Gaussian 09 GINC-KIMIK2029 CBGUSER 000180906 EM64L-G09RevD.01 20-Sep-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 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,7,8,22,20,21,14,15,19,17,9,18,16,6,12,11,10,13,5,3,4,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:46OO1NN2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;;s2s3s9;s4s9;s11;s1s12;s6;s6;s13;s12;s17;s16s18;s14;s15;s20s21;s16;s18;s3;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10799.inp" -scrdir="/scratch/" chk=000180906.chk nprocshared=4 mem=7GB #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 000180906 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 4 13 10 5 10 25 11 6 7 8 14 15 26 27 28 29 30 31 10 11 32 33 12 13 17 16 20 34 21 35 19 23 18 36 19 24 37 22 38 22 39 40 41 42 43 44 45 46 1.3885 1.4095 1.2214 1.5063 1.3885 1.0206 1.3356 1.5348 1.5353 1.5413 1.4051 1.401 1.0949 1.1039 1.0948 1.0973 1.0956 1.0976 1.5273 1.4808 1.1203 1.1161 1.4635 1.416 1.3976 1.4045 1.3958 1.0974 1.3995 1.0888 1.3942 1.4875 1.3971 1.0898 1.4202 1.4938 1.0902 1.399 1.0888 1.3967 1.0884 1.0878 1.1009 1.0995 1.1005 1.1023 1.1001 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 10 1 3 3 3 6 6 7 5 5 14 5 5 5 26 26 27 5 5 5 29 29 30 10 10 10 11 11 32 2 2 3 4 4 9 11 11 13 1 1 12 6 6 20 6 6 21 13 13 19 12 12 18 17 17 19 16 16 18 14 14 22 15 15 22 20 20 21 16 16 16 41 41 42 18 18 18 44 44 45 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 10 25 25 11 6 7 8 7 8 8 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 11 32 33 32 33 33 3 9 9 9 12 12 13 17 17 12 16 16 20 34 34 21 35 35 19 23 23 18 36 36 19 24 24 18 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 107.0823 125.1151 115.4412 119.1186 110.2703 108.08 110.5726 106.2922 110.673 112.5792 108.5628 119.3109 121.922 118.7669 111.8807 111.8314 111.0589 106.3892 108.1138 107.3138 111.3857 113.0068 110.5028 107.4915 106.7707 107.3923 114.6168 107.6685 109.0365 109.1203 111.3716 104.474 123.7703 120.5573 115.6308 123.6692 109.4437 126.8705 103.8683 136.1002 120.0288 109.333 127.2592 123.4076 120.7007 119.656 119.6416 120.5392 120.8394 118.6214 115.3235 121.7495 122.9268 117.7369 120.6913 121.5696 121.1141 119.4757 119.4093 122.3859 119.0008 118.6133 120.1542 119.759 120.0861 120.2929 119.676 120.031 119.5281 120.2108 120.2608 112.126 111.7197 111.2875 107.1327 106.9424 107.3489 111.4894 110.9093 112.9616 107.0513 106.8887 107.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 10 10 10 25 25 25 5 5 25 25 1 1 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 15 15 5 5 14 14 11 11 32 32 33 33 10 10 32 32 33 33 4 4 9 9 11 11 17 17 11 11 13 13 1 1 12 12 6 6 34 34 6 6 35 35 13 13 23 23 13 13 13 19 19 19 12 12 36 36 17 17 24 24 17 17 17 19 19 19 14 14 38 38 15 15 39 39 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 4 13 13 5 5 5 5 5 5 10 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 24 24 22 22 22 22 22 22 22 22 11 12 16 6 7 8 6 7 8 2 9 2 9 9 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 20 34 20 34 21 35 21 35 2 3 2 3 2 3 4 12 4 12 4 12 13 17 13 17 1 16 1 16 18 36 18 36 19 23 19 23 22 38 22 38 22 39 22 39 18 37 18 37 41 42 43 41 42 43 19 24 19 24 16 37 16 37 44 45 46 44 45 46 21 40 21 40 20 40 20 40 -0.2629 -0.0621 -179.8798 75.1063 -46.1723 -163.8148 -98.2565 140.4649 22.8224 2.5838 -179.7562 175.7221 -6.6179 -178.1285 0.4769 -74.684 105.1462 46.5323 -133.6375 168.2279 -11.942 -62.5181 56.7202 176.5742 177.7514 -63.0103 56.8437 53.7219 172.9601 -67.1858 61.4674 -59.6615 179.9748 179.6125 58.4836 -61.88 -57.5016 -178.6306 61.0058 -178.8313 1.6429 1.3332 -178.1926 178.7918 -1.201 -1.3772 178.63 -135.6223 46.6365 -14.0156 168.2432 98.777 -78.9641 -135.4424 46.2015 103.7479 -74.6082 -11.0698 170.5741 -0.4909 178.8884 178.0583 -2.5625 0.3252 -179.8486 -179.1776 0.6486 -179.7111 -0.2395 -0.4073 179.0644 179.4477 -0.7065 -0.3462 179.4995 -0.2887 179.4251 179.2372 -1.049 0.3813 -179.4937 -179.6258 0.4992 -0.1631 179.8792 179.9932 0.0355 5.115 125.3978 -114.6227 -175.0511 -54.7683 65.2112 -0.0808 -179.7304 -179.5476 0.8029 0.382 -179.6602 -179.9683 -0.0104 -43.1478 76.0458 -163.5381 137.1966 -103.6098 16.8063 -0.7279 179.0864 179.5593 -0.6265 0.6828 -179.1314 -179.4427 0.7432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15905 LenP2D= 50071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.07D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 150 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00000919 0.00000000 0.00000000 0.00000000 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 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 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 2.78558 2.66072 2.40806 2.84529 2.58995 1.95759 2.54598 2.93693 2.93644 2.92857 2.68922 2.67983 2.08875 2.07725 2.08729 2.08618 2.08946 2.08448 2.93278 2.85095 2.09054 2.09483 2.74547 2.67264 2.67977 2.66888 2.66617 2.06937 2.67347 2.06794 2.66855 2.85840 2.66426 2.06927 2.71108 2.87065 2.07429 2.67360 2.07142 2.66763 2.07170 2.07120 2.08935 2.08340 2.08929 2.08454 2.09060 2.09003 1.86079 2.23256 2.02068 2.02888 1.87118 1.92224 1.93552 1.82715 1.92631 1.96221 1.88827 2.08835 2.13339 2.06143 1.91999 1.95039 1.90349 1.88721 1.89738 1.90462 1.90918 1.95763 1.93008 1.88532 1.88688 1.89290 2.13108 1.83911 1.84366 1.89666 1.89735 1.83475 2.19802 2.03929 2.04566 2.13928 1.94116 2.20268 1.83420 2.35531 2.09367 1.91743 2.19848 2.16727 2.10886 2.08237 2.09180 2.11341 2.10137 2.06840 1.99373 2.13190 2.15756 2.06410 2.11413 2.10495 2.08647 2.11326 2.08345 2.16112 2.05874 2.06332 2.10350 2.08509 2.09460 2.09919 2.08796 2.09603 2.07997 2.10195 2.10126 1.93988 1.93908 1.93985 1.89008 1.86172 1.89050 1.94668 1.94244 1.94319 1.87909 1.87971 1.86919 0.00306 -0.00218 3.14146 1.37055 -0.76693 -2.79947 -1.71893 2.42678 0.39424 -0.00683 3.11194 3.08244 -0.08198 -3.13247 -0.00281 -1.16329 1.98519 0.97960 -2.15510 3.08962 -0.04509 -1.01249 1.08398 -3.09197 