Gaussian 09 GINC-KIMIK2065 CBGUSER 000065173 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 390.19989999999973 0 1 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19820.inp" -scrdir="/scratch/" chk=000065173.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065173 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 16 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 1 15.9949146 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 1.0078250 0 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 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 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 R50 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 23 26 26 26 27 28 28 28 29 29 29 16 17 14 22 15 23 18 27 22 23 24 27 16 19 20 19 25 37 20 21 24 25 25 47 48 15 16 30 17 31 32 18 33 34 35 21 36 24 26 28 38 39 40 29 41 42 43 44 45 46 1.4405 1.4465 1.4131 1.3715 1.4275 1.365 1.4168 1.3697 1.2236 1.2236 1.225 1.2237 1.4612 1.3536 1.3777 1.3355 1.3935 1.0147 1.3224 1.3664 1.4005 1.3206 1.3719 1.0141 1.0141 1.516 1.5211 1.0984 1.5254 1.0946 1.0967 1.5224 1.0929 1.0962 1.0961 1.3644 1.0816 1.4492 1.4986 1.4987 1.0928 1.0928 1.0937 1.4986 1.0929 1.0928 1.0937 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 16 14 15 18 16 16 19 19 19 25 20 24 25 25 47 2 2 2 15 15 16 3 3 3 14 14 17 1 1 1 9 9 14 1 1 1 15 15 18 4 4 4 17 17 34 9 9 10 9 9 11 11 11 19 2 2 5 3 3 6 7 7 12 10 10 12 22 22 22 38 38 39 4 4 8 23 23 23 41 41 42 27 27 27 44 44 45 1 2 3 4 9 9 9 10 10 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 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 17 22 23 27 19 20 20 25 37 37 21 25 47 48 48 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 10 21 21 11 36 36 19 24 24 5 26 26 6 28 28 12 21 21 12 13 13 38 39 40 39 40 40 8 29 29 41 42 43 42 43 43 44 45 46 45 46 46 108.7976 116.1367 115.5777 115.9798 128.1488 126.4174 105.4338 115.9137 123.5848 120.5007 104.2685 121.2372 121.1529 121.451 117.396 113.0549 111.8936 109.5664 101.471 110.5377 110.0958 109.4745 108.8097 108.8477 102.3037 113.8097 113.3579 109.7105 106.1639 107.7157 114.0461 106.923 112.126 106.4307 108.3752 104.5888 112.9475 115.1384 108.8061 108.6717 108.5891 109.5357 110.6284 109.9737 109.4151 129.5119 107.1584 123.3297 112.5043 122.3771 125.1177 110.635 128.9406 120.4244 125.7173 110.2242 124.0585 126.2751 109.6667 124.0582 123.8212 121.517 114.6618 124.4332 113.398 122.1688 109.7785 109.7419 109.3985 110.6518 108.5973 108.6426 125.8733 110.0707 124.0559 109.8083 109.795 109.3702 110.6502 108.5815 108.6034 109.789 109.7824 109.3835 110.6475 108.6061 108.6009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 27 27 27 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 25 25 37 37 19 19 37 37 21 21 20 20 25 25 24 24 47 47 48 48 2 2 2 16 16 16 30 30 30 2 2 2 15 15 15 30 30 30 3 3 3 14 14 14 31 31 31 1 1 1 15 15 15 33 33 33 9 9 10 10 11 11 19 19 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 8 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 27 27 27 27 27 27 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 27 27 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 20 20 21 21 24 24 25 25 25 25 25 25 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 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 9 14 32 15 18 33 15 16 30 5 26 14 17 31 6 28 17 34 35 8 29 1 14 32 1 14 32 10 21 10 21 11 36 11 36 9 21 9 21 12 13 12 13 9 36 19 24 7 21 10 13 10 12 10 12 3 17 31 3 17 31 3 17 31 1 9 32 1 9 32 1 9 32 1 18 33 1 18 33 1 18 33 4 34 35 4 34 35 4 34 35 11 24 11 24 7 12 7 12 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 -140.6086 -16.9334 103.3487 -7.4743 114.2805 -129.7777 -63.0055 -176.8322 60.768 -0.0003 179.9776 -175.7193 -64.6668 59.3092 0.0035 179.9743 -179.9967 -59.5987 59.8381 -0.0015 179.9793 -147.1547 93.9202 -30.6117 32.8849 -86.0402 149.4279 0.086 -179.9454 -179.9471 0.0215 179.9331 0.2565 -0.0346 -179.7111 179.9659 0.0018 -0.3563 179.6796 0.0044 179.9368 -179.6842 0.2483 0.032 179.6981 -0.0175 179.956 -179.947 -0.0024 -0.0038 -179.9306 179.9998 -0.066 0.0874 -179.9784 -42.1378 -157.425 79.9062 77.8541 -37.4331 -160.102 -165.3758 79.337 -43.3318 155.0531 -84.0267 37.6755 34.2424 155.1627 -83.1351 -82.8497 38.0705 159.7727 -87.1273 154.0721 28.2426 28.643 -90.1576 144.0129 151.6177 32.8171 -93.0124 61.8652 -57.2622 -178.2417 179.5306 60.4033 -60.5763 -51.3073 -170.4347 68.5857 -0.003 -179.9791 179.968 -0.0081 -0.0171 -179.9631 179.9541 0.0081 60.3045 -61.5156 179.3778 -119.7171 118.4628 -0.6438 60.7633 -61.1084 179.8181 -119.2651 118.8632 -0.2103 60.9407 -60.9071 -179.978 -119.078 119.0742 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 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 48 48 48 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= 22578 NPrTT= 117069 LenC2= 18421 LenP2D= 55694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.21D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00024 0.00203 0.00323 0.00431 0.00470 0.00658 0.00720 0.00767 0.00947 0.01063 0.01276 0.01428 0.01757 0.01968 0.02208 0.02275 0.02317 0.02372 0.02425 0.02512 0.02736 0.02919 0.03040 0.03182 0.03491 0.03763 0.04223 0.04469 0.04632 0.04889 0.05124 0.05483 0.05535 0.05661 0.05822 0.06165 0.06550 0.06734 0.06760 0.07006 0.07190 0.07358 0.07406 0.07495 0.07574 0.07950 0.08420 0.08909 0.11554 0.11712 0.13693 0.14267 0.15097 0.15489 0.15816 0.15952 0.15998 0.16004 0.16043 0.16070 0.16139 0.16319 0.16562 0.16708 0.16853 0.17085 0.17169 0.20156 0.21440 0.23029 0.23378 0.24036 0.24166 0.24426 0.24615 0.24861 0.24970 0.25001 0.25055 0.25162 0.25303 0.25517 0.26137 0.26865 0.27793 0.28455 0.28934 0.29736 0.30491 0.31277 0.32187 0.32485 0.33128 0.33846 0.33897 0.34058 0.34127 0.34264 0.34305 0.34372 0.34403 0.34465 0.34496 0.34530 0.34557 0.34563 0.34584 0.34658 0.35070 0.35836 0.36397 0.36921 0.37667 0.39823 0.40884 0.42569 0.43091 0.43654 0.44415 0.45217 0.45302 0.45439 0.45713 0.48165 0.48337 0.50166 0.50462 0.52340 0.52713 0.53404 0.57192 0.59553 0.61088 0.89897 0.93193 0.93495 0.93983 RFO step: Lambda=-5.62803554D-09. 1 2 3 0.00258773 0.00001488 0.00000000 0.00001444 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.75646 2.83285 2.78296 2.68176 2.80460 2.67109 2.79639 2.66465 2.35357 2.36066 2.37745 2.36080 2.75863 2.62639 2.69622 2.62650 2.67847 1.93627 2.52841 2.66808 2.73475 2.49293 2.63019 1.92522 1.92462 2.91590 2.92285 2.08841 2.93429 2.08074 2.10014 2.89591 2.08453 2.08835 2.08333 2.64967 2.05527 2.79041 2.84929 2.85013 2.08805 2.08494 2.07683 2.85123 2.08940 2.08007 2.07934 2.08073 2.08900 2.07844 1.90730 2.01980 1.99970 2.03896 2.17423 2.26418 1.84473 1.99690 2.10634 2.12453 1.85131 2.14857 2.00452 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0.00006 0.00037 -0.00041 0.00005 0.00035 0.00033 -0.00072 -0.00021 -0.00020 -0.00020 0.00027 0.00022 0.00024 -0.00011 -0.00011 -0.00010 0.00004 0.00012 0.00005 0.00009 0.00008 0.00015 0.00022 0.00004 0.00003 0.00004 -0.00022 -0.00063 0.00015 0.00016 0.00014 0.00009 0.00010 0.00008 -0.00010 -0.00004 -0.00005 0.00001 0.00006 0.00008 0.00001 0.00003 0.00004 -0.00003 0.00029 0.00022 0.00003 -0.00005 -0.00023 -0.00031 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00007 -0.00005 0.00003 0.00002 -0.00006 0.00004 -0.00003 0.00016 0.00011 0.00014 0.00016 0.00011 0.00014 0.00015 0.00010 0.00013 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 -0.00027 -0.00024 -0.00025 -0.00023 -0.00019 -0.00021 -0.00026 -0.00022 -0.00024 -0.00028 -0.00025 -0.00027 -0.00030 -0.00026 -0.00029 -0.00029 -0.00025 -0.00027 -0.00002 0.00000 