Gaussian 09 GINC-KIMIK2065 CBGUSER 000253643 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 393.19890319999973 0 1 AuxInfo=1/0/N:29,27,25,18,20,26,23,22,17,21,15,14,24,19,16,28,1,13,10,12,11,9,8,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:47FOOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s2s9s14;s2s15;s5s17;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s22;s5s8;s23;s11s12s13;s26;s14;s15;s16;s17;s18;s18;s20;s25;s25;s25;s27;s27;s27;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30254.inp" -scrdir="/scratch/" chk=000253643.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 000253643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 16 16 16 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 23 25 25 25 26 27 27 27 29 29 29 24 16 17 14 22 15 23 18 26 22 23 26 16 19 20 20 21 19 28 24 28 28 46 47 15 16 30 17 31 32 18 33 34 35 21 36 24 25 27 37 38 39 29 40 41 42 43 44 45 1.3186 1.4331 1.4572 1.4434 1.3987 1.4527 1.3917 1.4472 1.3909 1.2028 1.2061 1.2072 1.4734 1.4001 1.4496 1.3271 1.4096 1.3636 1.3853 1.3463 1.4067 1.3774 1.0085 1.0101 1.5415 1.5537 1.1172 1.5433 1.1156 1.1205 1.5357 1.1147 1.1074 1.1049 1.4511 1.087 1.4079 1.4829 1.482 1.1036 1.1034 1.1034 1.4819 1.1037 1.1034 1.1048 1.1001 1.1008 1.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 16 14 15 18 16 16 19 20 19 24 28 28 46 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 9 9 14 2 2 2 15 15 18 5 5 5 17 17 34 9 9 11 9 9 10 10 10 19 3 3 6 4 4 7 1 1 12 22 22 22 37 37 38 5 5 8 23 23 23 40 40 41 11 11 12 26 26 26 43 43 44 2 3 4 5 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 17 22 23 26 19 20 20 21 28 28 46 47 47 15 16 30 16 30 30 14 17 31 17 31 31 9 14 32 14 32 32 15 18 33 18 33 33 17 34 35 34 35 35 11 21 21 10 36 36 19 24 24 6 25 25 7 27 27 12 21 21 37 38 39 38 39 39 8 29 29 40 41 42 41 42 42 12 13 13 43 44 45 44 45 45 111.6881 118.0093 118.9062 118.0987 126.0985 127.6355 105.905 106.0925 113.3501 117.3481 119.7371 119.5257 118.3271 108.0091 105.2737 110.5656 105.1899 112.6957 114.5956 104.9719 107.103 110.6418 106.119 113.6518 113.7545 107.6784 107.3374 105.5715 110.3809 110.6455 114.8256 107.3194 104.3188 106.6044 113.5673 112.1169 112.226 110.4747 102.335 109.5966 112.2019 111.4535 110.4072 129.3287 105.5868 125.0701 112.4258 120.229 127.342 109.9649 134.4874 115.5469 120.9326 107.822 131.2454 121.0461 108.3211 130.632 115.6622 121.9354 122.4021 112.7721 110.8167 110.8078 107.5954 107.5879 107.0126 120.8165 108.6042 130.557 113.0627 110.9899 110.7621 107.641 107.0551 107.0519 126.2695 117.7034 116.0056 111.472 112.8817 109.5319 108.6599 107.4557 106.5854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 26 26 26 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 28 28 19 19 28 28 24 24 46 46 47 47 3 3 3 16 16 16 30 30 30 3 3 3 15 15 15 30 30 30 4 4 4 14 14 14 31 31 31 2 2 2 15 15 15 33 33 33 9 9 11 11 10 10 19 19 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 26 26 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 28 28 24 24 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 9 14 32 15 18 33 15 16 30 6 25 14 17 31 7 27 17 34 35 8 29 2 14 32 2 14 32 11 21 11 21 10 36 10 36 9 36 19 24 9 21 12 13 1 21 11 13 11 12 11 12 4 17 31 4 17 31 4 17 31 2 9 32 2 9 32 2 9 32 2 18 33 2 18 33 2 18 33 5 34 35 5 34 35 5 34 35 10 24 10 24 1 12 1 12 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 -103.9421 14.9014 137.8301 -8.2769 -129.0633 112.0231 -112.0658 135.9482 11.6658 0.1783 -179.8428 -135.5616 111.9205 -12.5708 -0.0002 -179.6976 68.586 -171.7751 -54.599 1.0977 -177.3571 -108.2086 134.915 6.7 63.9035 -52.9729 178.812 -6.3444 175.0034 -179.8558 1.4919 -174.9823 5.6259 -1.6033 179.0049 0.952 -179.709 0.0413 179.6993 -178.2695 0.1444 -1.1458 177.0907 179.6603 -0.5588 1.3862 -176.8765 10.1322 -171.4498 172.2266 -9.3554 144.9265 -101.8595 23.8957 -103.031 10.1829 135.9381 22.4917 135.7056 -98.5392 98.7064 -144.2059 -18.3114 -15.262 101.8258 -132.2798 -139.5934 -22.5057 103.3888 109.8932 -135.3565 -6.8402 -1.8398 112.9104 -118.5733 -127.5324 -12.7821 115.7342 158.4906 44.9949 -79.4097 41.9686 -71.5271 164.0682 -86.4918 160.0125 35.6078 -1.0125 179.2578 -179.7388 0.5316 -0.1767 -179.9439 179.4671 -0.3001 -0.9306 -121.6175 119.7403 179.0452 58.3583 -60.2838 -10.8322 -131.9056 109.3213 169.5095 48.4361 -70.337 -149.791 -27.1629 91.4218 31.9556 154.5837 -86.8316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 115144 LenC2= 17949 LenP2D= 54701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.41D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00034 0.00177 0.00217 0.00341 0.00461 0.00546 0.00663 0.00745 0.01071 0.01395 0.01620 0.01649 0.01680 0.01758 0.01870 0.01991 0.02038 0.02119 0.02444 0.02743 0.03095 0.03215 0.03303 0.03569 0.03845 0.04193 0.04384 0.04483 0.04600 0.04881 0.05002 0.05074 0.05386 0.05688 0.05839 0.06190 0.06592 0.06634 0.06902 0.07302 0.07401 0.07490 0.07562 0.07630 0.07880 0.08167 0.08329 0.11193 0.11723 0.13602 0.14175 0.14530 0.15810 0.15956 0.15986 0.15999 0.16007 0.16049 0.16109 0.16125 0.16224 0.16526 0.16666 0.16745 0.16977 0.18838 0.20818 0.21450 0.22504 0.23889 0.24350 0.24445 0.24772 0.24985 0.25000 0.25006 0.25020 0.25140 0.25180 0.25477 0.26071 0.26292 0.26593 0.27208 0.27927 0.28434 0.29457 0.30314 0.31186 0.31575 0.31974 0.32110 0.32204 0.32483 0.32985 0.33096 0.33134 0.33273 0.33309 0.33353 0.33469 0.33591 0.33688 0.33768 0.34265 0.34379 0.34602 0.34849 0.35417 0.35770 0.36306 0.36591 0.37462 0.39090 0.40366 0.41361 0.42498 0.43702 0.44094 0.45481 0.45951 0.46214 0.46395 0.47091 0.47376 0.49797 0.50698 0.51099 0.55652 0.56239 0.58202 0.93638 1.01058 1.01803 RFO step: Lambda=-7.55675486D-09. 