3.13559 -1.05113 1.05611 0.98201 3.07848 -1.09747 1.06268 -1.02882 3.13891 -3.13397 1.05771 -1.05774 -1.00225 -3.09375 1.07398 -3.13669 0.02384 -0.00170 -3.12436 3.13451 -0.00614 -0.00030 -3.14095 -3.01242 0.14989 -0.84190 2.32040 1.09493 -2.02595 -0.17076 2.98461 -2.31476 0.84062 1.98043 -1.14737 0.00149 3.14090 3.13062 -0.01316 0.00055 3.14014 -3.13926 0.00033 -3.14064 0.00195 -0.00148 3.14111 3.13981 -0.00065 0.00055 -3.13991 0.00326 -3.13874 3.12581 -0.01619 0.00077 -3.13997 3.14144 0.00069 -0.00028 -3.14082 3.14016 -0.00038 1.04119 -3.13601 -1.02952 -2.09916 0.00682 2.11331 0.00172 -3.13835 -3.14086 0.00225 -0.00086 3.13968 3.13924 -0.00341 -0.03699 2.06194 -2.13722 3.10613 -1.07813 1.00589 -0.00274 3.13837 3.13926 -0.00281 0.00075 -3.14037 3.14149 0.00038 -0.00001 0.00002 -0.00010 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00002 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.78558 2.66072 2.40806 2.84529 2.58995 1.95759 2.54598 2.93693 2.93644 2.92857 2.68922 2.67983 2.08875 2.07725 2.08729 2.08618 2.08946 2.08448 2.93278 2.85095 2.09054 2.09483 2.74547 2.67265 2.67977 2.66888 2.66617 2.06937 2.67347 2.06794 2.66855 2.85840 2.66426 2.06927 2.71108 2.87065 2.07429 2.67360 2.07142 2.66763 2.07170 2.07120 2.08935 2.08340 2.08929 2.08454 2.09060 2.09003 1.86079 2.23255 2.02068 2.02888 1.87118 1.92224 1.93552 1.82715 1.92631 1.96221 1.88827 2.08835 2.13339 2.06143 1.91999 1.95039 1.90349 1.88721 1.89738 1.90462 1.90918 1.95763 1.93008 1.88532 1.88688 1.89290 2.13108 1.83911 1.84366 1.89665 1.89735 1.83475 2.19802 2.03929 2.04566 2.13928 1.94116 2.20268 1.83420 2.35531 2.09367 1.91743 2.19848 2.16727 2.10886 2.08237 2.09180 2.11341 2.10137 2.06840 1.99373 2.13190 2.15756 2.06410 2.11413 2.10495 2.08647 2.11326 2.08345 2.16112 2.05874 2.06332 2.10350 2.08509 2.09460 2.09919 2.08796 2.09603 2.07997 2.10195 2.10126 1.93988 1.93908 1.93985 1.89008 1.86172 1.89050 1.94668 1.94244 1.94319 1.87909 1.87971 1.86919 0.00306 -0.00218 3.14146 1.37055 -0.76692 -2.79947 -1.71893 2.42678 0.39424 -0.00683 3.11193 3.08244 -0.08198 -3.13247 -0.00281 -1.16329 1.98519 0.97960 -2.15510 3.08962 -0.04508 -1.01249 1.08397 -3.09197 3.13559 -1.05114 1.05610 0.98201 3.07847 -1.09747 1.06268 -1.02882 3.13891 -3.13397 1.05771 -1.05774 -1.00225 -3.09375 1.07398 -3.13669 0.02384 -0.00170 -3.12436 3.13450 -0.00615 -0.00031 -3.14095 -3.01241 0.14989 -0.84190 2.32041 1.09493 -2.02595 -0.17077 2.98461 -2.31477 0.84062 1.98043 -1.14737 0.00149 3.14090 3.13061 -0.01316 0.00055 3.14014 -3.13926 0.00033 -3.14064 0.00194 -0.00148 3.14111 3.13981 -0.00065 0.00055 -3.13991 0.00326 -3.13874 3.12581 -0.01619 0.00078 -3.13997 3.14144 0.00069 -0.00028 -3.14082 3.14016 -0.00038 1.04119 -3.13601 -1.02952 -2.09916 0.00682 2.11331 0.00172 -3.13835 -3.14086 0.00226 -0.00086 3.13968 3.13924 -0.00341 -0.03699 2.06194 -2.13722 3.10613 -1.07813 1.00589 -0.00274 3.13837 3.13926 -0.00281 0.00075 -3.14037 3.14149 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.000038 0.000009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.932550e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 4 13 10 5 10 25 11 6 7 8 14 15 26 27 28 29 30 31 10 11 32 33 12 13 17 16 20 34 21 35 19 23 18 36 19 24 37 22 38 22 39 40 41 42 43 44 45 46 1.4741 1.408 1.2743 1.5057 1.3705 1.0359 1.3473 1.5542 1.5539 1.5497 1.4231 1.4181 1.1053 1.0992 1.1045 1.104 1.1057 1.1031 1.552 1.5087 1.1063 1.1085 1.4528 1.4143 1.4181 1.4123 1.4109 1.0951 1.4147 1.0943 1.4121 1.5126 1.4099 1.095 1.4346 1.5191 1.0977 1.4148 1.0961 1.4116 1.0963 1.096 1.1056 1.1025 1.1056 1.1031 1.1063 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 10 1 3 3 3 6 6 7 5 5 14 5 5 5 26 26 27 5 5 5 29 29 30 10 10 10 11 11 32 2 2 3 4 4 9 11 11 13 1 1 12 6 6 20 6 6 21 13 13 19 12 12 18 17 17 19 16 16 18 14 14 22 15 15 22 20 20 21 16 16 16 41 41 42 18 18 18 44 44 45 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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120.0935 119.1737 120.433 120.3933 111.1468 111.101 111.1452 108.2935 106.6685 108.3174 111.5363 111.2937 111.3367 107.6639 107.6994 107.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 10 10 10 25 25 25 5 5 25 25 1 1 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 15 15 5 5 14 14 11 11 32 32 33 33 10 10 32 32 33 33 4 4 9 9 11 11 17 17 11 11 13 13 1 1 12 12 6 6 34 34 6 6 35 35 13 13 23 23 13 13 13 19 19 19 12 12 36 36 17 17 24 24 17 17 17 19 19 19 14 14 38 38 15 15 39 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 4 13 13 5 5 5 5 5 5 10 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 24 24 22 22 22 22 22 22 22 11 12 16 6 7 8 6 7 8 2 9 2 9 9 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 20 34 20 34 21 35 21 35 2 3 2 3 2 3 4 12 4 12 4 12 13 17 13 17 1 16 1 16 18 36 18 36 19 23 19 23 22 38 22 38 22 39 22 39 18 37 18 37 41 42 43 41 42 43 19 24 19 24 16 37 16 37 44 45 46 44 45 46 21 40 21 40 20 40 20 0.1756 -0.125 179.9925 78.5267 -43.9416 -160.3979 -98.4874 139.0443 22.588 -0.3911 178.301 176.611 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,23,7,8,22,20,21,14,15,19,17,9,18,16,6,12,11,10,13,5,3,4,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:46OO1NN2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;;s2s3s9;s4s9;s11;s1s12;s6;s6;s13;s12;s17;s16s18;s14;s15;s20s21;s16;s18;s3;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.752336 0.000000 4.689273 2.303251 0.000000 1.388487 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6.364074 3.687955 7.705452 8.344496 8.784745 7.678854 5.064273 6.314153 3.646620 2.497781 1.412310 8.842155 8.784394 0.000000 3.644332 5.657767 5.553285 3.709828 7.055668 7.672697 7.821192 7.578898 3.352639 4.885805 2.651922 1.418074 2.452400 7.757389 8.504987 2.916411 0.000000 4.186439 7.062796 6.824368 4.676385 8.314739 8.914226 9.147943 8.710271 4.736869 6.255740 3.852018 2.427375 2.792018 9.049529 9.644119 2.511515 1.409865 0.000000 3.719866 7.800666 7.134608 