09150 2.07768 2.09196 2.09188 2.07766 2.08684 2.07746 2.08563 2.15056 2.05586 2.06554 2.03815 2.20134 2.04345 2.03916 2.10551 2.13188 2.08489 2.14975 2.04853 2.13930 2.03962 2.10426 2.07583 2.12271 2.08286 2.08100 2.12541 2.07677 2.00372 2.17754 2.10182 2.07351 2.09087 2.11880 2.20790 2.03479 2.04044 2.01845 2.15281 2.11192 2.11430 2.04402 2.12485 2.12826 2.07412 2.08065 2.09113 2.10654 2.08552 2.08610 2.09812 2.09894 2.10041 2.08505 2.09772 2.16813 1.89444 2.22059 1.94149 1.94062 1.83210 1.91611 1.91626 1.91565 1.94153 1.94157 1.83097 1.91640 1.91557 1.91613 1.91575 1.91532 1.92748 1.91365 1.86624 1.92484 2.52241 -0.74010 -0.07699 3.07211 -3.12662 -0.00142 1.06577 -1.07566 3.13724 3.12664 -0.01849 1.08461 -1.05790 -3.12859 2.99018 -0.02852 -0.12700 3.13748 0.03835 -3.10291 -3.12539 0.01653 2.65629 -0.54851 -0.46082 2.61757 -3.01541 0.12292 -0.00129 3.13704 3.05736 -0.07314 -0.08918 3.06350 -0.00266 -3.14081 -3.13959 0.00545 3.14081 -0.01904 -0.00564 3.11770 -0.01790 3.12282 3.12335 -0.01912 -0.17727 2.95733 3.02928 -0.11931 -3.13400 0.02320 0.01075 -3.11523 -3.13826 0.00422 -0.01392 3.12856 3.11678 -0.01750 -0.03593 3.11298 -3.13927 0.00205 -0.00139 3.13992 0.00173 3.13601 -3.12155 0.01274 -0.00273 -3.14049 3.13914 0.00138 0.00259 3.14032 -3.13170 0.00604 -1.12741 3.05158 0.92597 2.02198 -0.08221 -2.20783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.004358 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.709794e-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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 7 21 12 22 15 23 10 21 7 9 10 11 14 15 17 13 25 16 12 26 13 27 16 28 18 29 19 30 20 31 20 32 33 24 34 35 36 37 38 39 40 41 42 1.4301 1.4217 1.3971 1.4671 1.399 1.4652 1.2779 1.2444 1.4262 1.419 1.5066 1.4037 1.4651 1.4371 1.4237 1.4059 1.0947 1.4825 1.4159 1.091 1.4192 1.0932 1.3722 1.0967 1.4161 1.0934 1.4076 1.0955 1.4115 1.0936 1.4149 1.0947 1.0956 1.5114 1.1068 1.1068 1.0995 1.107 1.107 1.0994 1.1043 1.0994 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 12 15 7 7 9 1 1 6 14 14 15 6 6 13 4 4 6 7 7 12 2 2 11 9 9 12 8 8 16 3 3 8 10 10 14 8 8 19 15 15 20 17 17 20 18 18 19 1 1 5 2 2 2 34 34 35 3 3 3 37 37 38 21 21 21 40 40 41 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 9 10 10 6 11 11 15 17 17 13 25 25 6 16 16 12 26 26 11 13 13 12 27 27 16 28 28 8 18 18 14 29 29 19 30 30 20 31 31 20 32 32 19 33 33 5 24 24 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 123.2165 117.7905 118.3441 116.7756 126.1324 117.0782 116.842 120.6282 122.1491 119.4552 123.1708 117.3734 122.5733 116.8646 120.5621 118.9359 121.6209 119.3406 119.2339 121.7765 118.9893 114.806 124.7644 120.423 118.8049 119.7971 121.398 126.5008 116.5849 116.9114 115.6479 123.3478 121.004 121.1408 117.1135 121.7445 121.9399 118.838 119.2138 119.8126 120.6953 119.4921 119.525 120.2128 120.2608 120.3442 119.4648 120.1907 124.2186 108.55 127.2297 111.2398 111.1887 104.9711 109.7851 109.794 109.7591 111.2407 111.2438 104.9068 109.8018 109.7539 109.7869 109.7636 109.7467 110.4348 109.6425 106.9277 110.2825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 7 7 22 22 12 12 12 23 23 15 15 15 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 15 15 17 17 14 14 17 17 14 14 15 15 6 6 25 25 4 4 6 6 7 7 26 26 2 2 11 11 8 8 28 28 3 3 8 8 8 8 30 30 15 15 31 31 17 17 32 32 1 1 1 5 5 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 7 7 21 21 12 12 22 22 22 15 15 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 6 11 5 24 11 13 34 35 36 8 18 37 38 39 1 11 1 11 13 25 13 25 4 16 4 16 12 26 12 26 16 28 16 28 3 18 3 18 19 30 19 30 12 27 12 27 14 29 14 29 2 13 2 13 9 27 9 27 10 29 10 29 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 40 41 42 40 41 144.465 -42.4685 -4.3984 176.0415 -179.1442 -0.0838 