1 2 0.00054277 0.00000027 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.63050 2.79541 2.80937 2.80654 2.67845 2.81225 2.67113 2.80852 2.66967 2.35662 2.35872 2.36182 2.76004 2.64253 2.67890 2.52887 2.66690 2.55599 2.59587 2.51725 2.61940 2.59344 1.91994 1.92041 2.91392 2.92949 2.08249 2.91204 2.08208 2.08657 2.91847 2.08282 2.07933 2.08379 2.71108 2.05421 2.66608 2.85064 2.85063 2.08278 2.08845 2.07745 2.84775 2.08427 2.07705 2.08759 2.07870 2.08087 2.08961 1.92596 2.02023 2.02094 2.02185 2.17323 2.25060 1.85645 1.82085 1.96640 2.06104 2.08564 2.07599 2.12132 1.90852 1.84324 1.91612 1.84439 1.95001 1.99657 1.85823 1.93195 1.90273 1.82302 1.98143 1.96302 1.91713 1.85780 1.90431 1.99410 1.85497 1.93488 1.85167 1.89643 1.87201 1.97153 1.95325 1.91447 1.91734 1.82882 1.92152 1.94558 1.91170 1.93756 2.23131 1.83443 2.21738 1.97756 2.11445 2.19118 1.93539 2.36710 1.98069 2.13260 1.92245 2.22808 2.13335 1.92739 2.22243 2.03631 2.10380 2.14308 1.93197 1.91333 1.91406 1.87612 1.92544 1.90234 2.13330 1.92794 2.22145 1.92855 1.91378 1.91996 1.92010 1.87477 1.90624 2.19773 2.05978 2.02567 1.91922 1.94205 1.88075 1.93100 1.90055 1.88888 -2.17356 -0.00614 2.08270 0.28666 -1.83796 2.37685 -1.52143 2.78440 0.62373 -0.00626 3.12560 -2.74484 1.56708 -0.60099 -0.01174 3.13633 1.33452 -2.85675 -0.77219 0.08801 -3.02198 -1.90658 2.29065 0.15122 1.14173 -0.94423 -3.08366 -0.07440 3.07831 -3.14041 0.01229 -3.07384 0.06876 -0.01233 3.13028 0.00640 -3.13626 0.00186 -3.13864 -3.13580 -0.00765 0.01001 -3.13322 3.13737 -0.00257 -0.00544 3.13776 0.01712 -3.12595 3.13598 -0.00708 2.70291 -1.53520 0.60929 -1.60367 0.44141 2.58589 0.57804 2.62312 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0.00003 -0.00003 0.00007 0.00005 -0.00005 -0.00005 -0.00005 -0.00011 -0.00002 0.00005 0.00004 0.00010 -0.00006 -0.00002 0.00000 -0.00006 -0.00007 0.00004 0.00003 -0.00003 -0.00005 -0.00005 -0.00001 -0.00003 -0.00004 -0.00004 -0.00006 -0.00007 -0.00005 -0.00003 -0.00010 -0.00006 -0.00003 -0.00011 -0.00005 -0.00003 -0.00010 0.00009 0.00006 0.00007 0.00010 0.00008 0.00008 0.00008 0.00005 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00008 0.00008 -0.00008 0.00008 -0.00072 -0.00075 -0.00066 -0.00068 -0.00071 -0.00062 0.00134 0.00117 0.00119 0.00140 0.00123 0.00125 -0.00020 -0.00021 -0.00022 -0.00029 -0.00030 -0.00031 2.63053 2.79535 2.80936 2.80654 2.67844 2.81224 2.67109 2.80853 2.66968 2.35661 2.35872 2.36181 2.76009 2.64254 2.67889 2.52886 2.66689 2.55599 2.59587 2.51725 2.61941 2.59344 1.91995 1.92041 2.91392 2.92951 2.08249 2.91206 2.08208 2.08657 2.91846 2.08282 2.07933 2.08379 2.71108 2.05421 2.66609 2.85063 2.85062 2.08278 2.08845 2.07746 2.84775 2.08426 2.07703 2.08761 2.07869 2.08087 2.08962 1.92598 2.02027 2.02092 2.02186 2.17320 2.25063 1.85646 1.82085 1.96641 2.06104 2.08565 2.07600 2.12131 1.90852 1.84326 1.91612 1.84437 1.95003 1.99655 1.85822 1.93194 1.90274 1.82303 1.98146 1.96300 1.91716 1.85782 1.90434 1.99407 1.85494 1.93487 1.85168 1.89641 1.87202 1.97152 1.95325 1.91448 1.91737 1.82884 1.92152 1.94555 1.91169 1.93756 2.23131 1.83443 2.21739 1.97756 2.11445 2.19118 1.93539 2.36711 1.98068 2.13263 1.92243 2.22808 2.13337 1.92737 2.22242 2.03630 2.10379 2.14309 1.93203 1.91331 1.91406 1.87613 1.92546 1.90228 2.13331 1.92792 2.22146 1.92859 1.91375 1.91992 1.92023 1.87465 1.90626 2.19772 2.05978 2.02568 1.91925 1.94204 1.88074 1.93099 1.90056 1.88887 -2.17342 -0.00602 2.08285 0.28651 -1.83808 2.37672 -1.52173 2.78411 0.62346 -0.00644 3.12546 -2.74482 1.56711 -0.60094 -0.01153 3.13660 1.33445 -2.85685 -0.77227 0.08800 -3.02208 -1.90697 2.29024 0.15086 1.14139 -0.94459 -3.08396 -0.07428 3.07835 -3.14035 0.01228 -3.07391 0.06879 -0.01235 3.13035 0.00644 -3.13631 0.00182 -3.13869 -3.13591 -0.00766 0.01006 -3.13318 3.13747 -0.00263 -0.00546 3.13776 0.01706 -3.12602 3.13602 -0.00706 2.70288 -1.53525 0.60923 -1.60369 0.44137 2.58586 0.57800 2.62306 -1.51565 1.74559 -2.41855 -0.32334 -0.27605 1.84299 -2.34498 -2.42856 -0.30951 1.78570 1.54631 -2.66108 -0.49002 -0.44724 1.62855 -2.48357 -2.60369 -0.52789 1.64317 3.00721 0.98792 -1.16333 0.95753 -1.06176 3.07018 -1.23457 3.02932 0.87807 -0.00912 3.13164 -3.13979 0.00097 0.00505 -3.13810 -3.13544 0.00460 0.79829 -1.26847 2.92682 -2.35366 1.86276 -0.22514 -0.90888 -3.02842 1.15806 2.23966 0.12012 -1.97658 -2.76511 -0.61933 1.44879 0.40998 2.55577 -1.65931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002427 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644037e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 23 25 25 25 26 27 27 27 29 29 29 24 16 17 14 22 15 23 18 26 22 23 