4.634675 8.564566 9.177858 9.540474 8.723298 5.406067 6.828222 4.201358 2.788838 2.371892 9.499540 9.737979 1.412137 2.457796 1.434644 0.000000 7.751350 4.348040 4.441798 6.538486 3.880977 2.464467 4.401784 5.042030 5.846492 4.632948 6.603874 7.815228 8.409568 1.410877 2.814579 9.687014 8.637233 9.872880 10.315334 0.000000 7.470088 5.759093 4.767767 6.488720 3.904801 2.466673 4.853150 4.324359 6.722022 5.558410 7.024890 8.234294 8.432883 2.819515 1.414738 9.639080 9.319172 10.425239 10.540009 2.437529 0.000000 8.061739 5.534794 5.126813 6.993245 4.412608 2.858702 5.149688 5.221540 6.761192 5.596829 7.279948 8.458160 8.850486 2.453523 2.451104 10.068659 9.386174 10.537825 10.817267 1.414810 1.411646 0.000000 3.047339 8.577228 7.208531 4.479329 8.410183 9.031582 9.582678 8.131533 6.298767 7.392743 4.809237 3.882814 2.560486 9.689663 9.273488 1.512601 4.428903 3.911648 2.578246 10.495710 10.117397 10.704092 0.000000 5.705414 8.021260 8.101713 6.133551 9.603449 10.164822 10.340875 10.105466 5.834953 7.375583 5.189238 3.835907 4.310178 10.160721 10.956063 3.876929 2.550811 1.519083 2.550238 10.929874 11.677417 11.670776 5.124807 0.000000 3.230812 3.237301 1.035913 1.859320 2.167178 3.099521 3.365277 2.460353 2.579684 2.051149 2.496035 3.880216 4.158094 3.910528 3.858181 5.542263 5.145265 6.306239 6.438766 5.101125 5.066327 5.597511 6.275999 7.678301 0.000000 6.407531 3.316819 2.757897 5.051992 2.193533 3.513365 1.105317 2.717395 4.506867 3.243658 5.272840 6.670531 7.220655 4.109701 4.593714 8.599575 7.670534 8.969850 9.347425 5.468616 5.844926 6.218582 9.389729 10.157600 3.454837 0.000000 6.947913 2.379585 2.814007 5.488401 2.211052 2.819333 1.099231 3.491184 4.374344 2.878823 5.456537 6.866571 7.620159 2.802944 4.130914 9.030688 7.725017 9.102225 9.648492 4.093014 5.098622 5.091335 9.963433 10.187412 3.808102 1.784982 0.000000 7.403220 4.015884 3.465919 6.050377 2.180756 2.782995 1.104545 2.758363 5.618693 4.133999 6.390342 7.840354 8.332260 3.371040 3.630453 9.727626 8.889827 10.203439 10.544665 4.502476 4.702863 5.073935 10.441468 11.419158 4.227061 1.795848 1.795542 0.000000 5.040555 4.609827 2.647738 3.991579 2.180888 3.526456 2.715606 1.103958 4.764733 3.846506 4.813966 6.125619 6.190294 4.735743 4.008468 7.474360 7.405455 8.510557 8.510432 5.976330 5.422637 6.272109 7.923511 9.899950 2.583427 2.450149 3.722311 3.081304 0.000000 4.571687 4.935241 2.673432 3.673197 2.217452 2.867156 3.501386 1.105692 4.895953 4.040576 4.702235 5.954063 5.841194 4.232687 2.846318 7.078158 7.310364 8.338842 8.209389 5.223297 4.184391 5.214283 7.399464 9.784710 2.330064 3.739548 4.379107 3.789625 1.787884 0.000000 6.226604 5.201601 3.402181 5.182421 2.195561 2.842033 2.767970 1.103058 5.860961 4.667134 6.025879 7.386918 7.441040 4.178260 2.861832 8.727401 8.677342 9.809378 9.801624 5.172470 4.185492 5.185297 9.106940 11.205699 3.545635 3.070821 3.798540 2.552748 1.786761 1.792060 0.000000 4.336651 2.583501 3.241210 3.270695 4.607465 5.030311 5.187668 5.641790 1.106264 2.131365 2.137387 2.870056 4.118039 4.805303 6.123339 5.317999 3.219836 4.602015 5.451364 5.736238 6.882659 6.720573 6.644308 5.527000 3.414213 5.307036 4.842523 6.241993 5.718401 5.674031 6.639263 0.000000 4.282909 2.684446 3.147468 3.169687 4.514341 5.429371 4.787938 5.341760 1.108537 2.136519 2.139596 2.979380 4.156540 5.469570 6.613539 5.387196 3.435421 4.801829 5.589587 6.655059 7.627824 7.653442 6.672668 5.767774 3.299710 4.539260 4.571591 5.892261 5.084560 5.555392 6.357133 1.758570 0.000000 6.839939 2.273575 3.021062 5.442904 2.756780 2.179470 2.893136 4.269718 4.213506 2.846056 5.280238 6.583351 7.387895 1.095062 3.430405 8.750614 7.344449 8.693255 9.285586 2.174346 3.914478 3.443122 9.731551 9.717258 3.940120 3.814579 2.271355 3.402277 4.905511 4.730878 4.668989 4.225176 4.813403 0.000000 6.275119 5.539712 3.818332 5.353125 2.825256 2.186113 3.981922 2.511369 6.127210 5.003241 6.189618 7.455141 7.452676 3.437742 1.094306 8.673331 8.720706 9.792057 9.742220 3.908619 2.162619 3.430952 9.006559 11.176438 3.875305 4.712644 4.655254 3.855759 3.591956 2.242473 2.315072 6.618928 6.937702 4.347830 0.000000 4.504355 5.265521 5.621512 4.267887 7.111318 7.695373 7.717080 7.826681 3.197240 4.717549 3.011962 2.194443 3.451901 7.602931 8.654995 4.011423 1.095013 2.181451 3.457331 8.471514 9.431690 9.354231 5.523903 2.774834 5.410289 7.586333 7.473392 8.806937 7.671143 7.686715 8.908341 2.834152 3.119093 7.059188 8.986001 0.000000 4.643658 8.889508 8.217283 5.673056 9.634772 10.230921 10.626872 9.743106 6.497777 7.925337 5.296478 3.886301 3.373138 10.558923 10.741885 2.156936 3.439359 2.179986 1.097668 11.337974 11.513162 11.801373 2.779386 2.722236 7.497344 10.420779 10.745416 11.624505 9.518697 9.188674 10.811188 6.509192 6.652791 10.361456 10.717575 4.349391 0.000000 8.446063 4.589094 5.161019 7.221844 4.745402 3.451894 5.082730 6.021236 6.219851 5.091214 7.109335 8.249679 8.967465 2.171092 3.910687 10.221999 8.923316 10.165778 10.726337 1.096147 3.433495 2.180509 11.123710 11.106267 5.879396 6.126187 4.565457 5.221695 6.897946 6.244690 6.183326 5.940817 6.975303 2.495209 5.004762 8.641600 11.739092 0.000000 7.981413 6.816984 5.654756 7.141034 4.778589 3.453740 5.766958 4.924909 7.635163 6.536316 7.795338 8.946907 9.006515 3.915770 2.176467 10.141196 10.072591 11.105703 11.109258 3.434685 1.096295 2.178660 10.480608 12.388924 5.824702 6.714973 6.107309 5.525301 6.025541 4.643397 4.663550 7.815390 8.567943 5.010739 2.479119 10.262691 12.039696 4.345088 0.000000 8.947570 6.475297 6.187609 7.943201 5.508606 3.954732 6.206482 6.285047 7.694679 6.592551 8.200196 9.310136 9.693062 3.447420 3.446150 10.858479 10.181271 11.292028 11.573217 2.184926 2.181651 1.096032 11.471378 12.376260 6.633416 7.286602 6.094401 6.080589 7.347762 6.228957 6.199384 7.558024 8.606482 4.348760 4.334607 10.133827 12.525963 2.518258 2.515863 0.000000 3.047585 8.621909 7.113468 4.475589 