0.00004 0.00006 -0.00002 -0.00005 -0.00005 -0.00007 0.00118 0.00117 0.00107 0.00126 0.00126 0.00116 -0.00025 -0.00020 -0.00030 -0.00018 -0.00013 -0.00023 -0.01144 -0.01182 -0.01074 -0.01186 -0.01225 -0.01117 2.75646 2.83284 2.78296 2.68176 2.80459 2.67110 2.79642 2.66463 2.35357 2.36067 2.37745 2.36082 2.75862 2.62638 2.69623 2.62648 2.67845 1.93626 2.52840 2.66807 2.73475 2.49294 2.63020 1.92522 1.92462 2.91591 2.92283 2.08841 2.93429 2.08074 2.10015 2.89589 2.08453 2.08835 2.08332 2.64968 2.05527 2.79041 2.84929 2.85011 2.08806 2.08493 2.07683 2.85121 2.08942 2.08006 2.07933 2.08058 2.08910 2.07850 1.90728 2.01980 1.99968 2.03890 2.17425 2.26417 1.84473 1.99692 2.10638 2.12456 1.85131 2.14857 2.00451 2.11944 2.06747 2.03449 1.86962 1.91000 1.81221 1.90244 1.93219 1.87680 1.93842 1.89986 1.79662 1.97473 1.97409 1.90936 1.83201 1.93212 1.99367 1.89282 1.90364 1.86372 1.91153 1.86902 1.96700 1.93710 1.91225 1.90441 1.90832 1.84059 1.95318 1.91249 1.94118 2.23963 1.87609 2.16738 1.94563 2.12373 2.21381 1.90688 2.28443 2.09166 2.12262 1.92885 2.23167 2.12876 1.93400 2.22025 2.10847 2.19574 1.97893 2.17930 2.00315 2.10047 1.92095 1.92876 1.91304 1.88016 1.90291 1.91761 2.14664 1.92473 2.21177 1.90628 1.94084 1.91457 1.88590 1.88522 1.92983 1.93832 1.90284 1.91450 1.88260 1.93238 1.89214 -2.53925 -0.39267 1.65902 0.03197 2.16682 -2.04414 -1.21986 3.04390 0.94832 0.05411 -3.07859 2.95093 -1.37890 0.80561 0.05545 -3.06739 -1.74274 0.39868 2.48739 -0.07272 3.05998 -2.75776 1.47808 -0.64879 0.37346 -1.67388 2.48244 -0.03627 3.11903 3.11360 -0.01428 -3.11629 0.01915 0.01643 -3.13131 3.11017 -0.04723 -0.37677 2.74902 0.02451 -3.14143 -2.76775 0.34949 -0.01143 3.13670 0.00210 -3.11687 3.06278 -0.08807 0.04652 -3.06945 -3.11071 0.00772 0.48527 -2.67948 -0.56916 -2.61717 1.52939 1.48200 -0.56601 -2.70264 -2.74120 1.49398 -0.64265 2.76355 -1.42835 0.69257 0.60100 2.69229 -1.46998 -1.43830 0.65299 2.77391 -1.66439 2.51917 0.36691 0.33953 -1.76009 2.37083 2.47658 0.37696 -1.77531 1.09146 -1.02285 3.09862 -3.11981 1.04907 -1.11265 -0.95378 -3.06809 1.05338 0.00803 3.12991 -3.12056 0.00131 0.02942 -3.10236 -3.08755 0.06385 1.15455 -0.91996 -3.03588 -1.97746 2.23122 0.11531 1.54543 -0.53436 -2.67461 -1.57619 2.62720 0.48696 0.60978 -1.46222 2.75150 -2.54113 1.67006 -0.39941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.022317 0.002588 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.414402e-07 Optimization completed on the basis of negligible forces. -- 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 R50 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 23 26 26 26 27 28 28 28 29 29 29 16 17 14 22 15 23 18 27 22 23 24 27 16 19 20 19 25 37 20 21 24 25 25 47 48 15 16 30 17 31 32 18 33 34 35 21 36 24 26 28 38 39 40 29 41 42 43 44 45 46 1.4587 1.4991 1.4727 1.4191 1.4841 1.4135 1.4798 1.4101 1.2455 1.2492 1.2581 1.2493 1.4598 1.3898 1.4268 1.3899 1.4174 1.0246 1.338 1.4119 1.4472 1.3192 1.3918 1.0188 1.0185 1.543 1.5467 1.1051 1.5528 1.1011 1.1113 1.5324 1.1031 1.1051 1.1025 1.4021 1.0876 1.4766 1.5078 1.5082 1.1049 1.1033 1.099 1.5088 1.1057 1.1007 1.1003 1.1011 1.1055 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 16 14 15 18 16 16 19 19 19 25 20 24 25 25 47 2 2 2 15 15 16 3 3 3 14 14 17 1 1 1 9 9 14 1 1 1 15 15 18 4 4 4 17 17 34 9 9 10 9 9 11 11 11 19 2 2 5 3 3 6 7 7 12 10 10 12 22 22 22 38 38 39 4 4 8 23 23 23 41 41 42 27 27 27 44 44 45 1 2 3 4 9 9 9 10 10 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 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 17 22 23 27 19 20 20 25 37 37 21 25 47 48 48 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 10 21 21 11 36 36 19 24 24 5 26 26 6 28 28 12 21 21 12 13 13 38 39 40 39 40 40 8 29 29 41 42 43 42 43 43 44 45 46 45 46 46 109.2801 115.7262 114.5746 116.8237 124.5745 129.728 105.6955 114.4139 120.6846 121.7266 106.0722 123.104 114.8506 121.4342 118.4577 116.5677 107.1214 109.4347 103.8318 109.0019 110.7069 107.5315 111.0615 108.8546 102.9375 113.145 113.1084 109.3995 104.967 110.702 114.2278 108.4505 109.0703 106.7823 109.5233 107.0868 112.7031 110.9868 109.5629 109.1154 109.3406 105.4569 111.9081 109.5779 111.2209 128.3206 107.4918 124.1828 111.4764 121.6806 126.8419 109.2559 130.8889 119.8431 121.6172 110.515 127.8656 121.969 110.81 127.2111 120.8062 125.8069 113.3845 124.8654 114.7715 120.3485 110.0659 110.5067 109.6087 107.7251 109.032 109.8684 122.994 110.2705 126.7335 109.2241 111.2008 109.696 108.0561 108.0169 110.5675 111.0364 109.0483 109.6901 107.8453 110.6978 108.4527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 27 27 27 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 25 25 37 37 19 19 37 37 21 21 20 20 25 25 24 24 47 47 48 48 2 2 2 16 16 16 30 30 30 2 2 2 15 15 15 30 30 30 3 3 3 14 14 14 31 31 31 1 1 1 15 15 15 33 33 33 9 9 10 10 11 11 19 19 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 27 27 27 27 27 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 27 27 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 20 20 21 21 24 24 25 25 25 25 25 25 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 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 9 14 32 15 18 33 15 16 30 5 26 14 17 31 6 28 17 34 35 8 29 1 14 32 1 14 32 10 21 10 21 11 36 11 36 9 21 9 21 12 13 12 13 9 36 19 24 7 21 10 13 10 12 10 12 3 17 31 3 17 31 3 17 31 1 9 32 1 9 32 1 9 32 1 18 33 1 18 33 1 18 33 4 34 35 4 34 35 4 34 35 11 24 11 24 7 12 7 12 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 -145.4766 -22.4872 95.0661 1.8167 124.1369 -117.1343 -69.8865 174.4087 54.3406 3.098 -176.3971 169.0729 -79.0105 46.1537 3.1687 -175.7609 -99.8538 22.8406 142.5145 -4.1536 175.3598 -158.0169 84.6785 -37.1809 21.3924 -95.9121 142.2284 -2.0725 178.7094 178.3993 -0.8188 -178.5537 1.0927 0.9411 -179.4125 178.1974 -2.7041 -21.6039 157.4947 1.4029 -179.9878 -158.5671 20.0422 -0.6535 179.7225 0.1189 -178.5836 175.4815 -5.0502 2.6682 -175.8686 -178.232 0.4458 27.8013 -153.5209 -32.6199 -149.9593 87.6194 84.903 -32.4364 -154.8576 -157.0678 85.5928 -36.8285 158.337 -81.8399 39.6785 34.432 154.2552 -84.2264 -82.4112 37.412 158.9304 -95.3471 144.3516 21.0367 19.4664 -100.8349 135.8502 141.9123 21.6109 -101.7039 62.5521 -58.5908 177.5532 -178.7348 60.1223 -63.7336 -54.6314 -175.7743 60.3698 0.4613 179.3304 -178.7971 0.072 1.6871 -177.7497 -176.9006 3.6625 66.0832 -52.777 -174.0046 -113.3722 127.7677 6.5401 88.5609 -30.6051 -153.2264 -90.2989 150.5351 27.9138 35.5929 -83.1016 158.2646 -144.9163 96.3892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594538 0.000000 3.049327 2.717616 0.000000 2.804024 5.726739 4.754672 0.000000 4.935225 2.310271 3.441742 6.134434 0.000000 4.099342 4.849971 2.310138 4.454604 4.780778 0.000000 6.753409 6.867089 8.742824 8.472035 8.582630 10.597187 0.000000 4.783583 6.960516 6.407653 2.310342 6.756428 5.922134 9.350263 0.000000 2.372734 3.181685 4.345210 4.644869 5.020915 6.077934 4.521314 6.082580 0.000000 4.368862 3.591156 5.296112 6.974833 5.799990 7.442995 4.059867 8.489378 2.432346 0.000000 4.129871 5.111811 6.517851 5.542881 6.649903 8.059567 2.948468 6.451811 2.245303 3.519843 0.000000 6.317954 5.710232 7.654211 8.625871 7.699350 9.755111 2.317721 9.878956 4.062430 2.401448 3.717656 0.000000 6.595285 5.247477 7.042293 9.266661 7.348707 9.289484 4.672858 10.793060 4.737987 2.311409 5.409402 2.356956 0.000000 2.368280 1.413072 2.404019 4.325785 2.722201 4.212834 6.722411 5.617586 2.502016 3.863009 4.460063 5.949619 5.912934 0.000000 2.380656 2.443978 1.427547 3.762193 2.914322 2.721964 8.096317 5.180455 3.665112 5.142747 