26 16 19 20 20 21 19 28 24 28 28 46 47 15 16 30 17 31 32 18 33 34 35 21 36 24 25 27 37 38 39 29 40 41 42 43 44 45 1.392 1.4793 1.4867 1.4852 1.4174 1.4882 1.4135 1.4862 1.4127 1.2471 1.2482 1.2498 1.4606 1.3984 1.4176 1.3382 1.4113 1.3526 1.3737 1.3321 1.3861 1.3724 1.016 1.0162 1.542 1.5502 1.102 1.541 1.1018 1.1042 1.5444 1.1022 1.1003 1.1027 1.4346 1.087 1.4108 1.5085 1.5085 1.1022 1.1052 1.0993 1.507 1.1029 1.0991 1.1047 1.1 1.1011 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 16 14 15 18 16 16 19 20 19 24 28 28 46 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 9 9 14 2 2 2 15 15 18 5 5 5 17 17 34 9 9 11 9 9 10 10 10 19 3 3 6 4 4 7 1 1 12 22 22 22 37 37 38 5 5 8 23 23 23 40 40 41 11 11 12 26 26 26 43 43 44 2 3 4 5 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 17 22 23 26 19 20 20 21 28 28 46 47 47 15 16 30 16 30 30 14 17 31 17 31 31 9 14 32 14 32 32 15 18 33 18 33 33 17 34 35 34 35 35 11 21 21 10 36 36 19 24 24 6 25 25 7 27 27 12 21 21 37 38 39 38 39 39 8 29 29 40 41 42 41 42 42 12 13 13 43 44 45 44 45 45 110.3497 115.7504 115.7913 115.8434 124.5168 128.9497 106.367 104.3269 112.6664 118.0888 119.4983 118.9455 121.543 109.3501 105.6099 109.7856 105.6755 111.7274 114.3953 106.4686 110.6929 109.0183 104.4515 113.5277 112.473 109.8436 106.4441 109.109 114.2537 106.282 110.8604 106.0929 108.6574 107.2584 112.9603 111.9129 109.691 109.8557 104.7839 110.0951 111.4737 109.5322 111.014 127.8447 105.1053 127.0466 113.3057 121.1488 125.5454 110.8899 135.6248 113.4853 122.1892 110.1482 127.6598 122.232 110.431 127.3358 116.6718 120.5386 122.7895 110.6938 109.6257 109.6675 107.4937 110.3197 108.996 122.229 110.4629 127.2796 110.4979 109.6516 110.0056 110.0137 107.4165 109.2195 125.9208 118.0166 116.0625 109.9634 111.2711 107.7588 110.6382 108.8934 108.2247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 26 26 26 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 28 28 19 19 28 28 24 24 46 46 47 47 3 3 3 16 16 16 30 30 30 3 3 3 15 15 15 30 30 30 4 4 4 14 14 14 31 31 31 2 2 2 15 15 15 33 33 33 9 9 11 11 10 10 19 19 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 26 26 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 28 28 24 24 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 9 14 32 15 18 33 15 16 30 6 25 14 17 31 7 27 17 34 35 8 29 2 14 32 2 14 32 11 21 11 21 10 36 10 36 9 36 19 24 9 21 12 13 1 21 11 13 11 12 11 12 4 17 31 4 17 31 4 17 31 2 9 32 2 9 32 2 9 32 2 18 33 2 18 33 2 18 33 5 34 35 5 34 35 5 34 35 10 24 10 24 1 12 1 12 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 -124.5357 -0.352 119.3301 16.4242 -105.3071 136.1835 -87.1718 159.5343 35.7369 -0.3588 179.0837 -157.2678 89.7873 -34.4344 -0.6727 179.6986 76.4626 -163.68 -44.243 5.0429 -173.147 -109.2388 131.2445 8.6644 65.4164 -54.1003 -176.6804 -4.2625 176.3742 -179.9325 0.7042 -176.1181 3.9399 -0.7062 179.3518 0.3665 -179.6945 0.1068 -179.831 -179.6679 -0.438 0.5736 -179.5201 179.758 -0.1473 -0.3116 179.7804 0.9809 -179.1035 179.6785 -0.4059 154.8652 -87.9605 34.9095 -91.8837 25.2906 148.1607 33.1195 150.2938 -86.8361 100.0179 -138.5711 -18.5203 -15.8133 105.5977 -134.3515 -139.1429 -17.7319 102.3189 88.5919 -152.4722 -28.0799 -25.6309 93.305 -142.3028 -149.1848 -30.2489 94.1433 172.3005 56.6043 -66.6547 54.8622 -60.834 175.9069 -70.7359 173.5679 50.3089 -0.5245 179.4281 -179.8946 0.058 0.294 -179.8042 -179.6427 0.2591 45.7799 -72.6349 167.7324 -134.8161 106.7691 -12.8636 -52.152 -173.5832 66.2839 128.2431 6.8118 -113.321 -158.4174 -35.4728 83.0222 23.5071 146.4517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.19890319999973 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0.000000 8.723473 4.275527 4.778761 1.413499 4.189359 4.684869 1.248181 4.468106 4.904343 5.591120 7.321526 8.864020 9.675228 3.705552 2.458277 4.527805 3.270260 4.372656 6.282057 4.434585 6.600098 5.122765 0.000000 1.391998 5.645882 6.835125 6.741852 9.307465 7.933622 9.032407 9.807788 3.544893 2.613121 2.819915 1.332069 3.555761 5.946093 6.923706 4.875044 6.927270 8.059954 2.379463 3.574967 1.410829 7.778964 8.006795 0.000000 10.033974 5.533166 2.399468 5.659030 5.016887 2.475772 6.357740 7.285806 5.909934 7.924513 6.562845 8.794009 8.127860 3.775053 4.481235 4.779408 5.244110 4.925961 6.636224 6.843183 7.817166 1.508494 6.456513 8.801590 0.000000 11.068609 4.485628 5.208221 4.475489 1.412728 6.152193 3.329694 1.249822 6.612158 8.199861 8.376422 10.483887 10.489496 5.052606 3.740115 5.481100 3.124236 2.456642 7.857753 6.916542 8.719974 5.798873 4.213428 10.032997 6.376507 0.000000 8.600426 5.302426 6.007583 2.400450 5.663036 5.690869 2.473327 5.630439 5.474519 5.534914 7.942933 9.131209 10.265865 4.783889 3.778547 5.468864 4.537338 5.777797 6.753542 4.630181 6.753497 6.302971 1.508487 8.109530 7.713220 5.543203 0.000000 3.590903 5.268022 6.043485 7.142375 8.774823 7.543266 9.341616 9.585273 3.623869 4.134023 1.373676 1.386129 1.372388 5.622431 6.824592 4.410119 6.669432 7.423130 2.269018 4.461912 2.749004 7.057280 8.527107 2.331201 7.745444 9.707188 9.018459 0.000000 12.255382 5.816698 6.007862 5.169709 2.399020 6.467116 3.429935 2.472774 7.772172 9.284705 