61.0632 -61.6315 179.7499 179.1201 -1.0825 62.1616 -60.5945 -179.237 171.3198 -1.6329 -7.2875 179.7598 2.1947 -177.7855 -179.0686 0.9513 152.2251 -31.3958 -26.3784 150.0006 -172.765 7.0465 -0.0738 179.7378 175.132 -4.231 -5.1597 175.4773 -0.1558 -179.9583 -179.8809 0.3166 179.9567 -1.0975 -0.3293 178.6165 -1.0236 178.9252 178.9558 -1.0954 -10.1784 169.4265 173.5431 -6.852 -179.5668 1.3284 0.6164 -178.4885 -179.8089 0.2432 -0.798 179.2541 178.5739 -1.0125 -2.0649 178.3486 -179.8665 0.1186 -0.0797 179.9055 0.1022 179.6793 -178.8398 0.7373 -0.1596 -179.936 179.8551 0.0786 0.1499 179.9247 -179.427 0.3478 -64.6389 174.798 53.0092 115.818 -4.7452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 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5.697823 4.621007 5.688383 6.983424 5.906752 5.139108 6.547555 7.366335 5.760373 6.816439 5.106179 4.926450 7.224005 5.469016 6.623714 2.148409 8.699291 8.989975 1.099360 7.842559 4.714651 8.446484 6.691859 4.257512 4.225509 8.202495 5.277165 7.256568 9.156531 9.056271 9.149260 8.924155 9.566143 9.616842 1.801194 0.000000 2.593582 7.281589 5.979376 5.620353 3.208053 4.707971 3.990229 4.049741 6.105863 4.535901 4.948992 6.296611 6.797887 4.070458 5.156088 3.595420 3.562249 5.728252 4.342670 5.376771 2.160337 8.666432 7.248654 1.103630 6.800892 4.901490 7.887378 4.954800 2.950417 3.048303 6.701736 4.494815 6.169350 8.973023 8.955275 9.304525 7.225707 7.875104 7.833001 1.774041 1.807695 0.000000 0.4568740 0.1035704 0.0883243 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13079 LenP2D= 40408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.80D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1109.06593116559 -1109.03839569882 0.027535466769 -1109.30166436931 -0.263268670490 -1109.40449692902 -0.102832559706 -1109.47247486283 -0.067977933812 -1109.47650918081 -0.004034317978 -1109.47733060486 -0.000821424050 -1109.47748875766 -0.000158152807 -1109.47751015606 -0.000021398392 -1109.47747020702 0.000039949032 -1109.47747919086 -0.000008983839 -1109.47747624015 0.000002950710 -1109.47747975852 -0.000003518372 -1109.47747985173 -0.000000093210 -1109.47747985345 -0.000000001721 -1109.47747985360 -0.000000000148 -1109.47747985362 -0.000000000019 -1109.47747985364 -0.000000000017 -1109.47747985 18 1.105553407939e+03 -6.520651591451e+03 2.341065311717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -4.03169794e-01 -2.22273611e-01 -5.06227308e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001376720 -0.015929099 0.011361620 0.010446000 -0.002815678 -0.008106813 0.001144740 -0.001168618 0.009725335 -0.011764209 -0.002320768 0.081514951 -0.007693919 0.054760491 -0.042774200 0.001800089 0.004215030 0.004189557 0.003409777 0.002090786 -0.004248691 0.001901720 0.001673793 0.002530304 -0.003634251 0.004088777 0.007909653 0.007338746 0.001235568 -0.069203031 -0.003592631 0.004388569 0.006347030 -0.004954450 -0.006691495 -0.006913440 0.005072723 0.002727811 0.001406649 -0.026214606 -0.010089115 0.006527081 0.008285957 -0.000637320 -0.000098018 0.020200453 0.009924725 -0.003461450 0.010375216 0.004796391 -0.008193987 -0.004033938 -0.001384477 0.004069013 0.004151044 0.003489902 -0.009631669 -0.009394234 -0.000105420 -0.008168604 0.007069439 -0.046575349 0.029444098 0.004798217 -0.007613369 -0.010490617 0.010168137 -0.000220181 0.010635382 -0.012403007 -0.019182415 -0.004472078 -0.001108965 -0.000339147 0.000167653 0.001755748 -0.002335996 -0.001568781 0.004232327 0.003879745 0.002066671 0.004176125 0.002445802 -0.002368838 -0.001113499 -0.001164224 -0.001135934 -0.002136979 -0.001073032 -0.000785465 -0.005464995 -0.001471193 0.002268906 0.000631868 0.000792695 -0.004482538 -0.002812804 -0.000158553 -0.002239693 0.003831092 0.001737132 0.007735384 