5.639416 7.339569 7.151388 1.516039 0.000000 1.440499 2.431766 2.907565 4.070678 4.227139 4.659496 5.951477 5.759735 1.461181 3.108187 3.649349 5.208661 5.325709 1.521099 2.351453 0.000000 1.446474 3.636498 2.401903 2.388707 4.321810 2.880528 7.981130 4.218306 3.526436 5.452030 5.277582 7.516193 7.629784 2.368750 1.525446 2.347367 0.000000 2.407951 4.547707 3.721747 1.416793 4.733653 3.680540 8.263068 2.722037 4.144134 6.376175 5.376449 8.189147 8.642906 3.183451 2.540757 3.358847 1.522364 0.000000 3.625430 3.618922 5.218661 5.982526 5.655427 7.169678 3.558508 7.370854 1.353627 1.335522 2.245594 2.726196 3.523331 3.431411 4.743183 2.531969 4.798790 5.489253 0.000000 2.861400 4.261685 5.338922 4.339120 5.736383 6.764153 4.184257 5.444143 1.377661 3.488041 1.322422 4.465743 5.686582 3.368868 4.404410 2.534383 3.960005 4.094018 2.173204 0.000000 4.465805 4.766222 6.437526 6.415422 6.588401 8.261789 2.335995 7.544696 2.187116 2.376439 1.366449 2.399032 4.065140 4.464425 5.789193 3.617265 5.677764 6.089385 1.364361 2.122903 0.000000 4.683717 1.371486 3.209770 6.412525 1.223555 5.044474 7.872335 7.340058 4.432372 4.793347 6.184335 6.747427 6.197791 2.363300 2.952902 3.695604 4.379285 5.086580 4.856397 5.360355 5.897179 0.000000 3.825237 4.051326 1.364957 4.943326 4.351218 1.223620 9.992339 6.597343 5.530073 6.567314 7.659747 8.936296 8.268774 3.664737 2.362944 4.069949 2.893622 4.069347 6.473098 6.423879 7.669482 4.344067 0.000000 5.859641 5.783078 7.650873 7.852360 7.633348 9.587943 1.224997 8.929084 3.564396 2.835209 2.540992 1.400498 3.643772 5.721830 7.105112 4.931182 7.086521 7.534706 2.442179 3.546717 1.449208 6.843866 8.914713 0.000000 5.705213 4.781942 6.644695 8.243551 6.898171 8.821707 3.502275 9.672993 3.626550 1.393543 4.048424 1.320556 1.371934 5.184355 6.512162 4.482678 6.829638 7.694003 2.313494 4.418708 2.696568 5.851227 7.915808 2.371377 0.000000 5.918382 2.355371 4.222634 7.861487 2.407625 6.141496 8.271446 8.833836 5.371355 5.058025 7.054202 6.850799 5.910526 3.669427 4.308505 4.774177 5.743283 6.559673 5.463796 6.409219 6.517055 1.498593 5.289745 7.215296 5.872315 0.000000 4.072895 6.784449 5.994820 1.369695 6.934376 5.516949 9.023991 1.223652 5.611142 8.019447 6.095260 9.469700 10.329052 5.383467 4.896151 5.241982 3.663142 2.362947 6.919773 5.031047 7.149507 7.355925 6.143499 8.554636 9.225181 8.837922 0.000000 4.902066 4.787522 2.342223 6.289526 5.273707 2.407744 10.720509 8.055405 6.416613 7.005802 8.627448 9.404680 8.391012 4.730335 3.669126 4.984079 4.231723 5.514927 7.165252 7.465407 8.450837 5.062047 1.498667 9.579140 8.266691 5.656811 7.531084 0.000000 4.887093 7.991586 7.074814 2.351770 8.349177 6.494608 9.496716 2.407713 6.419653 8.791251 6.667698 10.098477 11.069304 6.578925 6.112197 6.169505 4.722849 3.669089 7.663275 5.734790 7.776650 8.685640 7.133801 9.123665 9.936677 10.145003 1.498630 8.413298 0.000000 2.812617 2.059833 3.346653 4.210342 2.709455 4.840370 6.488930 5.087964 2.626195 4.259096 4.120600 6.040255 6.347258 1.098418 2.161783 2.160650 2.769316 3.039453 3.588560 3.084499 4.343925 2.651640 4.498164 5.619336 5.475682 4.020499 5.046039 5.687221 6.323082 0.000000 3.316333 2.922961 2.060501 4.029921 2.451273 2.680044 8.822864 5.019749 4.523570 6.021037 6.334017 8.148620 7.983521 2.199180 1.094607 3.337992 2.202087 2.669264 5.598576 5.115914 6.567509 2.934213 2.627946 7.877356 7.354596 4.338838 4.965959 4.000462 6.307833 2.460353 0.000000 2.058904 2.588335 2.805215 4.847317 4.649235 4.745843 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3.634326 0.000000 3.270113 2.759268 0.000000 2.910397 5.984451 4.883218 0.000000 5.018573 2.327711 3.499018 6.483327 0.000000 4.510876 4.843059 2.329856 4.680130 4.663744 0.000000 6.982028 6.760464 8.937211 9.137842 8.330512 10.933294 0.000000 3.202461 6.017760 5.984554 2.338276 6.655903 6.430336 7.459096 0.000000 2.381859 3.142283 4.493773 4.932120 4.940827 6.323960 4.687470 4.094088 0.000000 4.445323 3.140152 5.229835 7.259934 5.258032 7.475590 4.176431 6.591249 2.501783 0.000000 4.196779 5.145303 6.736377 6.032775 6.641094 8.408905 3.137392 4.341747 2.285544 3.630203 0.000000 6.414054 5.368981 7.636246 9.041864 7.191963 9.845099 2.354137 7.867490 4.127631 2.426323 3.819543 0.000000 6.741259 4.785433 6.950658 9.597012 6.663828 9.272756 4.703047 8.939388 4.857615 2.366300 5.542763 2.352219 0.000000 2.384389 1.472678 2.441975 4.536251 2.725076 4.214295 6.821959 4.612759 2.525161 3.670371 4.585534 5.847122 5.745758 0.000000 2.449995 2.565614 1.484132 3.854441 3.067166 2.708482 8.269110 4.691642 3.732776 5.039513 5.805013 7.307044 7.056368 1.543025 0.000000 1.458658 2.429450 3.074029 4.266720 4.239218 4.919462 6.088605 4.162397 1.459804 3.082339 3.704879 5.206970 5.362985 1.546704 2.431946 0.000000 1.499078 3.738365 2.504004 2.454256 4.517198 3.136901 8.274527 3.592759 3.613165 5.467885 5.482619 7.603808 7.679009 2.421741 1.552757 2.412243 0.000000 2.476100 4.784783 3.777331 1.479786 5.038275 3.701051 8.792964 2.772881 4.381065 6.535643 5.802104 8.471347 8.825377 3.355287 2.568312 3.525337 1.532447 0.000000 3.686701 3.395165 5.288702 6.320682 5.355481 7.344709 3.670005 5.367777 1.389823 1.389882 2.294598 2.752235 3.609509 3.363408 4.751735 2.522957 4.880926 5.734026 0.000000 2.905786 4.380629 5.599518 4.759821 5.838501 7.141992 4.381247 3.300009 1.426779 3.609323 1.337975 4.573696 5.843840 3.542745 4.599899 2.613268 4.162450 4.488305 2.245037 0.000000 4.567109 4.653851 6.585553 6.879437 6.383083 8.529986 2.436589 5.483363 2.251463 2.467310 1.411885 2.443565 4.158052 4.500627 5.887829 3.662661 5.849171 6.460199 1.402147 2.197628 0.000000 4.806491 1.419126 3.320059 6.779312 1.245458 5.024315 7.615445 6.863527 4.392005 4.234698 6.189703 6.229427 5.489755 2.448886 3.169761 3.748737 4.597422 5.422795 4.571625 5.488376 5.703737 0.000000 4.259570 4.085272 1.413482 5.176858 4.299604 1.249210 10.333643 6.705961 5.820319 6.628019 8.030996 9.041481 8.270357 3.737192 2.438325 4.376634 3.155742 4.161684 6.683061 6.833362 7.962680 4.369304 0.000000 5.990371 5.589363 7.755284 8.355569 7.297115 9.813142 1.258093 6.902310 3.649572 2.920779 2.627406 1.447170 3.705242 5.721828 7.175093 4.981475 7.260112 7.916235 2.491395 3.650345 1.476624 6.510709 9.158460 0.000000 5.803893 4.358481 6.581521 8.585945 6.312641 8.853779 3.560462 7.725739 3.703964 1.417386 4.157761 1.319203 1.391837 5.027107 6.431549 4.478151 6.875960 7.901081 2.359927 4.540713 2.767190 5.246735 7.968229 2.433096 0.000000 6.033349 2.405634 4.374576 8.216770 2.475862 6.170000 7.816946 8.237455 5.294067 4.385397 6.963601 6.137278 4.953977 3.766350 4.545726 4.814728 5.959295 6.892996 5.102892 6.470562 6.208631 1.507782 5.354588 6.717680 5.078205 0.000000 3.196331 6.424630 5.843173 1.410071 7.088458 5.980834 8.409818 1.249280 4.707593 7.179746 5.277522 8.650267 9.540663 4.973417 4.699196 4.464064 3.340219 2.461953 6.050865 4.143624 6.330344 7.309515 6.358494 7.778767 8.395067 8.714555 0.000000 5.396991 4.803095 2.405707 6.538913 5.156702 2.472666 11.098460 8.088713 6.771734 7.141627 9.045225 9.560480 8.453142 4.823794 3.767181 5.345087 4.497877 5.622085 7.445224 7.922012 8.799652 5.020420 1.508222 9.875271 8.381078 5.648002 7.709507 0.000000 4.278729 7.748402 6.983049 2.395613 8.547316 6.985946 9.183496 2.468177 5.794711 8.221975 6.133431 9.564359 10.543955 6.325845 5.995120 5.616525 4.518961 3.773043 7.074473 5.137735 7.244878 8.715408 7.389043 8.641069 9.381123 10.090321 1.508804 8.644949 0.000000 2.832858 2.114986 3.367574 4.521028 2.638283 4.781814 6.610048 4.209134 2.662445 4.056006 4.297404 5.939810 