8.216976 8.685927 9.505669 7.895724 6.467087 7.419563 4.976820 4.234494 2.887707 9.374569 8.778490 2.171878 4.931300 4.552267 3.304960 10.076845 9.529298 10.157171 1.105639 5.801840 6.154187 9.421126 9.919495 10.304371 7.818912 7.058971 8.820820 6.777201 7.002868 9.531361 8.485046 6.005740 3.547943 10.736287 9.805244 10.870002 0.000000 4.126719 9.529543 8.263780 5.532759 9.492851 10.096306 10.650945 9.233321 7.201710 8.376478 5.744410 4.666235 3.468238 10.711214 10.335901 2.168913 4.943150 4.128826 2.695407 11.485024 11.140373 11.695565 1.102490 5.086152 7.349715 10.444031 11.002569 11.525188 9.012710 8.499670 10.208712 7.469088 7.521174 10.731304 10.080282 6.019619 2.437683 12.075936 11.486440 12.430240 1.789733 0.000000 3.039477 8.680695 7.159011 4.467738 8.286216 9.048085 9.399886 7.844305 6.459665 7.460547 4.972389 4.232228 2.883374 9.827651 9.282050 2.171831 4.932787 4.556142 3.309379 10.725032 10.232111 10.921444 1.105602 5.806737 6.192343 9.110764 9.872372 10.221628 7.521343 7.140780 8.785797 6.970614 6.747945 9.877566 8.914629 6.007516 3.555288 11.420600 10.583767 11.746456 1.773708 1.789973 0.000000 6.186374 7.621102 8.019134 6.367946 9.514269 10.048371 10.134948 10.167080 5.617978 7.135016 5.258072 4.069985 4.850969 9.909111 10.940175 4.687931 2.658375 2.180524 3.476306 10.665904 11.634457 11.511919 6.042800 1.103092 7.731857 9.972044 9.870323 11.226739 9.979951 9.944745 11.259348 5.179188 5.464798 9.370737 11.254402 2.421220 3.796769 10.749869 12.412556 12.205623 6.675702 6.106486 6.689801 0.000000 6.197025 8.729745 8.762927 6.713835 10.265858 10.942982 10.944175 10.683600 6.514316 8.066100 5.831603 4.469950 4.809868 11.004700 11.751342 4.223837 3.272608 2.179930 2.880028 11.844434 12.545754 12.595355 5.327445 1.106298 8.308947 10.662822 10.829106 12.027191 10.378555 10.383734 11.786509 6.326858 6.311163 10.538338 11.914181 3.525178 2.798414 12.051348 13.256455 13.338414 6.150367 5.156356 5.888072 1.783619 0.000000 6.200205 8.712020 8.752347 6.731592 10.236155 10.671848 11.066860 10.740018 6.555974 8.062436 5.857545 4.488958 4.810986 10.634397 11.378357 4.204857 3.297465 2.180240 2.852527 11.292612 12.000164 11.964707 5.295965 1.105997 8.300792 10.960235 10.908772 12.128314 10.614340 10.340954 11.831175 6.152771 6.620951 10.251696 11.612205 3.565177 2.746344 11.440525 12.660262 12.599002 5.858183 5.114287 6.121218 1.783779 1.779476 0.000000 0.4618052 0.1022927 0.0979037 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= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14553 LenP2D= 44848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.88D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1033.42503613507 -1033.01478213915 0.410253995914 -1033.54751614002 -0.532734000869 -1033.80056335107 -0.253047211046 -1033.84688583141 -0.046322480343 -1033.89023776088 -0.043351929465 -1033.89154608215 -0.001308321271 -1033.89233785583 -0.000791773684 -1033.89241103796 -0.000073182134 -1033.89241979060 -0.000008752638 -1033.89252113586 -0.000101345257 -1033.89252153697 -0.000000401116 -1033.89252170202 -0.000000165048 -1033.89252196881 -0.000000266788 -1033.89252199261 -0.000000023797 -1033.89252199526 -0.000000002652 -1033.89252199552 -0.000000000263 -1033.89252199552 0.000000000004 -1033.89252199551 0.000000000003 -1033.89252200 19 1.029812602917e+03 -6.566005208039e+03 2.422772445474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85628328e-02 1.31482139e+00 8.05337025e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022676281 0.021851423 0.009229037 0.041259168 0.011089777 -0.052929466 0.002078420 -0.003360347 -0.001865664 0.023137128 -0.049460029 -0.004858228 -0.004270253 -0.004611236 0.002519937 0.002656389 -0.007634973 0.004534980 0.006446390 -0.003055006 -0.012261729 0.002294922 -0.000457578 0.001349602 -0.003385000 -0.019719955 -0.012091088 -0.033296164 -0.009989519 0.047827818 -0.007447776 0.023664394 0.003359443 -0.005735495 -0.017452981 0.004631809 0.001981374 0.012926706 -0.003338569 0.005790562 -0.006960494 -0.012685474 -0.002063229 0.000568577 0.007605155 -0.001063689 -0.013281430 0.002747983 0.005658502 -0.003149532 -0.003610321 -0.001669992 0.008220819 0.000798938 0.006492877 0.003754933 -0.004120766 0.001602704 0.002149479 -0.008155293 -0.002613874 0.006180464 0.007223420 -0.000039928 0.010456224 -0.002657352 -0.013626689 -0.003971698 0.008069093 0.007911659 0.010752542 -0.003834347 -0.003168759 -0.001560442 -0.000430204 -0.001325142 -0.006058448 0.004148808 -0.000046619 0.000249886 0.003737314 0.003288857 0.004492814 0.004771406 -0.000124136 -0.005250865 -0.002100066 -0.006409968 0.001790483 0.002125737 0.003070045 0.003080097 0.000490142 0.004472200 0.003369916 0.008221769 -0.002541768 0.005738335 0.001684013 -0.000381066 0.002877228 0.002212070 0.000353997 -0.000709187 0.003337920 0.002359381 0.002314145 -0.001488334 -0.002152310 0.003592141 0.001093285 0.000866283 0.001115959 -0.004593752 -0.001236930 0.003753199 0.003504335 -0.000365703 0.005578957 -0.001325178 0.000519604 -0.001303528 -0.000088316 -0.000228055 0.003310515 0.002442562 -0.002917582 0.001765011 -0.001855032 0.000561058 -0.000737305 -0.000626920 -0.000347890 0.001325573 -0.004905087 -0.003667221 0.002754953 0.002154607 0.052929466 0.010874848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.91229088599 -1033.91229156903 -0.000000683040 -1033.91226804135 0.000023527675 -1033.91226855970 -0.000000518349 -1033.91226828026 0.000000279444 -1033.91226873355 -0.000000453292 -1033.91226874742 -0.000000013869 -1033.91226874787 -0.000000000448 -1033.91226874802 -0.000000000154 -1033.91226874805 -0.000000000025 -1033.91226875 10 1.028733797993e+03 -6.259264985580e+03 2.270254763112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850640 -18.720666 -14.068187 -14.010716 -9.997297 -9.975855 -9.970921 -9.953547 -9.942770 -9.937272 -9.934779 -9.929587 -9.927562 -9.924816 -9.907488 -9.905436 -9.904315 -9.896231 -9.895401 -9.894626 -9.893425 -9.887144 -9.885657 -9.872295 -1.040710 -0.933612 -0.840546 -0.822626 -0.806063 -0.764913 -0.728953 -0.721753 -0.718439 -0.684187 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-0.24009 1.17424 0.81428 0.72497 0.69868 0.89637 0.88144 0.93444 0.19141 0.17687 0.20970 1.17423 0.81423 0.72313 0.72812 0.91795 0.91527 0.88160 0.23252 0.23339 0.16866 1.17420 0.81408 0.72244 0.69479 0.85092 0.94598 0.90970 0.05863 0.20837 0.22300 1.17454 0.81409 0.78558 0.26468 0.88103 0.74371 0.85506 0.03006 0.15535 0.06942 1.17440 0.81378 0.76786 0.38066 0.92568 0.78097 0.85906 -0.05234 0.20802 -0.03132 1.17426 0.81382 0.75128 0.43368 0.88707 0.83218 0.92999 -0.06488 0.22129 -0.08500 1.17437 0.81369 0.76811 0.40948 0.92310 0.83669 0.80379 -0.06203 0.18848 0.09391 1.17438 0.81398 0.75328 0.56575 0.79055 0.87829 0.94717 0.15883 0.08421 0.19919 1.17438 0.81402 0.74992 0.56830 0.81113 0.88025 0.92487 0.22012 0.09861 0.17550 1.17436 0.81396 0.75383 0.39227 0.88662 0.78414 0.92160 -0.15651 0.18301 -0.10354 1.17435 0.81396 0.74685 0.58549 0.91563 0.78538 0.92084 0.18024 0.23860 0.20554 1.17442 0.81401 0.75699 0.38509 0.90391 0.76854 0.89960 -0.21815 0.18399 -0.15354 1.17440 0.81396 0.74978 0.58813 0.92582 0.77751 0.90376 0.23715 0.24908 0.10581 1.17441 0.81410 0.75333 0.53957 0.80380 0.87947 0.92191 0.21234 0.10464 0.07247 1.17441 0.81412 0.75345 0.52981 0.80226 0.87529 0.92799 0.16949 0.08605 0.11134 1.17442 0.81416 0.75496 0.53389 0.80632 0.88816 0.90859 0.21054 0.17051 -0.02183 1.17417 0.81432 0.72319 0.72932 0.91255 0.93498 0.89023 0.20759 0.23181 0.16517 1.17418 0.81431 0.72220 0.74037 0.92645 0.92494 0.88276 0.23383 0.22383 0.17875 0.47548 0.12876 0.51046 0.28197 0.50765 0.22259 0.51032 0.27132 0.51017 0.25304 0.51117 0.26479 0.51051 0.26251 0.50300 0.23099 0.50202 0.22834 0.50951 0.19971 0.51954 0.23874 0.51455 0.22803 0.51486 0.24421 0.51666 0.25879 0.51679 0.26274 0.51640 0.25820 0.50584 0.24942 0.51037 0.26654 0.50595 0.25020 0.51121 0.26097 0.50760 0.25865 0.50784 0.25915 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.199289 -0.307108 -0.433611 -0.155163 0.138362 0.476050 -0.702401 -0.789102 -0.602102 0.226487 0.173230 0.106316 0.050403 -0.365635 -0.417105 0.350248 -0.566882 0.485146 -0.525401 -0.276042 -0.244216 -0.239709 -0.783324 -0.821618 0.395761 0.207569 0.269764 0.218366 0.236788 0.224041 0.226976 0.266011 0.269650 0.290782 0.241723 0.257424 0.240934 0.224552 0.220468 0.225401 0.244742 0.223090 0.243850 0.227817 0.233747 0.233010 0.00000 -2.13019354e+00 2.15322101e-01 -1.33117065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4144 0.5473 -0.3383 5.4525 -129.5177 -139.6267 -132.8115 -1.6769 13.5531 -3.2233 4.4676 -5.6414 1.1738 -1.6769 13.5531 -3.2233 -287.4646 -87.3259 -72.7110 -11.1288 21.4174 -31.1028 -61.4658 -14.3103 -17.2406 2.2447 -10853.3183 -1376.1629 -2803.7075 -59.9175 -1539.4925 32.8486 -13.3260 -1381.9494 -26.1952 -1992.1727 -2267.5496 -701.1513 -51.4834 -486.7599 -6.7849 0 -1033.9122687 8.133E-9 2.263E-5 3.3215485,-4.1942306,0.8726821,-1.2467145,10.0764205,-2.396442 C01 [X(C20H22N2O2)] -2.1301935 0.2153221 -0.1331171 @ 0.000016696 -0.000021246 0.000005988 -0.000061693 0.000000479 0.000079444 0.000001576 0.000038977 -0.000049218 -0.000007095 0.000039831 0.000008727 -0.000021538 -0.000043066 0.000024068 0.000027044 0.000029750 0.000006949 0.000014331 -0.000007393 0.000020236 0.000036326 -0.000004071 0.000005737 0.000045640 0.000029991 -0.000021082 0.000030027 -0.000047061 -0.000016434 0.000009328 -0.000115682 0.000013098 0.000022091 0.000018055 -0.000037785 -0.000058769 0.000064119 0.000019538 -0.000006625 0.000018610 -0.000032727 -0.000015356 -0.000001773 -0.000028555 0.000042982 -0.000021547 0.000001101 -0.000007002 -0.000028975 -0.000002707 -0.000006164 -0.000024166 -0.000002624 -0.000019913 -0.000017909 -0.000019401 -0.000006558 0.000007870 0.000019704 0.000003763 -0.000012879 0.000020367 0.000001595 -0.000004489 -0.000013949 0.000001332 -0.000017461 -0.000018602 0.000015155 0.000019577 0.000008161 0.000011171 -0.000010397 -0.000002165 0.000004818 0.000010001 0.000002434 -0.000011644 -0.000002719 0.000004010 -0.000003454 0.000015447 -0.000004651 -0.000006384 0.000004452 0.000001956 0.000005222 0.000002532 0.000007762 -0.000013872 0.000002260 -0.000002994 -0.000007450 0.000015737 -0.000019668 -0.000029609 0.000040615 -0.000008831 0.000002309 0.000001899 0.000013225 -0.000009476 -0.000011062 0.000006258 0.000008884 0.000024753 -0.000001734 0.000008343 -0.000000310 0.000001315 0.000002464 -0.000005365 -0.000002514 0.000001721 0.000002498 -0.000001503 -0.000004108 -0.000002175 0.000010078 -0.000004091 -0.000002488 0.000013763 0.000000117 -0.000001729 0.000005149 -0.000001929 0.000019013 -0.000000128 -0.000007823 -0.000011066 -0.000000269 -0.000000524 0.000002539 -0.000000345 -0.000001860 0.000006023 -0.000011182 300.2261999999998 AuxInfo=1/0/N:24,23,7,8,22,20,21,14,15,19,17,9,18,16,6,12,11,10,13,5,3,4,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:46OO1NN2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;;s2s3s9;s4s9;s11;s1s12;s6;s6;s13;s12;s17;s16s18;s14;s15;s20s21;s16;s18;s3;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000180906 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,7,8,22,20,21,14,15,19,17,9,18,16,6,12,11,10,13,5,3,4,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:46OO1NN2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;;s2s3s9;s4s9;s11;s1s12;s6;s6;s13;s12;s17;s16s18;s14;s15;s20s21;s16;s18;s3;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16673.inp" -scrdir="/scratch/" chk=000180906-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180906 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000281 0.000048 0.086766 0.025574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.3641280853 284 664 284 