0.000677122 0.008659512 0.001417586 0.005395141 0.005320293 0.003201029 -0.006611934 -0.006195920 -0.001845539 -0.007872442 0.003816294 0.000018852 -0.007816145 -0.001853279 0.002380034 0.001654029 0.004807211 -0.000479277 -0.001107575 0.001986141 -0.002727635 -0.000161850 0.002487977 -0.001520491 0.081514951 0.013862866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.49993253989 -1109.49997836418 -0.000045824295 -1109.49997989034 -0.000001526162 -1109.50011004498 -0.000130154637 -1109.50011002774 0.000000017244 -1109.50010884866 0.000001179080 -1109.50011433543 -0.000005486777 -1109.50011461501 -0.000000279575 -1109.50011461695 -0.000000001942 -1109.50011461710 -0.000000000153 -1109.50011461715 -0.000000000042 -1109.50011461720 -0.000000000051 -1109.50011462 12 1.104195389788e+03 -6.370999032240e+03 2.267003445521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820164 -18.802896 -18.802824 -18.774864 -18.732582 -10.045447 -9.981625 -9.978293 -9.976777 -9.975182 -9.958934 -9.957449 -9.924863 -9.920209 -9.917519 -9.916557 -9.916279 -9.915154 -9.914781 -9.913682 -9.911793 -9.911653 -9.911186 -9.901225 -1.020894 -0.980061 -0.979210 -0.952279 -0.925364 -0.788673 -0.788022 -0.728287 -0.714577 -0.703419 -0.692747 -0.679630 -0.672679 -0.648939 -0.639561 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85932 0.94637 0.90315 1.20410 1.16994 1.05959 0.41316 0.38745 0.22306 1.13233 0.85935 0.94642 0.90069 0.98660 1.22906 1.21299 0.18092 0.40560 0.40410 1.13231 0.85938 0.94368 0.90173 1.11764 1.29828 1.01785 0.30777 0.46945 0.22394 1.13254 0.85917 0.97419 0.87140 1.33212 0.98039 1.05032 0.45590 0.36160 0.22895 1.13255 0.85913 0.97969 0.85480 1.08237 1.10837 1.18273 0.32647 0.34230 0.33352 1.17430 0.81382 0.74646 0.49243 0.90748 0.84721 0.86746 -0.05615 0.10250 -0.03514 1.17445 0.81381 0.76984 0.35721 0.87121 0.79612 0.85777 -0.00883 0.04290 0.01487 1.17432 0.81387 0.75119 0.45639 0.89702 0.80337 0.91654 -0.14531 0.21792 -0.20153 1.17440 0.81395 0.75401 0.57435 0.90725 0.81413 0.88075 0.04778 0.19900 0.17858 1.17458 0.81372 0.78439 0.39296 0.92470 0.69856 0.85627 0.05947 0.19093 0.03805 1.17427 0.81402 0.74526 0.56076 0.89368 0.85740 0.90263 0.10403 0.23320 0.19252 1.17449 0.81394 0.77840 0.32708 0.77479 0.86033 0.88779 -0.04624 0.08627 -0.00231 1.17429 0.81409 0.74339 0.54837 0.92358 0.85115 0.86974 0.09818 0.22275 0.13390 1.17442 0.81389 0.75859 0.56920 0.91948 0.70242 0.97226 -0.02070 0.20660 0.16019 1.17447 0.81382 0.77378 0.35768 0.96119 0.80380 0.75844 -0.03317 0.19405 -0.00841 1.17437 0.81389 0.75304 0.53634 0.91505 0.77486 0.92600 0.00645 0.25555 0.10525 1.17439 0.81397 0.75325 0.55895 0.93713 0.75661 0.91436 0.15587 0.23834 0.06283 1.17431 0.81411 0.74574 0.53467 0.91839 0.80447 0.91781 0.14363 0.28200 0.03475 1.17438 0.81414 0.75050 0.53381 0.90280 0.77600 0.93843 -0.02210 0.24280 0.15741 1.17443 0.81411 0.75612 0.54077 0.93104 0.74896 0.91677 0.08506 0.23123 0.03161 1.17472 0.81401 0.81335 0.24576 0.81473 0.82515 0.77311 0.10146 0.11098 0.08924 1.17435 0.81431 0.74897 0.68916 0.83526 0.88684 0.91298 0.15085 0.15051 0.17213 1.17435 0.81431 0.74885 0.68832 0.76652 0.95976 0.90806 0.09732 0.18028 0.19625 1.17416 0.81431 0.72634 0.72254 0.90266 0.89068 0.95399 0.18411 0.17469 0.20877 0.50966 0.21287 0.50612 0.20309 0.51469 0.23867 0.50617 0.19223 0.51777 0.26512 0.51715 0.25141 0.51560 0.24196 0.51551 0.25273 0.51558 0.25542 0.51145 0.26367 0.51139 0.26259 0.51262 0.23865 0.51152 0.26558 0.51137 0.26463 0.51229 0.23573 0.50145 0.24262 0.50527 0.24923 0.50245 0.23480 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.298486 -0.258056 -0.272029 -0.246575 -0.201938 0.139618 0.310644 0.316214 -0.344194 0.066364 -0.477758 0.345476 -0.379456 -0.256365 0.204359 -0.260785 -0.365691 -0.369875 -0.268175 -0.230087 0.237486 -0.535364 -0.534022 -0.752248 0.277467 0.290788 0.246640 0.301600 0.217109 0.231445 0.242433 0.231760 0.229002 0.224878 0.226024 0.248737 0.222903 0.223991 0.251982 0.255926 0.245501 0.262757 0.00000 -8.45656102e-01 -3.22571939e-01 -1.52203328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1494 -0.8199 -0.3869 2.3328 -83.5625 -134.5072 -144.7677 14.9930 6.7918 4.7110 37.3833 -13.5614 -23.8218 14.9930 6.7918 4.7110 -45.1995 -10.4500 61.5968 28.9477 55.5548 135.7913 -85.1859 -15.9182 12.4379 25.7508 -9107.3968 -844.7443 -2405.2788 195.9963 154.7495 -541.1736 -299.7924 210.2206 -345.5636 -2109.0115 -2228.2577 -500.3566 -68.8531 31.7764 -148.8519 0 -1109.5001146 6.137E-9 1.432E-5 27.7935432,-10.0825828,-17.7109604,11.1469415,5.0495102,3.5024811 C01 [X(C19H18O5)] -0.8456561 -0.3225719 -0.1522033 @ -0.000048454 -0.000020404 0.000034853 -0.000001006 0.000002555 0.000002885 -0.000009705 0.000009165 -0.000005308 -0.000004853 -0.000002607 0.000028228 -0.000026870 -0.000031117 0.000030734 -0.000009121 0.000008798 0.000001130 0.000017215 0.000002842 0.000020917 0.000013441 0.000004495 0.000010607 0.000023740 0.000007732 -0.000000091 0.000014883 -0.000009379 -0.000033387 0.000013336 0.000005757 -0.000004047 -0.000004991 -0.000003088 -0.000003857 -0.000008984 0.000003347 0.000008315 -0.000013886 0.000001033 -0.000012991 -0.000003435 -0.000005042 0.000004360 0.000007240 -0.000003104 0.000004535 -0.000010619 -0.000001765 -0.000005430 -0.000000240 0.000002527 0.000000337 0.000005640 0.000003442 0.000001703 0.000000589 0.000001644 0.000003000 0.000014881 0.000026376 -0.000103125 -0.000000057 -0.000000446 -0.000000107 0.000004362 -0.000007382 -0.000001378 0.000030353 -0.000000772 0.000020133 -0.000004738 -0.000002996 -0.000000329 -0.000004170 -0.000002027 -0.000000238 -0.000000784 -0.000002968 -0.000000086 0.000003073 -0.000002373 0.000002986 0.000001017 0.000000829 -0.000003749 0.000003192 -0.000002815 -0.000002208 0.000002429 -0.000000091 -0.000002593 -0.000000825 0.000001165 0.000002158 0.000000198 0.000000852 0.000000265 -0.000000204 -0.000000227 -0.000002356 0.000001393 -0.000002993 0.000001231 0.000000656 0.000000435 0.000000665 -0.000000201 0.000002266 -0.000000229 0.000002010 -0.000001934 0.000002388 -0.000000101 -0.000001966 0.000000379 0.000002081 0.000003281 -0.000007008 0.000009107 0.000008045 0.000005088 -0.000017589 0.000008908 0.000001622 308.2002999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,14,13,9,16,11,21,8,12,6,10,15,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s6;s4s6;s7;s2s11;s9s12;s8;s3s8;s10s14;s8;s15;s17;s18s19;s1s5;s2;s3;s21;s9;s11;s13;s14;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000253335 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:24,22,23,19,20,17,18,14,13,9,16,11,21,8,12,6,10,15,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s6;s4s6;s7;s2s11;s9s12;s8;s3s8;s10s14;s8;s15;s17;s18s19;s1s5;s2;s3;s21;s9;s11;s13;s14;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4713.inp" -scrdir="/scratch/" chk=000253335-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 000253335 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000149 0.000036 0.089799 0.026706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.389456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1890.3000944297 276 648 276 86 86 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 42 42 42 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 0 308.2002999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,14,13,9,16,11,21,8,12,6,10,15,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s6;s4s6;s7;s2s11;s9s12;s8;s3s8;s10s14;s8;s15;s17;s18s19;s1s5;s2;s3;s21;s9;s11;s13;s14;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829335 0.000000 