6.147306 1.105139 2.170880 2.196000 2.864224 3.301878 3.518608 3.312969 4.396580 2.683467 4.526163 5.627038 5.304628 4.062810 4.787069 5.726172 6.233086 0.000000 3.349473 3.096722 2.114528 4.085025 2.706465 2.502485 8.938555 4.977270 4.552991 5.860503 6.465044 8.057171 7.814363 2.220114 1.101078 3.396380 2.228329 2.645689 5.558706 5.278071 6.618355 3.234370 2.603196 7.890186 7.210913 4.674036 5.010123 4.009415 6.367498 2.424572 0.000000 2.123417 2.509965 2.950254 4.995794 4.624325 5.029373 6.320724 5.130414 2.095953 2.815577 4.314339 5.098064 4.880146 2.179593 2.867746 1.111347 2.974702 4.325213 2.694389 3.400217 3.988149 3.909781 4.256326 5.136201 4.192692 4.727767 5.292264 4.941326 6.302531 3.080738 3.927212 0.000000 2.106123 4.419806 2.544107 2.654760 5.267049 2.792167 9.048115 4.280457 4.384316 6.073712 6.295028 8.273074 8.193736 3.286964 2.203350 3.105455 1.103083 2.167309 5.597128 4.987049 6.617853 5.292208 2.826732 8.006148 7.479942 6.563648 3.734800 4.027884 4.633457 3.896734 2.858979 3.346368 0.000000 2.742141 4.635342 4.264566 2.119954 4.731701 4.456103 8.206329 2.334101 4.079765 6.294743 5.238169 8.056623 8.593489 3.202905 2.848196 3.513676 2.198504 1.105106 5.391641 4.000075 5.973009 5.184822 4.845598 7.405353 7.594814 6.670126 2.532374 6.323270 4.012648 2.794229 2.796725 4.492203 3.100398 0.000000 3.432396 5.266142 3.886409 2.067545 5.123662 3.159360 9.805301 3.690927 5.363155 7.377117 6.854954 9.400222 9.601653 3.947349 2.840723 4.386632 2.167031 1.102452 6.679229 5.549747 7.468795 5.686192 3.916356 8.907214 8.760111 7.163350 3.262220 5.393388 4.422258 3.908380 2.561090 5.096571 2.500039 1.821714 0.000000 2.699148 4.873400 5.665816 3.897860 6.072682 6.887941 5.308099 2.230227 2.201933 4.604410 2.172128 5.658308 6.889589 3.763222 4.520664 2.937686 3.809241 3.817788 3.280110 1.087602 3.260224 5.917610 6.761685 4.685185 5.609382 7.064260 3.130269 7.970048 4.144182 3.439075 5.103133 3.854756 4.630866 3.307768 4.895039 0.000000 4.334282 2.359335 4.476683 7.161435 4.535407 6.770175 5.150900 6.777686 2.806569 1.024631 4.382893 3.321627 2.595331 3.184002 4.466493 2.900555 5.124283 6.294252 2.105974 4.110457 3.362039 3.425888 5.853823 3.902912 2.141560 3.514954 7.277513 6.282530 8.393910 3.735690 5.260242 2.494091 5.685077 6.131913 7.026781 4.994091 0.000000 6.273402 2.722095 5.131215 8.599463 3.143775 7.058465 6.988089 8.331784 5.108438 3.880196 6.503862 5.304106 4.200432 4.080038 5.143870 4.935950 6.432784 7.337670 4.665097 6.215197 5.625997 2.153496 6.243974 5.945323 4.336854 1.104948 8.931632 6.590179 10.297383 4.247249 5.359761 4.878125 7.118784 7.002563 7.734693 6.928283 3.163803 0.000000 6.110793 2.625379 4.183107 8.437741 3.216870 6.088893 8.131880 8.638375 5.502380 4.367159 7.325969 6.243039 4.732934 4.048649 4.690065 4.894344 6.061281 7.176960 5.269167 6.803589 6.484940 2.157828 5.111874 6.969447 5.052680 1.103304 9.004297 5.140664 10.305799 4.598058 4.972403 4.559504 6.506412 7.106679 7.447721 7.428046 3.396173 1.783395 0.000000 6.912011 3.348272 5.008517 8.883900 2.644098 6.514608 8.699588 8.963743 6.282519 5.451375 7.890006 7.078076 5.875097 4.580897 5.185222 5.774689 6.676011 7.493236 6.132793 7.393884 7.179991 2.143230 5.793366 7.652873 6.069842 1.099011 9.442457 6.030800 10.856711 4.757297 5.104230 5.748333 7.275303 7.244964 7.636336 7.930562 4.605127 1.794637 1.802581 0.000000 6.116999 4.875346 2.899037 7.319223 4.889711 2.999270 11.422280 8.755673 7.258201 7.405651 9.525177 9.791987 8.532622 5.135423 4.203687 5.883483 5.203724 6.260008 7.825217 8.454249 9.193687 4.794983 2.143683 10.193215 8.576396 5.238817 8.477406 1.105664 9.509678 5.967856 4.264235 5.506411 4.898542 6.842526 5.974084 8.563931 6.471321 6.259435 4.727448 5.447500 0.000000 5.240185 4.613883 2.503092 6.775982 5.429310 3.302378 10.588070 8.180097 6.426708 6.555928 8.705710 8.943437 7.736159 4.774474 3.971870 5.053516 4.626291 5.941197 6.971839 7.656783 8.347996 5.040003 2.164964 9.348077 7.736112 5.519257 7.834780 1.100725 8.720316 5.788940 4.468083 4.444373 4.142546 6.624041 5.903563 7.814505 5.711371 6.365005 4.860109 6.042721 1.785643 0.000000 6.032822 5.855373 3.306560 6.812066 6.129848 2.679977 12.041918 8.586516 7.629496 8.129291 9.881944 10.547876 9.464643 5.747157 4.550736 6.181064 5.045342 6.046604 8.376890 8.713016 9.711450 6.082173 2.145719 10.827038 9.381226 6.734043 8.064850 1.100337 8.871629 6.620759 4.726814 5.790325 4.391219 6.862454 5.697892 8.672490 7.303155 7.687334 6.222471 7.073707 1.784886 1.809235 0.000000 4.898920 8.328054 7.243037 2.513837 8.963587 6.893162 10.248513 3.282006 6.665606 9.073625 7.174550 10.544099 11.402409 6.887911 6.326892 6.308619 4.842271 3.977210 7.986453 6.119726 8.250657 9.221823 7.442272 9.668396 10.287446 10.633656 2.163687 8.682423 1.101074 6.831671 6.595829 6.955175 4.791111 4.383442 4.373148 5.126365 9.159581 10.934752 10.827782 11.347253 9.565911 8.852651 8.782817 0.000000 4.092072 7.698957 6.893596 2.840801 8.769595 7.088528 8.944194 3.028960 5.595736 7.900054 5.996331 9.229315 10.157960 6.350736 6.071227 5.419684 4.551192 4.166592 6.808466 5.036791 7.010566 8.790714 7.344687 8.370235 9.028773 10.090738 2.141776 8.480298 1.105451 6.418065 6.611734 5.948195 4.521935 4.530910 4.899062 4.173944 8.104785 10.277463 10.202280 10.928093 9.406522 8.430184 8.696902 1.783366 0.000000 5.029025 8.394695 7.890739 3.312665 9.172413 7.975467 9.105061 2.656006 6.203340 8.648145 6.140269 9.754354 10.950132 6.983178 6.814291 6.255073 5.403009 4.578968 7.408623 5.319860 7.373959 9.350161 8.374912 8.705986 9.715688 10.714311 2.145797 9.659784 1.099861 6.764595 7.155577 7.002378 5.635381 4.600596 5.254366 4.297391 8.922567 10.835711 10.995649 11.482231 10.496057 9.721633 9.927255 1.810554 1.789245 0.000000 7.691779 5.748449 7.964100 10.531090 7.525743 10.284912 4.729261 9.759975 5.712875 3.273529 6.111875 2.495725 1.018782 6.715254 8.054797 6.326612 8.667831 9.782251 4.395370 6.579215 4.700548 6.366873 9.278971 3.940450 2.041311 5.721933 10.408674 9.431333 11.385129 7.053161 8.792521 5.870915 9.195199 9.509071 10.575568 7.650159 3.595853 4.881156 5.529293 6.562663 9.479972 8.699320 10.441623 12.275617 10.988653 11.737683 0.000000 6.645892 4.613510 6.509252 9.540339 6.560027 8.834789 5.589059 9.129252 5.047943 2.601447 6.079046 3.244661 1.018464 5.655247 6.820568 5.290076 7.490018 8.749999 3.960588 6.191059 4.754914 5.334959 7.759543 4.520482 2.110219 4.735936 9.614826 7.789886 10.603505 6.219191 7.612153 4.633059 7.892958 8.635876 9.468763 7.184552 2.513280 4.160058 4.298584 5.669615 7.860215 7.010391 8.777524 11.401504 10.173820 11.100780 1.750437 0.000000 0.1918443 0.1240324 0.0840515 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= 309 309 309 309 310 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22578 NPrTT= 117069 LenC2= 18512 LenP2D= 56041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.41D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 312 312 312 312 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.11388386127 -1492.66790119097 1.445982670291 -1494.06573101076 -1.397829819782 -1492.16461864167 1.901112369091 -1494.76085176797 -2.596233126302 -1494.77497016568 -0.014118397717 -1494.80361212270 -0.028641957015 -1494.80586576687 -0.002253644173 -1494.80624358507 -0.000377818194 -1494.80631978276 -0.000076197693 -1494.80635165061 -0.000031867854 -1494.80636572967 -0.000014079058 -1494.80637188719 -0.000006157519 -1494.80640775004 -0.000035862848 -1494.80641280330 -0.000005053258 -1494.80641014117 0.000002662127 -1494.80641339299 -0.000003251826 -1494.80641349434 -0.000000101347 -1494.80641349626 -0.000000001914 -1494.80641349659 -0.000000000336 -1494.80641349660 -0.000000000009 -1494.80641349664 -0.000000000044 -1494.80641350 22 1.490758075674e+03 -9.352042453208e+03 3.438967230298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 402653184 MDV= 402432403 LenX= 402432403 LenY= 402324378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06415997e+00 -4.97285671e+00 1.97599679e+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 48 8 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 1 -0.022533197 0.012048490 0.008958059 -0.024443921 -0.005375075 0.014357098 -0.025031085 -0.014227303 0.002744241 -0.002004914 0.004478438 0.024984478 0.031078235 0.018283208 -0.016594888 0.028761819 0.024368925 -0.017052390 -0.038818053 0.038760375 -0.014456797 0.004392604 -0.011318143 -0.040970720 0.033090920 -0.014101047 0.006069409 -0.007831763 -0.038082675 0.014607583 0.006444729 0.025441434 -0.009394383 -0.011497204 -0.023975504 0.008317929 -0.005662613 -0.013406869 0.004571956 0.013117822 0.011491967 0.000216533 0.023555573 0.021021676 -0.014582656 -0.023293484 0.005937771 0.008830132 0.019615431 0.019220908 -0.002184194 -0.002493145 -0.025538479 -0.015517889 0.010016852 0.001621171 0.000756877 0.025366349 0.029180648 -0.014069632 -0.026023436 0.003892031 -0.001764772 -0.022878049 -0.034168206 -0.005403282 -0.000617666 -0.035396717 0.027009752 0.021633989 -0.008272092 0.003470817 -0.014185416 0.003514688 -0.001019255 0.001244748 -0.002990738 -0.003862828 0.005098550 0.028740579 0.026499404 0.005911062 -0.001881789 0.003037641 0.002328146 0.005513325 -0.001943856 0.003167761 0.003632068 -0.003569539 0.001867313 0.001659630 -0.004642928 -0.003043762 -0.011327441 0.002466507 0.006457665 -0.004529517 -0.000126997 -0.003024813 -0.001084191 -0.008540142 0.004699709 -0.003244582 -0.005325512 0.003102300 0.001273885 0.002050177 0.004640596 -0.003589005 -0.000205684 -0.007867022 -0.000627119 0.002242374 -0.004149492 -0.003357215 0.006242332 0.001802151 -0.001542101 -0.002992155 -0.005739044 -0.005734705 -0.000230420 -0.006891894 -0.002236251 0.004106393 0.003830499 -0.000293458 0.001216942 0.000880893 -0.000744910 0.008265145 -0.004019448 0.001010784 0.007188500 0.001498266 0.002579338 -0.002784501 -0.002292195 0.006005571 -0.002079912 0.000737637 -0.002631780 0.001105055 0.040970720 0.014349413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1494.85358674471 -1494.85364484900 -0.000058104286 -1494.85371432519 -0.000069476187 -1494.85370639522 0.000007929969 -1494.85371869866 -0.000012303447 -1494.85371944294 -0.000000744279 -1494.85371954389 -0.000000100943 -1494.85371954685 -0.000000002964 -1494.85371954721 -0.000000000357 -1494.85371954725 -0.000000000041 -1494.85371954736 -0.000000000108 -1494.85371955 11 1.488415684767e+03 -9.338518983012e+03 3.434362605908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 402653184 MDV= 402432403 LenX= 402432403 LenY= 402324378 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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41.492549 41.503182 41.517026 41.552692 41.597203 29.115578 29.115334 29.115846 29.116507 29.116754 29.116872 29.116758 29.117153 22.043802 22.044747 22.046539 22.046850 22.045530 15.957858 15.957833 15.958465 15.958884 15.959378 15.956551 15.957395 15.957626 15.953577 15.957304 15.957444 15.955085 15.954613 15.954739 15.952432 15.954805 2.431776 2.495290 2.463520 2.306931 2.802749 2.661088 2.077945 2.799591 1.963002 2.512305 2.005949 2.020954 2.092043 1.785776 1.720636 1.571771 1.621321 1.683264 1.773452 1.699160 1.835851 1.605443 1.803256 1.790229 1.711209 1.564649 1.571875 1.622488 1.537897 1.830549 1.532928 1.606923 1.507774 1.731303 1.629041 1.619817 1.595962 1.547127 1.595619 1.573336 1.438349 1.842586 1.670718 1.687241 1.708835 1.499818 1.466588 1.580613 1.402110 1.296841 1.334917 1.498706 1.662417 1.493771 1.422740 1.954844 1.798781 1.626115 1.779099 1.871960 1.987687 2.044622 2.179981 2.184200 2.305113 2.344195 1.625369 2.328068 2.447152 2.442062 2.231311 2.095980 2.245334 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105.844517 105.846579 105.846031 105.844850 105.846329 105.840847 105.842827 1.488415684767D+03 PT62854.900S 2017-05-30T04:53:29.000+02:00 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 48 O 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 H -0.214816 -0.231491 -0.239777 -0.206130 -0.212749 -0.209115 -0.194013 -0.221386 -0.148998 -0.410891 0.023000 -0.016217 -0.621206 -0.157477 -0.129656 -0.127496 -0.155186 -0.305534 0.374000 -0.276367 -0.228310 0.304272 0.273390 0.002353 0.150397 -0.776359 0.270480 -0.770764 -0.760261 0.323033 0.347765 0.239014 0.311429 0.226179 0.260971 0.281990 0.312880 0.254044 0.246111 0.259226 0.247895 0.247116 0.255945 0.246859 0.253745 0.247941 0.355051 0.299115 0.00000 -18.79909 -18.77743 -18.70952 -14.08020 -14.07224 -14.03417 -13.99289 -13.97983 -10.07567 -10.06832 -10.04788 -10.04082 -10.02958 -10.01798 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13241 0.85926 0.94650 0.93947 0.92452 1.15346 1.32436 0.16438 0.38107 0.44524 1.13239 0.85929 0.94676 0.91121 1.19132 1.04078 1.18649 0.42038 0.23786 0.36628 1.13243 0.85923 0.95040 0.91846 1.12897 1.12151 1.15914 0.30351 0.33108 0.37379 1.13242 0.85927 0.95298 0.89487 1.20804 0.98206 1.22165 0.40132 0.16546 0.43103 1.13255 0.85913 0.97868 0.86178 1.05979 1.23003 1.08441 0.28074 0.41322 0.31989 1.13254 0.85914 0.97729 0.86114 1.12934 1.15620 1.08926 0.29287 0.37450 0.35752 1.13254 0.85914 0.97821 0.85771 1.21565 1.14035 1.01091 0.34907 0.31721 0.34686 1.13252 0.85917 0.97301 0.86754 1.04419 1.29090 1.04704 0.28901 0.44259 0.31078 1.15919 0.83094 0.82848 0.70675 0.95929 1.00522 1.13057 0.06873 0.13243 0.37563 1.15907 0.83120 0.82153 0.72597 0.97322 0.98439 1.18335 0.12161 0.17206 0.46347 1.15988 0.83018 0.89539 0.78217 0.91700 1.08178 0.88889 -0.06845 0.26477 0.27919 1.15968 0.83043 0.87916 0.71675 1.12380 0.90951 0.91850 0.29887 -0.04183 0.25837 1.15909 0.83133 0.82162 0.73789 0.99987 1.00917 1.13705 0.23499 0.25987 0.43351 1.17441 0.81389 0.74287 0.60555 0.82503 0.77287 0.96415 0.02415 0.02968 0.17309 1.17442 0.81396 0.74269 0.60299 0.91828 0.79308 0.84690 0.07678 0.04390 0.07844 1.17442 0.81402 0.74670 0.59518 0.77146 0.83477 0.93387 -0.00364 0.11420 0.13182 1.17447 0.81391 0.74858 0.56189 0.77581 0.83686 0.93173 0.02389 0.02208 0.17361 1.17437 0.81412 0.74508 0.64378 0.95722 0.75157 0.89283 0.19291 0.05438 0.12428 1.17422 0.81413 0.76247 0.19141 0.84512 0.88389 0.88021 -0.07177 -0.00877 0.17865 1.17444 0.81412 0.78124 0.46556 0.95893 0.78495 0.81706 0.12329 0.12183 0.20251 1.17426 0.81402 0.75260 0.43592 0.91652 0.83929 0.86667 -0.03845 0.14407 0.23554 1.17471 0.81398 0.81634 0.22399 0.83872 0.82021 0.75741 0.06417 0.06622 0.09891 1.17471 0.81399 0.81588 0.22599 0.79022 0.83066 0.79804 0.07165 0.08697 0.08952 1.17452 0.81405 0.78868 0.27483 0.89581 0.83422 0.76417 0.19761 0.08173 0.15965 1.17443 0.81439 0.78205 0.18633 0.82569 0.88090 0.82205 0.19984 0.01259 0.16362 1.17415 0.81433 0.72550 0.72917 0.90426 0.89481 0.95356 0.18514 0.17177 0.21670 1.17472 0.81403 0.81783 0.21886 0.77993 0.83376 0.79881 0.08373 0.04568 0.10315 1.17416 0.81434 0.72699 0.72058 0.96191 0.88489 0.90439 0.22197 0.16791 0.18041 1.17416 0.81434 0.72776 0.71611 0.94294 0.89239 0.91444 0.20688 0.16724 0.19395 0.50786 0.17943 0.50806 0.18208 0.51208 0.23487 0.51219 0.20670 0.50563 0.25136 0.50981 0.22903 0.50156 0.16119 0.48310 0.17475 0.50028 0.23689 0.50263 0.24981 0.50365 0.23305 0.50056 0.24319 0.50450 0.24409 