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,7,8,22,20,21,14,15,19,17,9,18,16,6,12,11,10,13,5,3,4,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:46OO1NN2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;;s2s3s9;s4s9;s11;s1s12;s6;s6;s13;s12;s17;s16s18;s14;s15;s20s21;s16;s18;s3;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.767349 0.000000 4.178381 2.356312 0.000000 1.474063 4.333751 2.736739 0.000000 5.371220 3.047669 1.505662 4.026306 0.000000 6.085971 3.532497 2.508697 4.820020 1.554157 0.000000 6.542651 3.017890 2.520053 5.140303 1.553895 2.551702 0.000000 5.194628 4.446872 2.419080 4.096660 1.549732 2.579679 2.513909 0.000000 3.730482 2.412133 2.496395 2.505930 3.952946 4.673473 4.537858 4.823889 0.000000 4.519964 1.274293 1.370541 3.071047 2.584869 3.313858 3.072201 3.739280 1.551958 0.000000 2.272282 3.793089 2.986776 1.347273 4.471233 5.213105 5.366254 4.928550 1.508659 2.678275 0.000000 2.309922 5.039754 4.436152 2.311457 5.913401 6.587996 6.810360 6.287598 2.641225 4.041436 1.452838 0.000000 1.407992 6.064346 4.956538 2.311334 6.317366 6.995099 7.380226 6.370989 3.745276 4.923793 2.276180 1.414302 0.000000 6.804026 3.150290 3.138687 5.484628 2.574691 1.423075 3.078679 3.903756 4.731717 3.377783 5.555571 6.869641 7.497923 0.000000 6.476051 4.913108 3.578449 5.419072 2.603368 1.418107 3.690439 2.911695 5.773126 4.559477 6.044183 7.337403 7.518576 2.436788 0.000000 2.512502 7.423961 6.364074 3.687955 7.705452 8.344496 8.784744 7.678854 5.064272 6.314153 3.646620 2.497780 1.412310 8.842154 8.784394 0.000000 3.644333 5.657768 5.553285 3.709827 7.055669 7.672697 7.821192 7.578899 3.352640 4.885805 2.651922 1.418075 2.452399 7.757390 8.504987 2.916410 0.000000 4.186440 7.062797 6.824368 4.676386 8.314740 8.914227 9.147943 8.710272 4.736870 6.255740 3.852019 2.427375 2.792019 9.049530 9.644120 2.511515 1.409865 0.000000 3.719866 7.800666 7.134608 4.634674 8.564566 9.177858 9.540474 8.723298 5.406067 6.828221 4.201358 2.788838 2.371892 9.499539 9.737978 1.412136 2.457795 1.434644 0.000000 7.751350 4.348040 4.441798 6.538486 3.880976 2.464467 4.401785 5.042030 5.846491 4.632948 6.603874 7.815228 8.409568 1.410877 2.814579 9.687014 8.637234 9.872880 10.315333 0.000000 7.470088 5.759093 4.767767 6.488720 3.904801 2.466674 4.853151 4.324358 6.722022 5.558410 7.024890 8.234294 8.432883 2.819515 1.414737 9.639079 9.319173 10.425239 10.540009 2.437529 0.000000 8.061740 5.534794 5.126813 6.993245 4.412608 2.858702 5.149689 5.221540 6.761191 5.596830 7.279948 8.458160 8.850486 2.453523 2.451104 10.068658 9.386174 10.537825 10.817267 1.414810 1.411647 0.000000 3.047339 8.577229 7.208531 4.479329 8.410184 9.031583 9.582678 8.131533 6.298768 7.392743 4.809237 3.882815 2.560486 9.689663 9.273488 1.512602 4.428903 3.911649 2.578247 10.495710 10.117397 10.704093 0.000000 5.705414 8.021261 8.101713 6.133550 9.603449 10.164822 10.340875 10.105466 5.834953 7.375583 5.189238 3.835908 4.310178 10.160721 10.956062 3.876929 2.550811 1.519082 2.550238 10.929874 11.677417 11.670776 5.124807 0.000000 3.230812 3.237301 1.035913 1.859320 2.167179 3.099521 3.365277 2.460354 2.579683 2.051148 2.496035 3.880215 4.158093 3.910528 3.858181 5.542263 5.145265 6.306239 6.438765 5.101125 5.066327 5.597511 6.275999 7.678301 0.000000 6.407531 3.316819 2.757897 5.051992 2.193533 3.513365 1.105316 2.717395 4.506866 3.243658 5.272840 6.670531 7.220654 4.109700 4.593714 8.599575 7.670534 8.969851 9.347424 5.468616 5.844927 6.218583 9.389729 10.157600 3.454837 0.000000 6.947913 2.379585 2.814007 5.488401 2.211052 2.819333 1.099231 3.491184 4.374344 2.878823 5.456537 6.866571 7.620159 2.802944 4.130914 9.030688 7.725018 9.102226 9.648492 4.093014 5.098622 5.091335 9.963433 10.187413 3.808102 1.784981 0.000000 7.403221 4.015885 3.465920 6.050378 2.180756 2.782995 1.104546 2.758363 5.618694 4.134000 6.390342 7.840354 8.332260 3.371040 3.630453 9.727626 8.889828 10.203440 10.544665 4.502476 4.702863 5.073935 10.441469 11.419159 4.227062 1.795849 1.795542 0.000000 5.040555 4.609827 2.647738 3.991579 2.180888 3.526455 2.715605 1.103958 4.764732 3.846505 4.813965 6.125619 6.190293 4.735743 4.008468 7.474360 7.405455 8.510557 8.510431 5.976329 5.422637 6.272109 7.923511 9.899950 2.583427 2.450150 3.722311 3.081304 0.000000 4.571687 4.935241 2.673433 3.673197 2.217452 2.867156 3.501386 1.105692 4.895952 4.040576 4.702235 5.954062 5.841194 4.232687 2.846318 7.078158 7.310364 8.338843 8.209388 5.223297 4.184391 5.214283 7.399464 9.784709 2.330064 3.739548 4.379107 3.789626 1.787884 0.000000 6.226604 5.201600 3.402181 5.182421 2.195561 2.842032 2.767969 1.103057 5.860960 4.667134 6.025878 7.386917 7.441039 4.178259 2.861831 8.727400 8.677341 9.809378 9.801623 5.172469 4.185492 5.185297 9.106939 11.205699 3.545634 3.070821 3.798540 2.552748 1.786761 1.792060 0.000000 4.336652 2.583501 3.241210 3.270695 4.607466 5.030311 5.187669 5.641791 1.106265 2.131365 2.137387 2.870056 4.118038 4.805304 6.123339 5.317998 3.219836 4.602015 5.451363 5.736239 6.882659 6.720574 6.644308 5.526999 3.414212 5.307036 4.842523 6.241994 5.718401 5.674031 6.639263 0.000000 4.282909 2.684447 3.147467 3.169686 4.514342 5.429371 4.787938 5.341761 1.108538 2.136518 2.139596 2.979380 4.156539 5.469570 6.613538 5.387195 3.435421 4.801830 5.589586 6.655060 7.627824 7.653442 6.672668 5.767774 3.299709 4.539260 4.571591 5.892262 5.084559 5.555392 6.357133 1.758570 0.000000 6.839939 2.273574 3.021062 5.442903 2.756779 2.179470 2.893137 4.269718 4.213506 2.846056 5.280237 6.583350 7.387894 1.095063 3.430405 8.750613 7.344449 8.693255 9.285585 2.174346 3.914478 3.443123 9.731550 9.717258 3.940119 3.814579 2.271356 3.402278 4.905511 4.730878 4.668988 4.225176 4.813403 0.000000 6.275118 5.539712 3.818333 5.353125 2.825256 2.186114 3.981922 2.511369 6.127209 5.003241 6.189617 7.455141 7.452676 3.437743 1.094306 8.673331 8.720706 9.792058 9.742220 3.908619 2.162620 3.430953 9.006559 11.176438 3.875305 4.712644 4.655255 3.855759 3.591955 2.242472 2.315072 6.618928 