6.608412 10.657880 0.000000 4.141726 6.437213 4.799946 0.000000 2.357892 4.871181 8.314126 6.202135 0.000000 2.433287 4.247742 6.439691 2.401164 4.178988 0.000000 1.430080 3.665849 7.151009 3.694959 2.910983 1.426162 0.000000 4.839926 9.094018 2.400625 4.330279 6.163856 5.112583 5.521726 0.000000 3.712085 3.746201 7.409514 2.827115 5.170999 1.419033 2.423014 6.292337 0.000000 2.965063 5.752854 4.973036 1.277862 4.944656 1.506563 2.614868 3.879095 2.495942 0.000000 2.461885 2.369896 8.553171 4.849394 2.981374 2.476855 1.403694 6.887071 2.813683 3.893286 0.000000 3.745783 1.397121 9.278854 5.056457 4.280315 2.854196 2.432327 7.778056 2.431794 4.357648 1.415853 0.000000 4.243255 2.495492 8.776563 4.220554 5.236990 2.477573 2.820205 7.529400 1.405901 3.817160 2.460486 1.419248 0.000000 4.054282 7.988624 2.763188 2.870424 5.754040 3.841390 4.477715 1.465135 4.951326 2.486918 5.870079 6.626556 6.246484 0.000000 6.145179 10.426989 1.398977 5.155028 7.544846 6.338226 6.842101 1.437145 7.451122 4.983537 8.228790 9.087044 8.750994 2.506560 0.000000 2.889212 6.639696 4.126632 2.411907 4.614630 2.580005 3.147178 2.534018 3.792508 1.482517 4.524126 5.290812 5.003372 1.372181 3.802864 0.000000 4.779136 9.097593 3.694973 5.276032 5.563087 5.493438 5.605710 1.423666 6.744362 4.542075 6.863841 7.876635 7.834876 2.540856 2.444110 3.063318 0.000000 7.136360 11.556958 2.478011 6.549539 8.260055 7.583680 7.957707 2.483403 8.742621 6.296673 9.314274 10.252351 10.004219 3.812187 1.416094 5.010640 2.821615 0.000000 5.991774 10.363350 4.227649 6.639961 6.490338 6.885132 6.914493 2.475579 8.140475 5.946833 8.123949 9.186984 9.204581 3.831622 2.830301 4.469101 1.407607 2.451917 0.000000 7.066463 11.524194 3.749932 7.181899 7.796131 7.813723 7.984488 2.858111 9.040068 6.696698 9.263933 10.292495 10.201214 4.322823 2.446435 5.273573 2.438464 1.411477 1.414864 0.000000 1.421716 5.271393 7.334656 5.455207 1.244409 3.692706 2.508777 5.305919 4.894773 4.222571 3.050269 4.446042 5.220584 4.866122 6.634139 3.812156 4.861302 7.404746 5.860383 7.067173 0.000000 6.155886 1.467112 11.588348 7.100496 6.292888 5.161596 4.883324 10.161375 4.297705 6.617097 3.718680 2.452692 2.893419 8.975452 11.459251 7.658455 10.254029 12.643013 11.551860 12.680915 6.695223 0.000000 8.023941 12.075990 1.465208 6.054980 9.733804 7.846139 8.585338 3.750007 8.760408 6.364791 9.986665 10.692408 10.142940 4.226978 2.459739 5.587231 4.903327 2.875135 5.131030 4.286304 8.731979 12.978016 0.000000 2.381758 6.675728 7.016242 6.083363 2.471571 4.764290 3.757558 5.070475 6.083342 4.933365 4.442277 5.847049 6.557666 4.939610 6.231478 4.231255 4.546675 6.823079 5.321098 6.422710 1.511392 8.109104 8.308083 0.000000 4.572329 4.660843 7.187797 2.463299 6.156340 2.148503 3.405008 6.365666 1.094734 2.625068 3.907948 3.432605 2.177191 4.966847 7.394043 4.013756 6.990358 8.733243 8.386841 9.166019 5.813324 4.976707 8.460829 6.910779 0.000000 2.726859 2.550163 9.210217 5.821355 2.523763 3.471241 2.184810 7.420243 3.904351 4.795145 1.090955 2.166108 3.440387 6.543684 8.779203 5.223254 7.236784 9.770922 8.402474 9.599934 2.833408 4.014770 10.643413 4.181885 4.998601 0.000000 5.335415 2.793690 9.544556 4.854445 6.254468 3.458255 3.913293 8.424131 2.167755 4.663344 3.458428 2.196816 1.093207 7.106274 9.601379 5.922107 8.783642 10.880741 10.157530 11.125874 6.300016 2.597887 10.870628 7.648375 2.505861 4.351291 0.000000 4.738177 8.386557 2.343564 2.515812 6.647378 4.142919 5.004215 2.188057 5.067152 2.651553 6.384559 6.996132 6.438017 1.096714 2.677613 2.109009 3.491668 4.090763 4.662568 4.895613 5.719688 9.265959 3.716160 5.803831 4.878565 7.148198 7.204421 0.000000 2.388979 6.337131 4.851711 3.352677 3.684605 2.743583 2.850175 2.829926 4.039970 2.207051 4.140635 5.076358 