0.50330 0.24022 0.50411 0.24499 0.50064 0.24134 0.50388 0.24346 0.48461 0.16598 0.49428 0.20357 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 48 O 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 H -0.270662 -0.292759 -0.278536 -0.249097 -0.220214 -0.229798 -0.207661 -0.256751 -0.197235 -0.435869 -0.030791 -0.053245 -0.624385 -0.125691 -0.091434 -0.112796 -0.062818 -0.350535 0.350446 -0.243942 -0.140434 0.325339 0.302376 0.014739 0.138101 -0.769394 0.329506 -0.757540 -0.750214 0.312713 0.309859 0.253043 0.281110 0.243005 0.261156 0.337248 0.342158 0.262833 0.247559 0.263296 0.256258 0.251417 0.256483 0.250901 0.258022 0.252669 0.349411 0.302152 0.00000 3.14401346e+00 -4.51736851e+00 2.08805015e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9913 -11.4820 5.3073 14.9621 -210.7890 -154.5739 -166.1450 48.3554 -6.8794 -0.7794 -33.6198 22.5954 11.0243 48.3554 -6.8794 -0.7794 204.2009 -111.0917 35.0332 89.6471 -156.4610 86.5624 -1.0221 -17.4791 79.6781 -27.4380 -10991.5436 -5274.6092 -1076.4050 1314.9085 -590.4194 574.4490 117.9405 -188.1448 -46.7813 -2470.2836 -1634.8830 -1124.4946 -45.7131 -6.0668 78.2462 0 -1494.8537195 4.332E-9 5.354E-6 -24.9954622,16.7991364,8.1963258,35.9510938,-5.1146334,-0.5795011 C01 [X(C16H19N5O8)] 3.1440135 -4.5173685 2.0880502 @ 0.000003573 0.000000672 -0.000001117 -0.000004508 0.000001706 0.000002423 0.000000209 0.000002283 -0.000002460 0.000002519 0.000012770 0.000000854 0.000000433 -0.000003752 0.000005859 0.000005019 0.000001408 -0.000001051 0.000001009 -0.000003508 0.000000803 -0.000002601 -0.000004694 0.000002528 -0.000001292 -0.000001113 0.000002624 -0.000004205 0.000001649 -0.000005307 0.000000236 -0.000001685 0.000000861 0.000002392 -0.000001409 0.000001505 0.000002679 -0.000005353 -0.000001422 0.000002586 0.000000750 -0.000000143 -0.000000454 -0.000001884 0.000001861 -0.000000052 -0.000003330 -0.000002494 -0.000002315 0.000001668 -0.000000046 -0.000006262 -0.000012868 -0.000003282 0.000002837 -0.000004630 0.000002923 -0.000003006 0.000001911 -0.000004662 -0.000001309 -0.000001243 -0.000001713 0.000000527 -0.000001400 -0.000005083 -0.000006435 -0.000000315 0.000005994 -0.000000881 0.000002310 -0.000000132 0.000003005 0.000004808 0.000004222 -0.000001124 0.000000492 0.000000637 -0.000001614 0.000005933 -0.000012615 0.000000787 0.000015107 0.000009122 0.000020563 0.000013149 -0.000037470 -0.000001287 -0.000000681 0.000000490 -0.000000527 0.000000079 -0.000000406 0.000001324 0.000001486 0.000001014 0.000001135 0.000002087 -0.000001854 0.000000362 0.000001656 -0.000001216 -0.000001083 0.000000946 0.000000169 -0.000001250 -0.000000249 -0.000001663 0.000000974 0.000000868 0.000004499 0.000000481 -0.000001276 0.000006341 0.000002355 -0.000002723 0.000003337 0.000000076 -0.000001090 0.000003278 0.000002272 -0.000003565 -0.000000932 0.000001774 -0.000000065 -0.000002115 0.000002465 -0.000001277 -0.000003556 -0.000007321 -0.000008255 0.000010428 -0.000006452 -0.000000328 0.000008389 -0.000007019 -0.000006924 0.000001554 -0.000000731 -0.000000352 0.000003533 0.000000135 0.000000229 0.000005489 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000065173 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H19N5O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.19989999999973 0 1 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23130.inp" -scrdir="/scratch/" chk=000065173-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 000065173 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 16 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 1 15.9949146 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 1.0078250 0 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 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 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| 0.000128 0.000033 0.099415 0.024978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093675e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2920.8869388038 328 772 328 107 107 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 48 48 48 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 0 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634326 0.000000 3.270113 2.759268 0.000000 2.910398 5.984452 4.883218 0.000000 5.018573 2.327711 3.499018 6.483328 0.000000 4.510877 4.843059 2.329857 4.680130 4.663744 0.000000 6.982028 6.760465 8.937211 9.137843 8.330512 10.933294 0.000000 3.202461 6.017761 5.984554 2.338277 6.655904 6.430337 7.459097 0.000000 2.381859 3.142284 4.493772 4.932120 4.940827 6.323961 4.687470 4.094088 0.000000 4.445323 3.140153 5.229835 7.259935 5.258033 7.475590 4.176431 6.591250 2.501783 0.000000 4.196779 5.145303 6.736376 6.032775 6.641094 8.408905 3.137393 4.341746 2.285544 3.630203 0.000000 6.414054 5.368981 7.636245 9.041864 7.191962 9.845099 2.354137 7.867489 4.127631 2.426323 3.819543 0.000000 6.741259 4.785433 6.950658 9.597013 6.663828 9.272757 4.703047 8.939388 4.857615 2.366300 5.542764 2.352219 0.000000 2.384390 1.472678 2.441975 4.536252 2.725077 4.214295 6.821960 4.612760 2.525161 3.670371 4.585533 5.847121 5.745757 0.000000 2.449995 2.565614 1.484131 3.854442 3.067166 2.708482 8.269111 4.691643 3.732777 5.039514 5.805013 7.307044 7.056368 1.543026 0.000000 1.458658 2.429450 3.074029 4.266721 4.239218 4.919462 6.088605 4.162397 1.459804 3.082339 3.704879 5.206969 5.362985 1.546704 2.431947 0.000000 1.499077 3.738365 2.504003 2.454257 4.517198 3.136901 8.274527 3.592759 3.613165 5.467885 5.482619 7.603807 7.679009 2.421741 1.552758 2.412243 0.000000 2.476100 4.784784 3.777332 1.479786 5.038276 3.701051 8.792964 2.772881 4.381065 6.535644 5.802104 8.471347 8.825377 3.355288 2.568312 3.525338 1.532448 0.000000 3.686700 3.395165 5.288702 6.320682 5.355481 7.344710 3.670005 5.367776 1.389822 1.389883 2.294597 2.752235 3.609509 3.363408 4.751735 2.522956 4.880925 5.734026 0.000000 2.905786 4.380630 5.599518 4.759822 5.838501 7.141992 4.381247 3.300009 1.426780 3.609324 1.337975 4.573696 5.843840 3.542745 4.599900 2.613268 4.162449 4.488306 2.245037 0.000000 4.567109 4.653851 6.585552 6.879438 6.383083 8.529986 2.436589 5.483363 2.251462 2.467310 1.411885 2.443564 4.158053 4.500627 5.887830 3.662660 5.849171 6.460200 1.402147 2.197628 0.000000 4.806491 1.419126 3.320059 6.779313 1.245458 5.024315 7.615445 6.863527 4.392005 4.234698 6.189703 6.229426 5.489755 2.448886 3.169762 3.748737 4.597422 5.422796 4.571625 5.488376 5.703737 0.000000 4.259570 4.085272 1.413482 5.176858 4.299603 1.249210 10.333643 6.705961 5.820319 6.628019 8.030996 9.041480 8.270356 3.737192 2.438324 4.376634 3.155742 4.161685 6.683060 6.833362 7.962679 4.369303 0.000000 5.990371 5.589363 7.755284 8.355569 7.297115 9.813142 1.258094 6.902309 3.649571 2.920779 2.627405 1.447170 3.705243 5.721827 7.175093 4.981474 7.260111 7.916235 2.491395 3.650345 1.476623 6.510709 9.158460 0.000000 5.803893 4.358481 6.581521 8.585946 6.312642 8.853780 3.560462 7.725739 3.703964 1.417386 4.157761 1.319202 1.391838 5.027107 6.431550 4.478151 6.875960 7.901081 2.359927 4.540713 2.767190 5.246735 7.968229 2.433096 0.000000 6.033349 2.405633 4.374576 8.216771 2.475862 6.170000 7.816946 8.237455 5.294067 4.385398 6.963601 6.137278 4.953978 3.766350 4.545726 4.814728 5.959295 6.892997 5.102892 6.470562 6.208631 1.507782 5.354588 6.717680 5.078205 0.000000 3.196331 6.424630 5.843172 1.410071 7.088459 5.980834 8.409818 1.249280 4.707593 7.179746 5.277522 8.650266 9.540663 4.973417 4.699196 4.464064 3.340219 2.461952 6.050864 4.143624 6.330344 7.309515 6.358494 7.778766 8.395067 8.714555 0.000000 5.396991 