9.636069 11.750217 11.786838 5.948248 4.588895 6.649484 4.374322 3.771893 9.075065 7.982927 9.900111 6.282863 4.581775 11.251079 6.773897 1.506964 5.826153 10.987214 0.000000 6.756454 3.324218 2.127940 2.502592 4.925268 2.422340 4.438629 6.331207 2.649980 4.151854 4.465602 6.248849 6.664572 1.102006 2.202323 2.242498 3.373181 4.354040 3.749850 3.037160 4.487363 2.583890 3.764366 5.736655 4.034715 5.897056 4.592091 5.673995 6.652522 0.000000 8.990023 3.348407 2.604331 2.120672 2.495202 2.990599 2.402924 4.065293 4.446115 6.073530 6.414321 8.467874 8.660394 2.224422 1.101791 3.401944 2.210561 2.671060 5.771263 4.746671 6.604838 2.953340 2.565252 7.955348 4.081633 3.346996 4.015798 7.759980 3.904072 2.768624 0.000000 6.250892 2.115850 2.408647 4.217449 4.936744 4.465070 6.027421 6.163496 2.063171 4.341763 2.566663 4.951023 4.646225 2.200322 3.313629 1.104167 3.164635 3.688310 2.569593 3.428458 3.938607 3.733319 5.552186 4.924971 4.514279 6.021065 6.549377 3.932611 7.214688 2.875207 4.088273 0.000000 8.212221 2.096952 4.208378 2.571597 2.816523 5.506454 3.097398 2.644946 4.009676 5.362219 6.000687 7.836271 8.225735 3.339717 2.203896 3.249321 1.102183 2.178770 5.255310 4.145753 5.934951 5.234691 3.001099 7.255086 6.278921 2.932624 4.116759 7.255285 4.195866 4.126933 2.804640 4.075689 0.000000 9.224229 2.704554 2.673127 4.283548 2.062552 4.589894 4.772512 3.775185 4.645815 6.797693 5.728201 8.096816 7.627417 3.100110 2.852995 3.212415 2.200007 1.100333 5.613237 5.564254 6.826069 3.696552 5.015182 7.971355 4.065636 3.320031 6.442440 7.068186 4.457944 4.174295 2.885363 3.233699 3.100472 0.000000 9.476900 2.758531 4.272722 4.608208 2.133277 6.101193 4.794726 2.499073 5.142673 7.018255 6.357571 8.534769 8.252238 4.205177 3.515119 3.941071 2.177108 1.102694 6.114860 5.839830 7.166111 5.370279 5.101923 8.315927 5.865618 2.637670 6.420829 7.627632 4.089734 5.274627 3.719849 4.170892 2.449090 1.815725 0.000000 5.291589 3.213995 4.589827 2.349377 5.873767 5.217581 4.548694 6.210149 2.187579 2.159597 4.566525 5.594789 6.821110 3.116012 3.182785 2.906198 3.585971 5.103353 3.285959 1.087042 3.232700 5.414831 3.436621 4.618845 6.835477 6.313331 3.547235 5.527034 7.271377 2.924607 4.176313 3.921543 3.618322 5.449197 5.634078 0.000000 9.716153 5.530160 2.571747 6.175641 5.509589 3.247712 7.113410 7.715079 5.792339 7.877104 6.028547 8.270362 7.366905 4.010198 4.947211 4.697147 5.511293 5.159528 6.314576 6.885039 7.574855 2.159942 7.124898 8.434136 1.102159 6.913248 8.370360 7.136382 7.478783 4.329958 4.746192 4.187688 6.597328 4.177497 5.985036 7.044572 0.000000 10.725355 5.579006 2.763033 5.809441 4.378615 3.103123 6.161216 6.701283 6.383399 8.481864 7.138955 9.470100 8.748831 4.134305 4.516103 5.104202 5.095215 4.487039 7.203182 7.317068 8.426926 2.148681 6.460660 9.467656 1.105161 5.723043 7.824836 8.378813 6.041257 4.598326 3.956428 4.876447 6.086411 3.631726 5.379704 7.224783 1.780011 0.000000 10.661604 6.532710 3.337006 6.313518 5.877138 2.650544 6.912322 8.164235 6.722000 8.603148 7.364323 9.482206 8.847428 4.585376 5.276042 5.700098 6.195041 5.931168 7.420183 7.567486 8.526428 2.144850 7.020131 9.478794 1.099341 7.184592 8.196644 8.483217 7.410601 4.637516 4.787720 5.472691 7.195258 5.118172 6.900171 7.529421 1.806881 1.794678 0.000000 8.196201 5.631054 5.977605 2.616438 6.296939 5.382903 3.217623 6.546142 5.354767 5.221890 7.770109 8.820832 10.047041 4.738811 4.039522 5.509149 5.034459 6.332529 6.556287 4.431150 6.457144 6.142931 2.158065 7.769202 7.602929 6.367812 1.102946 8.781143 6.646218 4.297289 4.310029 6.562267 4.801059 6.856011 7.065950 3.408379 8.250985 7.859789 7.991557 0.000000 9.641564 6.225583 6.835710 3.342931 6.068064 6.351226 2.638222 5.873741 6.558133 6.603083 9.027445 10.225499 11.356309 5.714153 4.590226 6.477721 5.311099 6.404615 7.848089 5.725030 7.842402 7.018839 2.144480 9.190564 8.368848 5.757417 1.099127 10.114370 5.788388 5.545490 4.627660 7.545957 4.808799 7.124081 7.022091 4.640272 9.108618 8.400262 8.791376 1.803985 0.000000 8.066681 5.140528 6.406706 2.718394 5.998850 6.408470 3.140985 5.645795 5.271385 5.063023 7.715846 8.734170 9.999977 5.067164 4.113655 5.444431 4.569110 5.916180 6.474032 4.285003 6.339132 6.903405 2.153165 7.658528 8.329398 5.795601 1.104706 8.717969 6.271365 4.950054 4.572953 6.548145 3.983444 6.655564 6.409299 3.218022 8.885357 8.447925 8.902763 1.779397 1.796625 0.000000 13.007892 6.588938 7.060134 6.007006 3.318615 7.556616 4.148300 2.671972 8.621315 10.039827 10.493884 12.562222 12.631091 6.944699 5.542890 7.545368 5.183656 4.580998 9.914592 8.769684 10.693816 7.378629 5.300138 12.039573 7.850244 2.147756 6.401498 11.826809 1.099999 7.658253 4.936912 8.125469 4.836912 5.341617 4.688838 8.030127 8.534333 7.085324 8.486819 7.308269 6.240944 6.761421 0.000000 12.752456 6.229661 5.919407 5.699686 2.520764 6.291654 4.089516 3.291945 8.156462 9.829557 9.878062 12.097204 11.960924 6.123219 4.924832 6.926306 4.828466 3.994088 9.426176 8.502059 10.352739 6.033641 5.235458 11.683090 6.300499 2.165055 6.556236 11.245455 1.101149 6.832806 4.094038 7.367570 4.875630 4.435224 4.396834 7.853648 7.031591 5.461144 