5.047052 2.158081 4.243255 1.093443 2.816571 5.251674 4.176431 5.220481 2.987914 7.466940 6.311934 3.494148 4.486211 4.683656 6.033629 3.100235 0.000000 4.043649 8.213283 4.571825 5.133904 4.566780 4.893161 4.841288 2.175221 6.151495 4.196480 6.011005 7.051302 7.123257 2.766673 3.438833 2.760753 1.095533 3.916985 2.164911 3.427990 3.990846 9.397477 5.873591 3.880325 6.525313 6.329763 8.094099 3.843735 2.153530 0.000000 8.134363 12.556638 2.752894 7.290692 9.326570 8.515011 8.948082 3.476769 9.636132 7.170253 10.320194 11.234632 10.932429 4.691932 2.186902 5.962948 3.915202 1.093649 3.438349 2.169847 8.440491 13.619590 2.550016 7.803094 9.556896 10.795641 11.782612 4.782302 6.287180 5.010526 0.000000 6.284473 10.543723 5.322123 7.425773 6.380418 7.381489 7.245190 3.463103 8.642629 6.612184 8.344585 9.454598 9.599151 4.713733 3.924962 5.137331 2.174966 3.444035 1.094684 2.182016 5.909633 11.770230 6.202359 5.346371 8.981076 8.509106 10.568066 5.627025 4.638319 2.493215 4.341361 0.000000 8.028319 12.505507 4.642847 8.276044 8.595867 8.876156 8.992195 3.953697 10.110359 7.785022 10.242140 11.301224 11.250764 5.418334 3.436501 6.352118 3.433596 2.171153 2.182017 1.095591 7.916089 13.683579 4.932263 7.181359 10.248335 10.523893 12.181418 5.970129 6.243263 4.334792 2.488794 2.517472 0.000000 6.406473 2.134026 11.549737 6.918002 6.893909 5.215413 5.112557 10.319069 4.222286 6.604431 4.085509 2.775938 2.876969 9.047057 11.549645 7.786934 10.554383 12.795893 11.895668 12.948965 7.123465 1.106839 12.893429 8.469000 4.767208 4.505664 2.389300 9.214842 7.739308 9.772816 13.729342 12.203188 13.982113 0.000000 6.460947 2.133349 11.538123 7.047475 6.552700 5.216224 5.119905 10.102468 4.231830 6.602607 4.095690 2.779129 2.885193 8.928212 11.399744 7.629214 10.185870 12.575824 11.476955 12.606894 7.009941 1.106781 12.925512 8.478477 4.784618 4.522264 2.398015 9.217943 7.445580 9.326802 13.552737 11.689938 13.605430 1.810908 0.000000 6.874821 2.048080 12.575803 8.153954 6.737946 6.136373 5.699022 11.072784 5.360861 7.617299 4.417335 3.324678 3.964039 9.932226 12.396428 8.595005 11.085699 13.546046 12.347591 13.519692 7.255627 1.099464 13.977657 8.649623 6.071402 4.471188 3.692067 10.268629 8.326194 10.187318 14.540595 12.500692 14.499314 1.805025 1.804591 0.000000 8.287133 12.564703 2.132513 6.744882 9.954101 8.391923 8.997468 4.130655 9.400311 6.956746 10.395939 11.201367 10.755311 4.764107 2.792367 6.100991 5.141321 2.869277 5.191320 4.216573 8.901886 13.540117 1.107025 8.296520 9.187561 10.971435 11.537850 4.369586 6.741918 6.153027 2.349121 6.218759 4.728303 13.460159 13.557725 14.508983 0.000000 8.686086 12.669498 2.132519 6.661011 10.256458 8.440304 9.209113 4.114956 9.317436 6.954460 10.605853 11.284763 10.703529 4.748961 2.781451 6.111864 5.121613 2.862014 5.173676 4.205115 9.331204 13.547025 1.106983 8.949929 8.979617 11.274912 11.404543 4.327851 6.775845 6.125386 2.352583 6.197850 4.719293 13.509347 13.416931 14.554509 1.811410 0.000000 8.341609 12.157914 2.045587 5.920801 10.217515 7.928278 8.783375 4.445202 8.719083 6.437793 10.166181 10.767548 10.113683 4.599743 3.328613 5.896963 5.723729 3.945298 6.108493 5.351604 9.190014 12.976324 1.099447 8.849470 8.316558 10.887593 10.770105 3.855293 6.748435 6.617120 3.644263 7.194328 6.028297 12.802197 12.930763 14.000944 1.804719 1.805049 0.000000 2.675601 6.778842 7.333682 6.297060 3.148985 5.040834 4.019729 5.641924 6.312923 5.250269 4.619178 6.002219 6.741628 5.403627 6.694852 4.739473 5.314253 7.334599 6.093640 7.063909 2.152339 8.204500 8.567831 1.104314 7.144176 4.309061 7.817113 6.130120 4.190264 4.775107 8.247453 6.205727 7.822153 8.460792 8.698319 8.714508 8.482712 9.311989 9.028840 0.000000 3.334353 7.244610 7.737664 7.089740 2.637406 5.697823 4.621008 