4.803095 2.405707 6.538913 5.156702 2.472666 11.098460 8.088713 6.771734 7.141627 9.045225 9.560479 8.453142 4.823793 3.767181 5.345087 4.497877 5.622085 7.445224 7.922012 8.799651 5.020420 1.508222 9.875271 8.381078 5.648002 7.709506 0.000000 4.278729 7.748403 6.983049 2.395613 8.547316 6.985947 9.183496 2.468177 5.794712 8.221975 6.133431 9.564359 10.543955 6.325845 5.995121 5.616525 4.518961 3.773043 7.074473 5.137735 7.244879 8.715409 7.389044 8.641068 9.381123 10.090321 1.508804 8.644949 0.000000 2.832858 2.114986 3.367573 4.521029 2.638284 4.781814 6.610049 4.209134 2.662445 4.056006 4.297404 5.939810 6.147306 1.105139 2.170880 2.196000 2.864224 3.301879 3.518608 3.312969 4.396580 2.683467 4.526162 5.627038 5.304628 4.062810 4.787069 5.726171 6.233086 0.000000 3.349474 3.096722 2.114527 4.085026 2.706465 2.502485 8.938556 4.977271 4.552991 5.860504 6.465044 8.057171 7.814363 2.220114 1.101077 3.396380 2.228329 2.645690 5.558706 5.278071 6.618355 3.234370 2.603196 7.890186 7.210914 4.674035 5.010123 4.009415 6.367498 2.424572 0.000000 2.123417 2.509965 2.950253 4.995795 4.624325 5.029374 6.320725 5.130415 2.095953 2.815577 4.314339 5.098064 4.880146 2.179592 2.867747 1.111346 2.974702 4.325214 2.694389 3.400218 3.988149 3.909780 4.256325 5.136201 4.192693 4.727767 5.292264 4.941326 6.302532 3.080737 3.927212 0.000000 2.106122 4.419806 2.544106 2.654760 5.267049 2.792168 9.048115 4.280457 4.384316 6.073712 6.295027 8.273073 8.193736 3.286964 2.203349 3.105455 1.103082 2.167309 5.597127 4.987049 6.617853 5.292207 2.826732 8.006147 7.479942 6.563648 3.734799 4.027884 4.633457 3.896734 2.858979 3.346368 0.000000 2.742141 4.635343 4.264566 2.119954 4.731702 4.456104 8.206330 2.334101 4.079765 6.294743 5.238169 8.056623 8.593489 3.202906 2.848196 3.513676 2.198505 1.105106 5.391641 4.000075 5.973009 5.184823 4.845598 7.405353 7.594814 6.670127 2.532373 6.323270 4.012648 2.794229 2.796725 4.492203 3.100397 0.000000 3.432396 5.266142 3.886409 2.067545 5.123663 3.159361 9.805302 3.690927 5.363155 7.377117 6.854954 9.400221 9.601653 3.947350 2.840723 4.386633 2.167032 1.102452 6.679228 5.549747 7.468794 5.686192 3.916355 8.907213 8.760111 7.163350 3.262220 5.393387 4.422258 3.908380 2.561090 5.096571 2.500039 1.821714 0.000000 2.699148 4.873401 5.665815 3.897860 6.072683 6.887942 5.308100 2.230227 2.201933 4.604411 2.172128 5.658307 6.889590 3.763222 4.520665 2.937686 3.809241 3.817789 3.280110 1.087602 3.260224 5.917610 6.761684 4.685184 5.609382 7.064260 3.130269 7.970048 4.144181 3.439076 5.103134 3.854756 4.630865 3.307768 4.895039 0.000000 4.334282 2.359334 4.476683 7.161436 4.535407 6.770175 5.150901 6.777686 2.806569 1.024631 4.382893 3.321628 2.595331 3.184002 4.466494 2.900555 5.124282 6.294252 2.105975 4.110458 3.362039 3.425887 5.853822 3.902912 2.141561 3.514954 7.277513 6.282530 8.393910 3.735690 5.260242 2.494090 5.685077 6.131913 7.026781 4.994091 0.000000 6.273402 2.722094 5.131215 8.599463 3.143774 7.058465 6.988089 8.331784 5.108438 3.880196 6.503862 5.304106 4.200432 4.080038 5.143870 4.935950 6.432783 7.337671 4.665097 6.215197 5.625997 2.153495 6.243974 5.945323 4.336854 1.104948 8.931631 6.590180 10.297383 4.247249 5.359761 4.878125 7.118784 7.002563 7.734693 6.928284 3.163803 0.000000 6.110794 2.625379 4.183107 8.437742 3.216869 6.088893 8.131881 8.638375 5.502381 4.367160 7.325969 6.243040 4.732935 4.048649 4.690065 4.894344 6.061281 7.176961 5.269168 6.803589 6.484940 2.157828 5.111873 6.969448 5.052681 1.103304 9.004297 5.140664 10.305800 4.598058 4.972403 4.559504 6.506412 7.106679 7.447721 7.428046 3.396174 1.783395 0.000000 6.912011 3.348272 5.008516 8.883900 2.644097 6.514608 8.699588 8.963743 6.282518 5.451375 7.890005 7.078075 5.875096 4.580896 5.185221 5.774688 6.676011 7.493236 6.132793 7.393884 7.179990 2.143230 5.793366 7.652873 6.069842 1.099010 9.442456 6.030800 10.856711 4.757296 5.104230 5.748332 7.275302 7.244964 7.636335 7.930562 4.605126 1.794637 1.802580 0.000000 6.117000 4.875347 2.899038 7.319224 4.889711 2.999270 11.422281 8.755674 7.258202 7.405652 9.525177 9.791987 8.532623 5.135423 4.203687 5.883484 5.203724 6.260009 7.825218 8.454250 9.193688 4.794983 2.143684 10.193216 8.576397 5.238817 8.477406 1.105664 9.509678 5.967856 4.264235 5.506411 4.898542 6.842527 5.974084 8.563931 6.471321 6.259435 4.727448 5.447501 0.000000 5.240185 4.613883 2.503092 6.775982 5.429310 3.302379 10.588070 8.180097 6.426708 6.555928 8.705710 8.943437 7.736159 4.774474 3.971870 5.053516 4.626291 5.941197 6.971839 7.656783 8.347995 5.040003 2.164964 9.348076 7.736112 5.519257 7.834780 1.100726 8.720316 5.788939 4.468083 4.444373 4.142546 6.624041 5.903563 7.814505 5.711371 6.365005 4.860109 6.042721 1.785644 0.000000 6.032823 5.855373 3.306561 6.812067 6.129848 2.679977 12.041919 8.586517 7.629496 8.129291 9.881944 10.547876 9.464643 5.747157 4.550736 6.181065 5.045342 6.046605 8.376890 8.713017 9.711450 6.082173 2.145720 10.827038 9.381226 6.734043 8.064850 1.100337 8.871629 6.620759 4.726814 5.790326 4.391220 6.862454 5.697892 8.672490 7.303155 7.687334 6.222470 7.073706 1.784885 1.809236 0.000000 4.898920 8.328054 7.243037 2.513837 8.963588 6.893162 10.248513 3.282005 6.665606 9.073625 7.174549 10.544098 11.402409 6.887911 6.326893 6.308619 4.842271 3.977209 7.986453 6.119726 8.250657 9.221823 7.442272 9.668395 10.287446 10.633656 2.163686 8.682423 1.101073 6.831671 6.595830 6.955175 4.791111 4.383441 4.373148 5.126364 9.159580 10.934752 10.827782 11.347253 9.565911 8.852651 8.782818 0.000000 4.092072 7.698957 6.893596 2.840801 8.769595 7.088529 8.944194 3.028960 5.595736 7.900054 5.996331 9.229314 10.157960 6.350736 6.071227 5.419684 4.551192 4.166591 6.808465 5.036790 7.010566 8.790713 7.344686 8.370234 9.028773 10.090738 2.141776 8.480298 1.105452 6.418065 6.611734 5.948195 4.521935 4.530909 4.899062 4.173944 8.104784 10.277462 10.202280 10.928092 9.406522 8.430184 8.696902 1.783366 0.000000 5.029026 8.394696 7.890739 3.312666 9.172414 7.975468 9.105061 2.656006 6.203341 8.648145 6.140270 9.754354 10.950133 6.983179 6.814292 6.255074 5.403010 4.578968 7.408622 5.319861 7.373959 9.350161 8.374912 8.705986 9.715688 10.714311 2.145798 9.659784 1.099861 6.764596 7.155578 7.002379 5.635382 4.600596 5.254366 4.297391 8.922567 10.835712 10.995650 11.482231 10.496058 9.721633 9.927256 1.810554 1.789245 0.000000 7.691779 5.748449 7.964100 10.531090 7.525742 10.284912 4.729261 9.759975 5.712874 3.273529 6.111874 2.495725 1.018782 6.715253 8.054797 6.326611 8.667830 9.782251 4.395370 6.579215 4.700548 6.366872 9.278970 3.940450 2.041310 5.721932 10.408673 9.431333 11.385128 7.053160 8.792521 5.870914 9.195198 9.509070 10.575567 7.650159 3.595853 4.881156 5.529293 6.562662 9.479973 8.699319 10.441624 12.275616 10.988652 11.737683 0.000000 6.645893 4.613510 6.509251 9.540340 6.560027 8.834789 5.589060 9.129252 5.047943 2.601447 6.079046 3.244661 1.018464 5.655247 6.820568 5.290076 7.490018 8.750000 3.960589 6.191059 4.754914 5.334959 7.759543 4.520482 2.110219 4.735936 9.614826 7.789886 10.603505 6.219191 7.612153 4.633059 7.892958 8.635877 9.468763 7.184552 2.513280 4.160058 4.298585 5.669615 7.860216 7.010391 8.777525 11.401504 10.173820 11.100780 1.750437 0.000000 C16H19N5O8 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 0 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1918443 0.1240324 0.0840515 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= 22578 NPrTT= 117069 LenC2= 18512 LenP2D= 56041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.41D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 