6.937702 4.347831 0.000000 4.504355 5.265521 5.621512 4.267886 7.111318 7.695373 7.717079 7.826682 3.197240 4.717549 3.011962 2.194443 3.451901 7.602931 8.654994 4.011423 1.095013 2.181451 3.457331 8.471513 9.431689 9.354230 5.523904 2.774835 5.410289 7.586332 7.473392 8.806938 7.671143 7.686715 8.908340 2.834152 3.119093 7.059187 8.986001 0.000000 4.643658 8.889508 8.217283 5.673056 9.634772 10.230921 10.626872 9.743107 6.497777 7.925337 5.296479 3.886301 3.373138 10.558923 10.741884 2.156936 3.439358 2.179986 1.097668 11.337974 11.513162 11.801373 2.779386 2.722236 7.497343 10.420779 10.745416 11.624506 9.518696 9.188674 10.811187 6.509192 6.652791 10.361456 10.717575 4.349391 0.000000 8.446064 4.589093 5.161019 7.221844 4.745402 3.451894 5.082731 6.021237 6.219850 5.091215 7.109335 8.249679 8.967465 2.171092 3.910687 10.221999 8.923316 10.165778 10.726336 1.096148 3.433496 2.180510 11.123711 11.106267 5.879396 6.126187 4.565457 5.221695 6.897945 6.244690 6.183325 5.940817 6.975303 2.495209 5.004763 8.641600 11.739092 0.000000 7.981412 6.816984 5.654756 7.141034 4.778589 3.453740 5.766959 4.924909 7.635163 6.536316 7.795337 8.946907 9.006515 3.915770 2.176467 10.141196 10.072592 11.105704 11.109257 3.434685 1.096295 2.178661 10.480608 12.388924 5.824703 6.714973 6.107309 5.525301 6.025541 4.643397 4.663550 7.815390 8.567943 5.010739 2.479120 10.262691 12.039696 4.345088 0.000000 8.947571 6.475297 6.187609 7.943202 5.508606 3.954733 6.206483 6.285047 7.694679 6.592551 8.200196 9.310136 9.693062 3.447420 3.446150 10.858479 10.181271 11.292029 11.573217 2.184926 2.181651 1.096031 11.471378 12.376260 6.633417 7.286602 6.094401 6.080589 7.347762 6.228957 6.199383 7.558024 8.606483 4.348760 4.334608 10.133827 12.525964 2.518258 2.515864 0.000000 3.047585 8.621910 7.113468 4.475589 8.216976 8.685927 9.505668 7.895724 6.467087 7.419562 4.976820 4.234494 2.887707 9.374569 8.778489 2.171879 4.931300 4.552268 3.304960 10.076845 9.529297 10.157171 1.105638 5.801840 6.154187 9.421126 9.919495 10.304372 7.818911 7.058971 8.820819 6.777200 7.002867 9.531361 8.485046 6.005740 3.547943 10.736287 9.805244 10.870003 0.000000 4.126719 9.529543 8.263780 5.532758 9.492851 10.096306 10.650945 9.233321 7.201710 8.376477 5.744411 4.666234 3.468238 10.711214 10.335901 2.168914 4.943150 4.128826 2.695407 11.485024 11.140373 11.695565 1.102490 5.086152 7.349715 10.444031 11.002569 11.525188 9.012710 8.499670 10.208711 7.469088 7.521174 10.731303 10.080282 6.019620 2.437683 12.075936 11.486439 12.430240 1.789732 0.000000 3.039478 8.680696 7.159011 4.467738 8.286216 9.048086 9.399886 7.844305 6.459665 7.460547 4.972390 4.232228 2.883374 9.827651 9.282050 2.171832 4.932788 4.556143 3.309379 10.725032 10.232111 10.921444 1.105602 5.806737 6.192343 9.110765 9.872372 10.221629 7.521342 7.140780 8.785797 6.970615 6.747945 9.877566 8.914629 6.007517 3.555289 11.420601 10.583767 11.746457 1.773708 1.789973 0.000000 6.186374 7.621103 8.019135 6.367946 9.514270 10.048372 10.134948 10.167080 5.617979 7.135016 5.258072 4.069985 4.850969 9.909112 10.940174 4.687930 2.658375 2.180523 3.476306 10.665904 11.634457 11.511919 6.042800 1.103092 7.731857 9.972044 9.870324 11.226740 9.979951 9.944745 11.259347 5.179188 5.464798 9.370737 11.254403 2.421221 3.796768 10.749869 12.412556 12.205623 6.675702 6.106486 6.689801 0.000000 6.197025 8.729746 8.762927 6.713834 10.265859 10.942983 10.944175 10.683600 6.514317 8.066100 5.831604 4.469950 4.809868 11.004701 11.751342 4.223837 3.272608 2.179930 2.880028 11.844435 12.545754 12.595356 5.327445 1.106299 8.308946 10.662822 10.829107 12.027192 10.378555 10.383734 11.786508 6.326859 6.311163 10.538338 11.914181 3.525178 2.798413 12.051348 13.256456 13.338415 6.150367 5.156356 5.888072 1.783619 0.000000 6.200205 8.712020 8.752347 6.731592 10.236156 10.671849 11.066860 10.740018 6.555975 8.062436 5.857546 4.488959 4.810986 10.634397 11.378357 4.204858 3.297465 2.180240 2.852527 11.292613 12.000164 11.964707 5.295966 1.105997 8.300792 10.960235 10.908773 12.128315 10.614340 10.340954 11.831174 6.152771 6.620951 10.251696 11.612205 3.565178 2.746344 11.440525 12.660262 12.599003 5.858183 5.114288 6.121219 1.783778 1.779477 0.000000 C20H22N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,7,8,22,20,21,14,15,19,17,9,18,16,6,12,11,10,13,5,3,4,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:46OO1NN2CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;;s2s3s9;s4s9;s11;s1s12;s6;s6;s13;s12;s17;s16s18;s14;s15;s20s21;s16;s18;s3;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4618052 0.1022927 0.0979037 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= 17766 NPrTT= 90670 LenC2= 14553 LenP2D= 44848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.88D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1033.45940337739 -1032.87893129291 0.580472084474 -1033.54561740548 -0.666686112565 -1033.76021701375 -0.214599608268 -1033.82181152031 -0.061594506565 -1033.90814017820 -0.086328657889 -1033.91068747987 -0.002547301669 -1033.91223258498 -0.001545105108 -1033.91236133807 -0.000128753091 -1033.91238719670 -0.000025858633 -1033.91239193609 -0.000004739389 -1033.91229106175 0.000100874341 -1033.91229075239 0.000000309356 -1033.91229140850 -0.000000656109 -1033.91229153503 -0.000000126531 -1033.91229157211 -0.000000037079 -1033.91229157401 -0.000000001892 -1033.91229157416 -0.000000000159 -1033.91229157415 0.000000000017 -1033.91229157417 -0.000000000024 -1033.91229157 20 1.028733545732e+03 -6.259264305382e+03 2.270254339990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518711. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.33D+02 1.20D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.48D+02 3.40D+00. 138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.39D-01 8.51D-02. 138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.65D-04 1.31D-03. 