5.688384 6.983424 5.906753 5.139108 6.547554 7.366336 5.760374 6.816440 5.106179 4.926450 7.224006 5.469017 6.623714 2.148409 8.699291 8.989976 1.099360 7.842560 4.714651 8.446484 6.691860 4.257513 4.225510 8.202496 5.277166 7.256569 9.156531 9.056271 9.149260 8.924155 9.566144 9.616843 1.801194 0.000000 2.593581 7.281588 5.979376 5.620352 3.208052 4.707970 3.990229 4.049741 6.105863 4.535901 4.948992 6.296610 6.797887 4.070457 5.156088 3.595419 3.562248 5.728252 4.342670 5.376771 2.160336 8.666432 7.248653 1.103630 6.800891 4.901490 7.887377 4.954800 2.950417 3.048303 6.701736 4.494815 6.169351 8.973022 8.955274 9.304525 7.225707 7.875104 7.833001 1.774042 1.807696 0.000000 C19H18O5 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 0 308.2002999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,14,13,9,16,11,21,8,12,6,10,15,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s6;s4s6;s7;s2s11;s9s12;s8;s3s8;s10s14;s8;s15;s17;s18s19;s1s5;s2;s3;s21;s9;s11;s13;s14;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4568740 0.1035704 0.0883243 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= 16290 NPrTT= 83994 LenC2= 13079 LenP2D= 40408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.80D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1109.08172357281 -1109.16647082183 -0.084747249029 -1109.14208232708 0.024388494758 -1107.40524845663 1.736833870446 -1107.40529020700 -0.000041750367 -1107.07390549019 0.331384716812 -1102.32662372921 4.747281760981 -1104.36866940911 -2.042045679909 -1108.93129899529 -4.562629586177 -1105.95853819652 2.972760798769 -1109.36602363733 -3.407485440810 -1109.45017472278 -0.084151085447 -1109.48568632567 -0.035511602890 -1109.49583396700 -0.010147641328 -1109.49980796699 -0.003973999993 -1109.50006567315 -0.000257706155 -1109.50011252570 -0.000046852559 -1109.50011677247 -0.000004246766 -1109.50011773370 -0.000000961224 -1109.50011801140 -0.000000277700 -1109.50011820199 -0.000000190597 -1109.50011823473 -0.000000032739 -1109.50011823611 -0.000000001382 -1109.50011823634 -0.000000000229 -1109.50011823661 -0.000000000271 -1109.50011823665 -0.000000000033 -1109.50011824 26 1.104195399846e+03 -6.370999134047e+03 2.267003521535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 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= 680000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.33D+03 2.82D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.48D+02 2.75D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.14D+00 8.06D-02. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.91D-04 2.01D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 8.15D-08 2.00D-05. 18 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.50D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.86D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.398 24.860 241.667 10.818 -15.372 124.336 760.789 35.079 513.609 27.599 -57.547 212.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6003.200S 2018-02-15T07:23:10.000+01:00 -18.82017 -18.80289 -18.80281 -18.77488 -18.73258 -10.04546 -9.98161 -9.97828 -9.97678 -9.97518 -9.95893 -9.95745 -9.92486 -9.92021 -9.91752 -9.91656 -9.91628 -9.91516 -9.91478 -9.91367 -9.91179 -9.91165 -9.91119 -9.90123 -1.02090 -0.98006 -0.97920 -0.95228 -0.92536 -0.78868 -0.78802 -0.72829 -0.71458 -0.70342 -0.69275 -0.67963 -0.67268 -0.64894 -0.63956 -0.59538 -0.59310 -0.56259 -0.54453 -0.52977 -0.51970 -0.49080 -0.48029 -0.46781 -0.45628 -0.45060 -0.44236 -0.43089 -0.42846 -0.42355 -0.42185 -0.41997 -0.41063 -0.40704 -0.39172 -0.38600 -0.38315 -0.38094 -0.37291 -0.37120 -0.35952 -0.35511 -0.35197 -0.34642 -0.34336 -0.33345 -0.33103 -0.32597 -0.31780 -0.30977 -0.29533 -0.28881 -0.28802 -0.28381 -0.27276 -0.26594 -0.24013 -0.22521 -0.21911 -0.20391 -0.19463 -0.18876 -0.10460 -0.06573 -0.05260 -0.03679 -0.03431 -0.00869 0.03372 0.03487 0.04044 0.05752 0.07511 0.08385 0.08652 0.09444 0.10146 0.10686 0.11321 0.11489 0.12217 0.13368 0.13834 0.14324 0.14945 0.15391 0.15846 0.16107 0.16199 0.16329 0.16366 0.16956 0.17867 0.18322 0.18833 0.19633 0.19869 0.20934 0.21662 0.21977 0.22335 0.22532 0.22735 0.23950 0.24369 0.24629 0.25102 0.25712 0.26403 0.26847 0.27917 0.28167 0.28699 0.29077 0.29180 0.29437 0.30299 0.30603 0.31042 0.32007 0.33036 0.33413 0.33493 0.34405 0.34959 0.35331 0.35580 0.36582 0.36970 0.37480 0.37639 0.38113 0.38518 0.38831 0.39885 0.40218 0.40639 0.41027 0.41263 0.41684 0.41959 0.42621 0.42900 0.43374 0.44151 0.45523 0.46274 0.47145 0.47383 0.48265 0.49182 0.49794 0.51621 0.52662 0.53185 0.53692 0.56574 0.57060 0.57733 0.58388 0.60083 0.61150 0.61645 0.62304 0.63167 0.65648 0.66182 0.67391 0.68308 0.70394 0.71032 0.73429 0.73531 0.74730 0.75815 0.77150 0.78496 0.79561 0.80344 0.82683 0.83488 0.85220 0.86130 0.86502 0.88078 0.88764 0.89770 0.91333 0.91959 0.93848 0.95004 0.96636 0.98291 0.99058 0.99509 1.01075 1.01919 1.03439 1.03845 1.04330 1.05568 1.06328 1.07416 1.08447 1.08892 1.10066 1.10771 1.12287 1.14278 1.15866 1.16761 1.17615 1.19122 1.21462 1.25867 1.27637 1.28588 1.31164 1.34579 1.41965 1.45196 1.45666 1.50740 1.62969 1.67877 1.71268 1.77594 1.78758 22.24930 22.36097 22.37352 22.49426 22.50453 22.50611 22.52292 22.55980 22.56837 22.57749 22.60473 22.63384 22.66143 22.68504 22.70640 22.71510 22.76318 22.78104 22.78849 41.50551 41.52008 41.54905 41.55285 41.56647 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.298499 -0.258102 -0.271984 -0.246564 -0.201859 0.139446 0.310744 0.316265 -0.344128 0.066409 -0.477639 0.345653 -0.379687 -0.256504 0.204276 -0.260645 -0.365645 -0.369818 -0.268239 -0.230042 0.237367 -0.535381 -0.534073 -0.752327 0.277395 0.290828 0.246687 0.301604 0.217058 0.231396 0.242442 0.231783 0.228986 0.224879 0.226018 0.248736 0.222918 0.224011 0.251985 0.255959 0.245517 0.262774 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.298499 -0.258102 -0.271984 -0.246564 -0.201859 0.139446 0.310744 0.316265 -0.066734 0.066409 -0.186811 0.345653 -0.133000 0.045100 0.204276 -0.043587 -0.134249 -0.127376 -0.036457 -0.001056 0.237367 0.164253 0.164841 0.011922 0.00000 8.66352451e-01 2.58515428e-01 1.58116169e-01 4.38397561e+02 2.48600254e+01 2.41666689e+02 1.08184338e+01 -1.53716452e+01 1.24335534e+02 -4.1417 -3.3868 -0.0005 0.0003 0.0005 4.0244 14.6855 18.1359 20.1339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2671 18.1315 20.0572 37.7195 66.6217 68.3129 78.6581 90.6953 97.3746 100.1559 105.5936 123.7524 146.7436 180.0141 184.1986 221.8405 232.7044 242.6501 245.8721 258.2864 263.5365 300.3183 307.5996 317.1432 346.7547 362.6538 432.0805 453.4722 467.0550 494.4396 523.7117 534.3057 539.7757 548.9576 558.8486 569.9285 594.8125 618.0543 658.4327 669.1980 705.6617 731.0485 737.1964 756.2144 763.9192 795.8153 815.9682 823.7740 852.8186 870.5149 878.7631 885.2281 919.2205 939.6842 964.3317 976.7366 987.0628 988.2554 1006.1688 1017.1665 1033.8172 1039.6706 1046.1746 1095.8784 1105.0538 1111.4030 1112.3935 1138.4929 1151.1570 1161.3470 1172.3086 1176.1176 1205.2714 1215.0227 1231.1346 1235.7958 1270.7911 1292.3166 1299.9910 1327.5785 1372.3233 1385.6972 1385.9406 1425.4511 1430.5045 1435.2006 1449.6084 1452.0277 1452.9182 1466.3106 1467.8165 1469.6829 1471.7191 1482.8495 1486.7805 1512.6006 1568.5003 1578.5431 1603.7209 1612.8123 1629.3825 1672.3638 2964.1082 2966.5313 3006.4888 3054.5856 3057.6599 3092.9849 3130.4829 3130.7600 3131.3456 3139.8205 3140.4304 3143.4349 3152.0668 3158.9870 3161.6953 3171.9720 3173.6889 3200.2815 4.8516 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