312 312 313 314 314 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.18475412553 -1492.79774369941 1.387010426123 -1494.08136104586 -1.283617346454 -1492.17465665466 1.906704391205 -1494.82480552655 -2.650148871888 -1494.83081900465 -0.006013478103 -1494.85068850177 -0.019869497124 -1494.85324290143 -0.002554399657 -1494.85344327458 -0.000200373146 -1494.85348341675 -0.000040142170 -1494.85351096695 -0.000027550206 -1494.85352664570 -0.000015678745 -1494.85353409665 -0.000007450953 -1494.85372162919 -0.000187532536 -1494.85372560626 -0.000003977072 -1494.85372327388 0.000002332377 -1494.85372656013 -0.000003286251 -1494.85372668213 -0.000000122002 -1494.85372668768 -0.000000005545 -1494.85372668840 -0.000000000717 -1494.85372668841 -0.000000000016 -1494.85372668853 -0.000000000116 -1494.85372669 22 1.488415683492e+03 -9.338518907817e+03 3.434362558833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 402653184 MDV= 402431863 LenX= 402431863 LenY= 402323838 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 4.59D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.87D+02 3.04D+00. 144 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.22D+00 7.63D-02. 144 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 7.66D-04 1.72D-03. 124 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.37D-07 3.26D-05. 19 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.25D-11 3.43D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 3.38D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 722 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.012 1.813 264.564 4.120 18.335 154.133 507.560 40.180 457.821 11.394 65.893 286.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10830.400S 2017-05-30T05:38:53.000+02:00 -18.85634 -18.84623 -18.82373 -18.81413 -18.80661 -18.79908 -18.77742 -18.70953 -14.08020 -14.07224 -14.03417 -13.99289 -13.97983 -10.07567 -10.06831 -10.04787 -10.04082 -10.02958 -10.01798 -10.01378 -10.00129 -9.99374 -9.98267 -9.98176 -9.95565 -9.94586 -9.93972 -9.92643 -9.91799 -1.05813 -1.04678 -1.02507 -1.00391 -0.97877 -0.97003 -0.96314 -0.94883 -0.93110 -0.91228 -0.85233 -0.83174 -0.80471 -0.78304 -0.75146 -0.72747 -0.71403 -0.70544 -0.69358 -0.66013 -0.62430 -0.60725 -0.60042 -0.59564 -0.58199 -0.56439 -0.54527 -0.53464 -0.52473 -0.52380 -0.49624 -0.48921 -0.47879 -0.47846 -0.47043 -0.46410 -0.46149 -0.46123 -0.45114 -0.44533 -0.44260 -0.43943 -0.43347 -0.42963 -0.42319 -0.42123 -0.41079 -0.40903 -0.40371 -0.39809 -0.39174 -0.38879 -0.38049 -0.37161 -0.37113 -0.36796 -0.36529 -0.36403 -0.34736 -0.33945 -0.33029 -0.32816 -0.32558 -0.31955 -0.30755 -0.29802 -0.28757 -0.28164 -0.27268 -0.26636 -0.25956 -0.24737 -0.24240 -0.21720 -0.21496 -0.21292 -0.19178 -0.17503 -0.09080 -0.08413 -0.06196 -0.04791 -0.03920 -0.02606 -0.00648 0.00242 0.02175 0.02824 0.03906 0.05618 0.05759 0.06373 0.07155 0.07477 0.08443 0.08594 0.09310 0.09523 0.10166 0.10446 0.10818 0.10885 0.11556 0.11805 0.12119 0.12473 0.13088 0.13511 0.13610 0.13687 0.14128 0.14353 0.14622 0.14963 0.15799 0.16019 0.16416 0.17231 0.17840 0.18462 0.18776 0.19278 0.20280 0.20672 0.20996 0.21731 0.21906 0.22123 0.22850 0.23191 0.23362 0.23959 0.24016 0.24343 0.25289 0.25427 0.26182 0.26785 0.27066 0.27485 0.28192 0.29092 0.29354 0.30536 0.30981 0.31935 0.32732 0.33096 0.33545 0.34037 0.34398 0.34472 0.35137 0.35717 0.35921 0.36198 0.37440 0.38142 0.38367 0.38850 0.38960 0.39757 0.41272 0.41868 0.42158 0.42820 0.44378 0.44404 0.45089 0.46144 0.46675 0.47449 0.47597 0.48385 0.48877 0.49160 0.50730 0.51123 0.52483 0.53224 0.54079 0.54764 0.55187 0.55606 0.57024 0.57599 0.59223 0.60358 0.60872 0.62361 0.62888 0.64877 0.65280 0.65738 0.66965 0.67533 0.68354 0.69321 0.69799 0.71083 0.73688 0.75217 0.76363 0.77186 0.77863 0.79556 0.80424 0.80687 0.81444 0.82460 0.82717 0.84025 0.84461 0.84956 0.85899 0.86089 0.86904 0.87177 0.88781 0.89527 0.90332 0.91176 0.91414 0.93330 0.94321 0.95258 0.95880 0.96708 0.98734 1.00085 1.01436 1.01569 1.02251 1.03058 1.04035 1.04674 1.05660 1.06210 1.07123 1.07882 1.08647 1.09375 1.10574 1.11173 1.12939 1.13605 1.16561 1.17126 1.18881 1.19987 1.20252 1.24773 1.26627 1.30077 1.31279 1.33740 1.36781 1.40679 1.42857 1.45195 1.49758 1.55363 1.60947 1.62345 1.65694 1.70954 1.73427 1.75077 1.77305 1.83713 22.32905 22.33318 22.34145 22.35020 22.41052 22.42218 22.48501 22.50594 22.53207 22.56927 22.57449 22.57518 22.59430 22.59676 22.60120 22.70369 31.43051 31.47099 31.49784 31.53801 31.56542 41.47279 41.47899 41.48368 41.49255 41.50319 41.51704 41.55269 41.59720 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 48 O 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 H -0.270563 -0.292729 -0.278511 -0.249096 -0.220183 -0.229807 -0.207653 -0.256765 -0.196947 -0.435670 -0.030804 -0.053164 -0.624359 -0.125468 -0.091704 -0.113059 -0.062664 -0.350640 0.350083 -0.244017 -0.140264 0.325320 0.302393 0.014647 0.137914 -0.769394 0.329526 -0.757532 -0.750196 0.312662 0.309919 0.253047 0.281070 0.243038 0.261171 0.337282 0.342146 0.262843 0.247565 0.263297 0.256255 0.251411 0.256477 0.250898 0.258011 0.252660 0.349409 0.302146 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 O 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 -0.270563 -0.292729 -0.278511 -0.249096 -0.220183 -0.229807 -0.207653 -0.256765 -0.196947 -0.093524 -0.030804 -0.053164 0.027196 0.187194 0.218215 0.139988 0.218406 0.153569 0.350083 0.093265 -0.140264 0.325320 0.302393 0.014647 0.137914 0.004311 0.329526 0.006611 0.011373 0.00000 -3.50821499e+00 -4.34264399e+00 -1.86647379e+00 2.83011964e+02 1.81339056e+00 2.64564089e+02 4.12026981e+00 1.83352774e+01 1.54132975e+02 -5.9178 -2.3535 0.0007 0.0008 0.0008 2.9564 16.3277 19.8553 28.2794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3274 19.8397 28.2336 31.2836 37.9133 43.5004 45.8053 52.6874 57.8178 65.6361 67.6007 78.0031 81.1586 92.1180 102.5031 109.5174 120.1946 158.7371 169.1112 184.8070 189.2266 212.1963 244.8223 259.7304 267.3675 268.7077 307.4120 309.0916 319.3477 328.1495 342.0616 377.9676 388.9924 405.8739 450.5424 461.5666 498.5800 526.4558 534.0433 539.7181 558.4626 563.0957 568.1197 575.0092 586.9338 611.7555 619.3496 626.0884 639.5233 644.4352 646.8557 666.3504 690.6992 707.4938 767.1175 770.4869 782.1926 812.8519 824.1219 829.7886 831.8805 874.9920 901.0795 932.8098 952.0834 977.4250 978.0674 988.3811 995.0231 995.7528 999.7302 1011.7994 1028.6531 1042.9712 1043.9044 1044.3886 1049.9190 1061.6318 1106.1646 1124.0400 1137.4452 1151.8390 1176.1000 1189.2980 1195.1673 1205.7664 1226.8914 1242.3479 1258.1987 1262.0453 1265.3425 1293.0821 1309.6793 1315.9719 1332.3286 1340.1659 1358.6388 1370.3769 1380.9839 1385.4731 1387.2317 1388.2313 1389.9630 1420.2246 1441.2987 1452.0145 1452.0523 1453.1324 1454.4558 1455.9108 1456.7597 1531.3603 1533.9495 1598.4127 1621.7301 1645.2639 1655.7336 1660.8233 1674.4446 2957.2859 3005.4112 3007.0473 3008.4055 3020.5068 3041.1889 3059.4928 3088.4505 3093.2415 3100.9268 3101.9657 3104.7535 3142.1901 3144.7648 3145.3023 3234.1097 3490.9675 3530.2500 3679.5505 5.4807 5.2929 2.8025 2.1834 2.1268 6.1725 6.3463 4.3092 1.3322 5.7456 1.0897 5.4521 2.3151 7.3765 5.3647 5.0529 6.6474 7.4950 5.1929 8.4931 7.6998 6.8335 7.5430 5.6317 5.2343 6.1911 2.7932 3.8881 2.5797 4.6939 1.7712 3.4317 4.0588 4.2067 4.1978 6.1845 3.5360 4.2355 1.3000 5.0672 3.4977 3.2354 1.2833 3.4668 5.0256 4.5931 4.9643 5.1788 5.8759 6.1454 10.6326 5.5643 7.8325 5.4589 5.5207 7.4151 4.6800 4.9578 3.7779 1.9867 3.1621 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