91 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.02D-08 1.61D-05. 9 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.53D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.67D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.343 -7.203 240.388 -2.204 -7.167 175.611 452.958 -19.672 535.910 -0.193 -27.794 301.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4974.500S 2017-09-20T09:26:45.000+02:00 -18.85064 -18.72066 -14.06818 -14.01072 -9.99729 -9.97587 -9.97091 -9.95355 -9.94279 -9.93728 -9.93479 -9.92959 -9.92757 -9.92483 -9.90749 -9.90544 -9.90432 -9.89624 -9.89540 -9.89463 -9.89343 -9.88715 -9.88566 -9.87229 -1.04071 -0.93361 -0.84055 -0.82263 -0.80607 -0.76492 -0.72896 -0.72176 -0.71844 -0.68419 -0.66242 -0.65346 -0.64284 -0.63839 -0.61738 -0.58506 -0.56298 -0.55146 -0.53696 -0.52961 -0.52115 -0.49476 -0.47811 -0.46630 -0.45432 -0.43691 -0.43311 -0.42814 -0.40720 -0.40620 -0.39602 -0.39292 -0.39072 -0.38462 -0.38415 -0.38283 -0.37702 -0.36762 -0.36256 -0.35830 -0.34855 -0.34212 -0.33850 -0.33534 -0.33230 -0.32960 -0.32553 -0.31799 -0.31444 -0.30968 -0.30773 -0.30422 -0.28907 -0.27915 -0.27698 -0.27188 -0.23764 -0.22103 -0.21601 -0.21321 -0.20218 -0.19305 -0.08760 -0.04413 -0.03090 -0.02562 -0.01555 -0.01153 -0.00949 0.06739 0.07591 0.08682 0.08854 0.09206 0.09410 0.09936 0.10221 0.11703 0.11834 0.12304 0.12991 0.13453 0.13522 0.14164 0.14667 0.14709 0.14954 0.15055 0.15812 0.15868 0.16415 0.16557 0.16861 0.17464 0.17984 0.18502 0.19219 0.19906 0.20516 0.20745 0.21151 0.21226 0.21841 0.22906 0.23047 0.23502 0.23953 0.24488 0.24711 0.25212 0.25551 0.26135 0.27053 0.27301 0.27497 0.27563 0.28555 0.28666 0.29058 0.29729 0.30565 0.30963 0.31277 0.33143 0.33732 0.34111 0.34565 0.34651 0.35083 0.35244 0.35877 0.36162 0.36439 0.37428 0.38006 0.38515 0.38987 0.39311 0.39571 0.40214 0.40282 0.40895 0.41455 0.41864 0.42829 0.43090 0.43517 0.44269 0.44566 0.44745 0.45694 0.46350 0.46878 0.47712 0.47866 0.48993 0.50052 0.50468 0.51221 0.51347 0.52302 0.53476 0.55796 0.56968 0.58265 0.58964 0.59453 0.61112 0.61910 0.62281 0.63802 0.63921 0.65247 0.65924 0.67180 0.67913 0.69039 0.71425 0.73518 0.74757 0.75735 0.77022 0.78216 0.81020 0.81602 0.83663 0.84154 0.85200 0.87933 0.88487 0.90065 0.90573 0.91533 0.93639 0.94377 0.95152 0.96771 0.97362 0.98187 0.99179 1.01095 1.02271 1.04078 1.04452 1.04947 1.06563 1.06843 1.07542 1.08226 1.09152 1.10210 1.11049 1.11432 1.12697 1.13947 1.15240 1.17561 1.18455 1.18629 1.20746 1.22445 1.24576 1.26804 1.28506 1.29234 1.29834 1.36211 1.36973 1.38279 1.40764 1.45698 1.48041 1.52010 1.54194 1.77966 1.81393 22.28145 22.34663 22.47577 22.51413 22.53946 22.55772 22.56967 22.60786 22.61409 22.62221 22.62408 22.63689 22.65640 22.66378 22.69347 22.69886 22.70906 22.71424 22.79175 22.79632 31.47670 31.54627 41.52806 41.60435 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.199286 -0.307175 -0.433794 -0.155236 0.138767 0.475917 -0.702556 -0.789186 -0.602105 0.226643 0.173388 0.106113 0.050485 -0.365442 -0.417217 0.350126 -0.566829 0.485171 -0.525384 -0.276013 -0.244273 -0.239695 -0.783241 -0.821604 0.395773 0.207570 0.269773 0.218373 0.236787 0.224061 0.226986 0.265992 0.269622 0.290701 0.241736 0.257415 0.240974 0.224538 0.220482 0.225394 0.244740 0.223091 0.243836 0.227819 0.233750 0.233012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.199286 -0.307175 -0.038021 -0.155236 0.138767 0.475917 -0.006840 -0.101352 -0.066491 0.226643 0.173388 0.106113 0.050485 -0.074741 -0.175481 0.350126 -0.309413 0.485171 -0.284410 -0.051475 -0.023790 -0.014301 -0.071574 -0.127023 0.00000 2.06441556e+00 5.47068379e-01 2.00930029e-01 2.90343328e+02 -7.20335573e+00 2.40388445e+02 -2.20366241e+00 -7.16704491e+00 1.75611036e+02 -10.4676 -4.6492 -2.3625 -0.0007 -0.0005 0.0001 6.0874 16.4998 33.4098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.1238 16.2688 33.3967 53.8994 63.9543 74.9218 80.1007 102.9588 112.9024 124.8472 143.0226 151.3878 191.9953 209.2049 216.5902 228.7138 244.7807 280.8919 291.8068 299.8597 315.6425 320.4745 330.6472 355.5189 358.8348 399.9581 405.6511 447.2024 456.3980 498.8199 502.0454 525.9117 534.2032 568.9120 572.5815 586.4657 616.5361 618.4047 639.6829 658.8763 708.1998 717.5044 727.6304 755.9939 772.7515 786.3439 790.6606 839.8884 858.8249 870.1084 881.3271 903.4516 906.0040 932.0307 935.4733 937.7419 939.4645 962.7982 973.7234 982.5499 989.7582 1002.7815 1007.2135 1013.1910 1025.0091 1028.8491 1046.5831 1052.6932 1082.8627 1105.9354 1125.2656 1172.4383 1176.0836 1184.5530 1190.7595 1199.9813 1203.1595 1208.2407 1247.8480 1262.3914 1288.5714 1291.0422 1327.6577 1364.8721 1375.2793 1379.4470 1392.8140 1397.2723 1400.7493 1402.7117 1409.4640 1423.6067 1433.6540 1454.9633 1457.8286 1462.3188 1470.7393 1473.9816 1475.4377 1481.1823 1485.5792 1486.2756 1494.6386 1502.3380 1562.6042 1588.7434 1612.0812 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3.9012 7.2115 5.4500 1.0375 1.0371 1.0362 1.0624 1.0378 1.0954 1.0977 1.0974 1.0993 1.0998 1.0987 1.0997 1.0998 1.0845 1.0912 1.0947 1.0920 1.0931 1.0930 1.0955 1.1001 1.0829 0.0001 0.0007 0.0028 0.0081 0.0108 0.0035 0.0039 0.0359 0.0224 0.0444 0.0461 0.0484 0.0689 0.0766 0.0547 0.0479 0.0935 0.1978 0.1599 0.1840 0.1128 0.1758 0.1298 0.2567 0.3429 0.3155 0.2774 0.6764 0.5350 0.6170 0.5694 0.6060 0.5735 0.7032 0.7887 0.7083 1.2026 1.2361 1.1918 1.4683 0.5011 1.5346 1.4095 1.5048 0.6830 2.3872 0.4143 1.9330 0.5421 0.6237 2.0900 0.6520 1.3239 0.8481 1.3854 0.7746 1.3849 1.9228 1.3560 0.8210 2.4203 0.8243 1.1320 0.9133 0.9819 1.5506 0.9714 1.0200 1.1763 1.4543 2.1158 0.8826 2.4762 2.2579 2.0397 1.6929 0.9900 0.9641 2.8507 1.2866 3.7220 3.0199 1.4180 3.6230 3.8972 1.6117 3.1073 1.3860 1.4830 1.7862 3.5985 1.6562 2.6519 1.3581 2.7718 1.3153 1.3334 1.3586 1.6453 1.3726 2.6237 1.8491 1.4031 3.8680 2.7095 8.1716 8.9290 5.9932 11.1355 8.4489 5.4234 5.4462 5.4426 5.6021 5.4749 5.9752 6.0435 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