6.869316 7.272168 6.548034 7.096983 1.810078 0.000000 11.982200 5.870699 5.922757 4.616889 2.826489 6.048321 2.594097 3.008156 7.581470 8.928429 9.618041 11.640396 11.851293 5.710794 4.285282 6.569917 4.384904 4.133135 8.939249 7.638976 9.660282 6.075006 3.822387 11.045642 6.735312 2.123722 4.979479 10.963905 1.105775 6.261639 3.545690 7.249979 4.165685 4.825068 4.632011 6.832416 7.533209 6.125208 7.286830 5.774059 4.846023 5.539167 1.794566 1.787982 0.000000 5.580933 6.017392 6.337988 8.309451 9.098473 8.052709 10.333439 10.124161 4.974153 6.051667 2.539301 3.270015 1.015991 6.384288 7.651083 5.232461 7.374049 7.733090 3.869853 6.114477 4.729276 7.309654 9.703769 4.390352 7.603250 10.163318 10.431105 2.070947 11.451809 6.624302 8.442193 4.375289 8.111839 7.152549 7.860252 7.103378 6.766630 8.171216 8.344831 10.263283 11.504879 10.229649 12.304113 11.550576 11.586527 0.000000 4.691543 7.112191 7.689544 9.174104 10.488590 9.210161 11.340889 11.342585 5.669186 6.082264 3.273497 2.498708 1.016237 7.500094 8.757193 6.311836 8.533062 9.103752 4.332867 6.518763 4.671392 8.628729 10.566346 3.825738 9.073280 11.472191 11.083137 2.065470 12.780294 7.571449 9.640417 5.649937 9.153355 8.636844 9.218143 7.589120 8.293447 9.721222 9.754367 10.830102 12.179026 10.776718 13.614185 12.969243 12.836405 1.773483 0.000000 0.2565423 0.0886891 0.0817638 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= 305 305 306 306 307 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 115144 LenC2= 17840 LenP2D= 54099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.36D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 307 308 308 308 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1518.32529342422 -1518.17051419759 0.154779226636 -1518.65608514539 -0.485570947807 -1518.75504331526 -0.098958169864 -1518.84846825238 -0.093424937119 -1518.85386335284 -0.005395100465 -1518.85466276398 -0.000799411139 -1518.85476815227 -0.000105388292 -1518.85478667190 -0.000018519626 -1518.85472358378 0.000063088116 -1518.85472780828 -0.000004224501 -1518.85472566475 0.000002143533 -1518.85472879277 -0.000003128016 -1518.85472891513 -0.000000122367 -1518.85472891886 -0.000000003723 -1518.85472891936 -0.000000000507 -1518.85472891946 -0.000000000096 -1518.85472891940 0.000000000057 -1518.85472892 18 1.513402150198e+03 -9.412460897204e+03 3.452781609390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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. -1.70673553e+00 6.87979040e-01 -1.88093055e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 8 8 8 8 8 8 8 7 7 7 7 7 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 0.032306541 -0.026027363 0.037368787 -0.000509103 0.016600338 0.000635727 -0.007146821 0.018179381 -0.003351708 0.014003256 -0.004560806 0.006630358 -0.016433976 -0.000216868 -0.017573028 0.023627369 -0.066605927 -0.002871267 -0.062873291 -0.001918591 -0.019246191 0.027802423 -0.001709558 0.064129690 0.016088023 -0.002874762 0.003074657 0.006158496 -0.003603806 0.007055792 0.002360377 -0.002372991 0.002243805 -0.012751749 0.005600997 -0.010920497 -0.002163946 -0.000635171 0.007109584 0.003601623 0.006007747 -0.000181056 0.000703609 -0.000446108 -0.000210527 0.014901334 -0.003733775 0.003084858 -0.003466097 0.010511923 0.006230861 -0.000255445 0.007045307 -0.000414982 0.012358486 -0.001195202 0.002153305 -0.001149114 0.013389724 -0.016908735 -0.015326681 0.001902613 -0.005948292 -0.018973920 0.051502649 0.001916513 0.049493484 -0.000476146 0.014508608 -0.026864122 0.029092352 -0.038256951 -0.009006326 0.008309587 -0.020547038 -0.023334680 0.001914127 -0.049411801 0.006340376 -0.019690520 0.013179516 -0.001413622 -0.009407453 0.007660983 -0.019848003 -0.015278269 -0.000732715 -0.004437319 0.007864733 0.002132459 0.007957180 0.001264555 0.002927270 0.003699471 -0.014690648 0.004570973 -0.007584083 -0.002636148 -0.007108998 0.006763074 -0.001377963 0.004763599 0.003161884 -0.000080170 -0.000202320 0.001444449 -0.001437030 0.000927392 0.002225165 -0.003369638 0.003094459 0.000836734 -0.002673359 -0.000395903 0.000996186 -0.002506142 -0.000475896 -0.002811083 0.002955877 -0.002448232 -0.002767062 0.000541150 -0.000245461 -0.002477967 0.000571713 -0.000496470 0.000805720 0.000041256 0.002586405 0.002763555 0.002832985 0.000173140 0.001399574 0.004339482 0.002329644 -0.007275684 0.001404979 -0.005121197 0.007071705 -0.002349059 0.002580879 0.066605927 0.015877103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1518.88797306155 -1518.88800235763 -0.000029296079 -1518.88800623777 -0.000003880134 -1518.88800828451 -0.000002046738 -1518.88800781249 0.000000472011 -1518.88801039427 -0.000002581774 -1518.88801064302 -0.000000248753 -1518.88801064487 -0.000000001851 -1518.88801064517 -0.000000000299 -1518.88801064532 -0.000000000150 -1518.88801064540 -0.000000000078 -1518.88801065 11 1.512373011695e+03 -9.339166558895e+03 3.416701316973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O O O O O O O N N N N N 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 -0.155755 -0.248547 -0.276790 -0.293521 -0.263474 -0.224390 -0.238859 -0.244810 -0.187622 -0.034112 -0.077247 -0.054007 -0.586011 -0.158824 -0.055074 -0.132362 -0.097907 -0.367674 0.198970 -0.203882 -0.130888 0.301482 0.312384 0.136218 -0.756898 0.327530 -0.757669 0.015681 -0.767071 0.316522 0.314554 0.289781 0.304448 0.255609 0.259598 0.300522 0.254001 0.256301 0.254068 0.257902 0.254741 0.256699 0.243009 0.241767 0.285098 0.333532 0.342981 0.00000 -1.49132906e+00 6.61432744e-01 -2.11575608e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7906 1.6812 -5.3777 6.7908 -185.3826 -155.3789 -163.2065 17.1002 -8.3480 -20.7611 -17.3933 12.6105 4.7828 17.1002 -8.3480 -20.7611 -186.4815 -17.8420 -102.9091 54.0719 72.2377 -143.1437 -7.6901 -1.2441 -8.0958 9.8853 -12043.9260 -2196.8620 -2670.5791 -360.2059 -338.6587 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-0.000000232 0.000003984 -0.000002521 393.19890319999973 AuxInfo=1/0/N:29,27,25,18,20,26,23,22,17,21,15,14,24,19,16,28,1,13,10,12,11,9,8,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:47FOOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s2s9s14;s2s15;s5s17;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s22;s5s8;s23;s11s12s13;s26;s14;s15;s16;s17;s18;s18;s20;s25;s25;s25;s27;s27;s27;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253643 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H18FN5O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.19890319999973 0 1 AuxInfo=1/0/N:29,27,25,18,20,26,23,22,17,21,15,14,24,19,16,28,1,13,10,12,11,9,8,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:47FOOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s2s9s14;s2s15;s5s17;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s22;s5s8;s23;s11s12s13;s26;s14;s15;s16;s17;s18;s18;s20;s25;s25;s25;s27;s27;s27;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17819.inp" -scrdir="/scratch/" chk=000253643-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 000253643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 16 16 16 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 2 2 2 2 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 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| 0.000270 0.000059 0.110641 0.025221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.513860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2891.2041816593 326 768 326 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.19890319999973 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7.416412 6.351142 8.068723 8.314536 2.470971 3.650775 0.000000 2.318778 6.007988 6.996463 7.529794 9.652156 8.278054 9.803138 10.289230 4.087366 3.782084 2.458144 0.000000 4.657986 6.163585 6.698102 8.278402 9.485597 8.291256 10.408554 10.394502 4.807333 5.505883 2.354040 2.340163 0.000000 7.072378 2.426875 1.485158 2.427642 4.012991 2.741521 4.186664 5.459440 2.529139 4.448695 4.300544 6.354412 6.536875 0.000000 7.950962 2.419677 2.470017 1.488178 2.950985 3.323890 2.741508 4.153114 3.410136 5.033194 5.495754 7.473808 7.794044 1.541980 0.000000 6.090843 1.479265 2.418248 3.175185 4.533578 4.200114 5.101613 5.581546 1.460551 3.714272 3.059977 5.191351 5.345950 1.550221 2.464266 0.000000 8.003442 1.486652 3.145040 2.491988 2.480549 4.658444 3.376459 3.178876 3.494529 5.229801 5.347343 7.386636 7.567072 2.436871 1.540987 2.434720 0.000000 9.231820 2.462573 3.321968 3.820558 1.486204 5.019981 4.073046 2.743482 4.677811 6.631873 6.086776 8.328748 8.109787 3.299805 2.572259 3.370727 1.544386 0.000000 3.682257 3.451174 4.545069 4.912914 7.020893 5.943672 7.148267 7.757083 1.398366 2.343870 1.352571 2.711040 3.535419 3.717934 4.765411 2.530468 4.738557 5.771024 0.000000 4.365620 3.165387 4.574040 3.213411 6.341307 5.453262 5.484609 6.790378 1.417615 1.338218 3.577861 4.510986 5.775699 3.212000 3.697294 2.597311 3.946952 5.371568 2.254388 0.000000 2.433898 4.432933 5.712856 5.333817 8.024332 6.792168 7.621752 8.529846 2.249268 1.411261 2.495146 2.408394 4.120295 4.679054 5.561596 3.667817 5.622092 6.841035 1.434641 2.171901 0.000000 8.943239 4.558847 1.417375 4.250663 4.519161 1.247067 5.204291 6.617418 4.736705 6.621237 5.818641 7.961013 7.672579 2.458395 3.222567 3.710953 4.245645 4.337049 5.624361 5.505686 6.682945 0.000000 8.723472 4.275527 4.778761 1.413499 4.189359 4.684869 1.248182 4.468105 4.904343 5.591119 7.321526 8.864020 9.675228 3.705552 2.458277 4.527805 3.270260 4.372655 6.282057 4.434584 6.600098 5.122764 0.000000 1.391999 5.645882 6.835125 6.741852 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11.356309 5.714153 4.590226 6.477721 5.311099 6.404614 7.848089 5.725030 7.842402 7.018838 2.144481 9.190564 8.368849 5.757417 1.099126 10.114370 5.788388 5.545490 4.627661 7.545956 4.808799 7.124081 7.022091 4.640273 9.108618 8.400262 8.791376 1.803985 0.000000 8.066680 5.140528 6.406706 2.718393 5.998850 6.408469 3.140985 5.645794 5.271385 5.063022 7.715846 8.734170 9.999977 5.067163 4.113654 5.444431 4.569110 5.916180 6.474032 4.285003 6.339131 6.903404 2.153164 7.658528 8.329398 5.795601 1.104705 8.717969 6.271365 4.950053 4.572953 6.548145 3.983444 6.655563 6.409299 3.218022 8.885356 8.447924 8.902763 1.779398 1.796625 0.000000 13.007892 6.588938 7.060134 6.007006 3.318614 7.556616 4.148299 2.671972 8.621314 10.039827 10.493884 12.562222 12.631091 6.944699 5.542890 7.545367 5.183656 4.580998 9.914592 8.769683 10.693815 7.378628 5.300138 12.039573 7.850243 2.147755 6.401497 11.826810 1.099999 7.658252 4.936912 8.125468 4.836912 5.341617 4.688838 8.030127 8.534333 7.085324 8.486819 7.308270 6.240944 6.761421 0.000000 12.752456 6.229660 5.919407 5.699686 2.520764 6.291653 4.089516 3.291945 8.156462 9.829557 9.878062 12.097203 11.960924 6.123218 4.924832 6.926305 4.828466 3.994087 9.426176 8.502059 10.352739 6.033640 5.235458 11.683089 6.300498 2.165055 6.556235 11.245455 1.101149 6.832806 4.094038 7.367570 4.875630 4.435223 4.396834 7.853648 7.031591 5.461144 6.869316 7.272169 6.548035 7.096983 1.810078 0.000000 11.982201 5.870700 5.922757 4.616889 2.826490 6.048321 2.594096 3.008156 7.581471 8.928429 9.618041 11.640396 11.851294 5.710794 4.285283 6.569917 4.384905 4.133135 8.939250 7.638976 9.660282 6.075006 3.822388 11.045642 6.735312 2.123722 4.979479 10.963906 1.105775 6.261639 3.545690 7.249979 4.165686 4.825069 4.632011 6.832416 7.533210 6.125209 7.286830 5.774059 4.846024 5.539167 1.794565 1.787982 0.000000 5.580933 6.017392 6.337987 8.309451 9.098472 8.052709 10.333439 10.124161 4.974152 6.051667 2.539300 3.270014 1.015991 6.384288 7.651082 5.232461 7.374048 7.733090 3.869853 6.114476 4.729276 7.309654 9.703768 4.390351 7.603250 10.163318 10.431105 2.070947 11.451808 6.624301 8.442192 4.375289 8.111838 7.152549 7.860252 7.103377 6.766630 8.171216 8.344831 10.263283 11.504878 10.229648 12.304112 11.550575 11.586527 0.000000 4.691544 7.112191 7.689544 9.174105 10.488591 9.210162 11.340889 11.342586 5.669187 6.082265 3.273497 2.498708 1.016237 7.500095 8.757194 6.311837 8.533062 9.103752 4.332867 6.518764 4.671393 8.628730 10.566346 3.825738 9.073281 11.472192 11.083137 2.065470 12.780294 7.571449 9.640417 5.649937 9.153355 8.636845 9.218144 7.589120 8.293447 9.721222 9.754367 10.830102 12.179027 10.776718 13.614185 12.969243 12.836406 1.773483 0.000000 C16H18FN5O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.19890319999973 AuxInfo=1/0/N:29,27,25,18,20,26,23,22,17,21,15,14,24,19,16,28,1,13,10,12,11,9,8,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:47FOOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s2s9s14;s2s15;s5s17;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s22;s5s8;s23;s11s12s13;s26;s14;s15;s16;s17;s18;s18;s20;s25;s25;s25;s27;s27;s27;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2565423 0.0886891 0.0817638 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= 22155 NPrTT= 115144 LenC2= 17840 LenP2D= 54099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.36D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 307 308 308 308 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1518.34552789773 -1518.48793423154 -0.142406333807 -1518.58109304575 -0.093158814214 -1517.81419554511 0.766897500642 -1518.83274407152 -1.018548526416 -1518.88169766761 -0.048953596091 -1518.88761125528 -0.005913587670 -1518.88792402826 -0.000312772974 -1518.88799593070 -0.000071902443 -1518.88801079565 -0.000014864954 -1518.88796245751 0.000048338145 -1518.88796520483 -0.000002747323 -1518.88796264187 0.000002562961 -1518.88796702960 -0.000004387723 -1518.88796713361 -0.000000104018 -1518.88796713593 -0.000000002320 -1518.88796713644 -0.000000000506 -1518.88796713634 0.000000000098 -1518.88796713641 -0.000000000070 -1518.88796714 19 1.512373169485e+03 -9.339166045617e+03 3.416700727336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 939524096 MDV= 939305419 LenX= 939305419 LenY= 939198702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 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= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 4.96D+02 1.34D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.37D+02 2.76D+00. 141 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.00D+00 6.39D-02. 141 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 6.73D-04 2.68D-03. 115 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.23D-07 3.87D-05. 19 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 1.93D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 5.85D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 701 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.128 -17.564 232.629 13.855 -21.822 165.656 505.626 -29.062 434.064 34.299 -58.347 301.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9053.800S 2018-02-12T14:25:27.000+01:00 -24.28362 -18.83783 -18.83568 -18.81572 -18.79786 -18.79127 -18.79036 -18.76928 -14.07923 -14.03153 -14.02012 -14.01868 -14.01475 -10.05967 -10.05941 -10.03858 -10.03853 -10.02899 -10.02466 -10.00399 -9.99678 -9.99668 -9.98336 -9.97661 -9.96922 -9.95232 -9.93082 -9.92812 -9.90826 -1.11820 -1.04100 -1.03557 -1.01588 -0.98955 -0.96667 -0.96030 -0.95684 -0.93933 -0.93332 -0.85363 -0.84541 -0.82876 -0.76718 -0.73819 -0.71606 -0.71363 -0.69880 -0.69221 -0.65170 -0.62875 -0.61557 -0.61077 -0.58942 -0.56153 -0.55350 -0.53835 -0.53052 -0.51514 -0.51398 -0.49836 -0.48111 -0.47101 -0.46235 -0.45947 -0.45814 -0.45253 -0.44996 -0.44500 -0.43980 -0.43809 -0.43349 -0.42967 -0.42564 -0.42059 -0.41303 -0.40941 -0.40234 -0.39895 -0.39239 -0.38564 -0.38178 -0.37971 -0.37373 -0.36743 -0.35925 -0.35793 -0.34968 -0.34041 -0.33612 -0.33371 -0.33268 -0.31719 -0.31397 -0.29975 -0.29496 -0.29127 -0.28379 -0.27757 -0.27471 -0.26003 -0.25691 -0.25490 -0.24764 -0.23768 -0.23494 -0.22276 -0.20473 -0.07784 -0.07531 -0.07379 -0.05335 -0.04951 -0.02351 -0.01263 0.01446 0.04555 0.05067 0.05790 0.05904 0.06060 0.07245 0.07905 0.08787 0.09281 0.09586 0.09963 0.10144 0.10411 0.10784 0.11032 0.11829 0.12071 0.12648 0.13032 0.13601 0.14075 0.14507 0.14658 0.15210 0.15380 0.15637 0.15916 0.16218 0.16344 0.17153 0.17604 0.18144 0.18668 0.19209 0.19461 0.20332 0.20795 0.21419 0.22211 0.22909 0.23175 0.23609 0.24031 0.24162 0.24510 0.24600 0.24995 0.25806 0.26217 0.26606 0.27512 0.27764 0.28283 0.28618 0.29373 0.29637 0.30177 0.30239 0.30788 0.32220 0.32565 0.33006 0.33602 0.34032 0.34520 0.35255 0.35808 0.36342 0.37105 0.37511 0.37727 0.38212 0.38956 0.39240 0.39598 0.40522 0.41293 0.41542 0.43119 0.43580 0.45296 0.46045 0.46872 0.47097 0.47617 0.48361 0.48874 0.49554 0.50046 0.50933 0.52292 0.52971 0.53613 0.54942 0.55256 0.55854 0.56156 0.56871 0.57797 0.59620 0.60636 0.61576 0.62893 0.63220 0.63857 0.64623 0.65414 0.67066 0.68322 0.68830 0.69797 0.70132 0.71479 0.72506 0.74796 0.75273 0.75963 0.78743 0.78967 0.80475 0.81395 0.82563 0.82914 0.84115 0.84596 0.84893 0.86503 0.86879 0.88152 0.88909 0.90164 0.91283 0.91381 0.92356 0.92477 0.93978 0.95729 0.95893 0.97012 0.97955 0.99034 0.99911 1.01087 1.02271 1.03712 1.04832 1.05428 1.06185 1.06561 1.07875 1.08235 1.08661 1.09240 1.11066 1.13635 1.14012 1.15066 1.17505 1.19175 1.20008 1.21070 1.22546 1.25650 1.27538 1.28925 1.30718 1.31160 1.32202 1.36702 1.38307 1.42761 1.43112 1.47120 1.53709 1.62036 1.63389 1.66720 1.72320 1.75091 1.79081 1.85826 1.95142 22.31313 22.34142 22.35800 22.35870 22.40049 22.42117 22.48450 22.50359 22.52528 22.57197 22.58603 22.58977 22.60554 22.61313 22.62392 22.67306 31.43782 31.47436 31.50369 31.51450 31.55562 41.48716 41.49556 41.49948 41.50501 41.51054 41.52287 41.54562 52.98582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O O O O O O O N N N N N 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 -0.155749 -0.248593 -0.276810 -0.293509 -0.263503 -0.224324 -0.238869 -0.244865 -0.187484 -0.034070 -0.077064 -0.053976 -0.586029 -0.158665 -0.054709 -0.132441 -0.098022 -0.367758 0.198722 -0.204173 -0.130836 0.301279 0.312281 0.136181 -0.756781 0.327807 -0.757583 0.015592 -0.767283 0.316496 0.314431 0.289844 0.304575 0.255584 0.259604 0.300663 0.253979 0.256268 0.254053 0.257873 0.254714 0.256680 0.243042 0.241797 0.285121 0.333532 0.342980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O O O O O N N N N N C C C C C C C C C C C C C C C C -0.155749 -0.248593 -0.276810 -0.293509 -0.263503 -0.224324 -0.238869 -0.244865 -0.187484 -0.034070 -0.077064 -0.053976 0.090483 0.157831 0.259722 0.157403 0.206552 0.147429 0.198722 0.096490 -0.130836 0.301279 0.312281 0.136181 0.007519 0.327807 0.011684 0.015592 0.002677 0.00000 1.29983590e+00 2.31650284e+00 2.88056347e-01 3.02127951e+02 -1.75643558e+01 2.32628565e+02 1.38552166e+01 -2.18217288e+01 1.65655858e+02 -44.5576 -6.6922 -3.9308 -0.8738 -0.0009 -0.0009 -0.0007 16.1996 21.1594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.5289 16.1010 21.0442 27.5694 31.6002 35.3611 39.3203 48.3664 58.3243 69.5453 77.2978 78.6907 92.1348 107.4613 115.9519 119.5892 121.9752 156.6436 168.2878 196.1457 207.1320 217.8847 228.9692 256.9497 276.3772 290.7451 292.4088 315.5061 332.9640 347.0355 369.9414 391.6007 421.7307 449.9950 476.3253 478.5312 481.3357 518.9221 519.5845 545.2388 563.2046 563.7656 565.6034 605.8384 620.4815 626.1538 628.0293 637.8685 651.7948 657.1477 710.3962 713.6524 729.9058 765.9691 777.0036 782.2538 792.6232 820.7736 846.2417 848.3148 859.5610 878.4069 943.5311 957.7387 964.1063 969.9429 972.7556 988.9590 992.6193 1000.3666 1002.7664 1027.9442 1041.2443 1043.9092 1044.3042 1048.1091 1051.2239 1087.7710 1097.0726 1144.7369 1175.7927 1177.6130 1184.9446 1187.2590 1200.4589 1215.8721 1237.6135 1254.9132 1279.0901 1285.3902 1291.8575 1302.3539 1318.7096 1325.2226 1355.9782 1358.7128 1366.3969 1381.6301 1386.7215 1388.0034 1391.0424 1410.3341 1446.9388 1450.8637 1452.0746 1452.3371 1453.3321 1454.0523 1454.1129 1459.0761 1508.2999 1526.5983 1605.4232 1617.3423 1659.6031 1661.0219 1667.4467 3005.3894 3007.9743 3008.0534 3047.5412 3052.0795 3071.8237 3078.5882 3085.7323 3096.2665 3098.5545 3101.4039 3130.3618 3141.4855 3145.5901 3145.6510 3245.1369 3564.1635 3721.7690 1.0687 6.4765 7.1191 5.6758 3.3135 1.6181 7.8611 7.0592 4.2635 4.3101 3.8015 3.6377 4.2577 5.5552 4.1449 1.2932 3.9001 6.9600 6.6869 6.6890 8.0853 7.1038 9.2262 7.6853 4.5070 3.5410 7.2962 4.4336 4.0547 4.5788 3.8755 3.9399 5.1534 3.9434 1.5324 3.7133 5.0969 2.9865 1.1523 8.3404 3.1916 3.2507 3.3051 5.8297 6.3648 6.7839 5.7940 6.1986 6.4348 6.2038 6.2704 10.0970 4.7821 5.1748 8.8846 5.3093 9.0906 5.5603 1.6555 2.7635 3.9172 4.5218 4.8444 5.6143 4.1421 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