Gaussian 09 GINC-KIMIK2025 CBGUSER 000210118 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2221999999998 0 1 AuxInfo=1/0/N:12,24,18,16,17,13,14,19,20,21,22,7,9,8,15,11,6,23,10,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,23.1/rA:47O1ONNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s3s5;s4;s4;s11;s11;s5;s13;s14;s16s17;s15;s15;s19;s20;s2s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14152.inp" -scrdir="/scratch/" chk=000210118.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210118 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 16 16 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 24 24 10 23 24 8 9 10 6 11 12 10 15 35 7 8 25 9 26 27 28 29 30 31 13 14 32 33 34 16 36 17 37 19 20 18 38 18 39 40 21 41 22 42 23 43 23 44 45 46 47 1.2215 1.38 1.4468 1.4954 1.5032 1.4483 1.4887 1.4275 1.4882 1.4078 1.4357 1.0223 1.5477 1.5593 1.1239 1.5379 1.1068 1.1032 1.1057 1.1119 1.111 1.1126 1.4157 1.4142 1.1019 1.1042 1.1049 1.3929 1.0891 1.3944 1.0863 1.4059 1.4124 1.3981 1.0899 1.3979 1.0902 1.0855 1.3982 1.0885 1.3864 1.0978 1.3981 1.0852 1.4119 1.0893 1.0936 1.0935 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 23 8 8 9 6 6 11 10 10 15 4 4 4 7 7 8 6 6 6 9 9 26 3 3 3 6 6 28 3 3 3 7 7 30 1 1 3 4 4 13 4 4 4 32 32 33 11 11 16 11 11 17 5 5 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 2 2 21 2 2 2 45 45 46 2 3 3 3 4 4 4 5 5 5 6 6 6 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 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 24 24 24 24 24 24 24 9 10 10 11 12 12 15 35 35 7 8 25 8 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 3 5 5 13 14 14 32 33 34 33 34 34 16 36 36 17 37 37 19 20 20 18 38 38 18 39 39 17 40 40 21 41 41 22 42 42 23 43 43 23 44 44 21 22 22 45 46 47 46 47 47 117.7066 107.2795 117.2757 114.1984 117.5296 114.8572 116.4908 125.0013 118.5356 115.7058 111.4069 114.0406 107.7557 105.3624 108.9912 109.1898 106.9337 111.5107 110.3496 111.5568 111.2196 105.3393 107.352 113.2434 107.0155 111.8396 110.1889 107.0979 108.0047 106.4244 111.3566 111.6061 112.0024 107.3326 122.3436 123.9234 113.5945 120.1377 121.0681 118.5946 113.6507 109.0028 110.9615 108.7095 107.5893 106.6724 120.3637 120.2095 119.415 120.1264 121.013 118.8564 117.1704 122.5296 120.2912 120.7766 119.4541 119.7693 120.9856 119.3126 119.7017 119.1508 120.4256 120.4233 120.2239 120.8209 118.9551 119.8106 120.2205 119.9678 118.8102 119.5707 121.6191 119.3094 121.3207 119.3697 125.8397 112.6067 121.5536 110.4083 110.404 101.723 112.0157 110.9142 110.9269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 24 24 23 23 23 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 11 11 11 12 12 12 6 6 12 12 6 6 6 11 11 11 15 15 35 35 10 10 35 35 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 4 4 14 14 4 4 13 13 11 11 36 36 11 11 37 37 5 5 20 20 5 5 19 19 13 13 38 38 14 14 39 39 15 15 41 41 15 15 42 42 19 19 43 43 20 20 44 44 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 45 46 47 6 28 29 6 28 29 7 30 31 7 30 31 1 5 1 5 7 8 25 7 8 25 13 14 13 14 32 33 34 32 33 34 1 3 1 3 19 20 19 20 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 21 41 21 41 22 42 22 42 17 40 17 40 16 40 16 40 23 43 23 43 23 44 23 44 2 22 2 22 2 21 2 21 0.4241 -179.5694 62.0468 -62.3652 179.8344 -23.3898 -147.3332 94.8879 106.6532 -17.2902 -135.0691 19.2967 -100.6677 142.6684 -112.4591 127.5765 10.9125 -127.3376 56.7867 -0.6045 -176.4802 155.6246 -85.2673 36.1161 -61.641 57.4671 178.8504 -27.5294 157.6756 -169.6597 15.5453 -87.0035 151.5847 34.3994 56.1308 -65.281 177.5337 -0.3196 175.4811 -169.8983 5.9023 -176.8014 4.2759 -6.9594 174.1178 117.7088 -4.4881 -121.1962 -6.4503 -128.6471 114.6447 -123.5187 114.2844 -2.4237 -104.158 20.6374 139.6393 18.323 143.1184 -97.8797 135.2565 -99.9481 19.0539 -7.5693 109.0781 -130.5482 114.5986 -128.754 -8.3803 -128.1107 -11.4633 108.9103 -174.5321 4.2101 0.3905 179.1328 174.4384 -4.8106 -0.4351 -179.6841 -0.3419 179.6334 -179.0941 0.8812 0.4344 -179.6927 179.6995 -0.4276 -178.6123 1.345 0.3359 -179.7068 178.5376 -1.8308 -0.3525 179.2791 0.3267 -179.8857 -179.6485 0.139 -0.3738 179.8386 179.7538 -0.0338 -0.0964 179.9502 179.9455 -0.0079 0.1306 179.974 -179.502 0.3415 179.88 -0.1271 -0.1676 179.8253 -179.8963 0.1099 0.2571 -179.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14899 LenP2D= 46019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.20D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00086 0.00328 0.00521 0.00743 0.00853 0.01059 0.01137 0.01235 0.01393 0.01554 0.01695 0.01817 0.01936 0.01953 0.01969 0.01990 0.02018 0.02050 0.02058 0.02079 0.02100 0.02105 0.02113 0.02116 0.02137 0.02144 0.02153 0.02156 0.02257 0.02351 0.02367 0.03255 0.04567 0.04877 0.05040 0.05239 0.05472 0.05622 0.05838 0.06167 0.06992 0.07063 0.07327 0.07544 0.08115 0.08222 0.09632 0.09925 0.10425 0.10585 0.14456 0.15712 0.15834 0.15907 0.15994 0.15998 0.15999 0.16000 0.16004 0.16006 0.16009 0.16025 0.16032 0.16093 0.16142 0.16381 0.16386 0.20458 0.20965 0.21970 0.21989 0.22052 0.22824 0.23118 0.23601 0.23877 0.24149 0.24768 0.25105 0.25109 0.25883 0.27032 0.27514 0.28103 0.30618 0.31061 0.31107 0.32068 0.32277 0.32412 0.32541 0.32764 0.32921 0.33018 0.33197 0.33272 0.33355 0.33441 0.33636 0.33893 0.34088 0.34360 0.34406 0.34757 0.34797 0.34846 0.34888 0.34997 0.35286 0.35372 0.35427 0.36247 0.37301 0.38740 0.39289 0.40187 0.40812 0.40902 0.41343 0.43467 0.43896 0.44228 0.44474 0.44771 0.45355 0.45847 0.46078 0.47004 0.49041 0.49230 0.51100 0.53875 0.58022 0.85329 RFO step: Lambda=-1.60393580D-08. 1 2 3 0.00195964 0.00000167 0.00000000 0.00000111 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.40543 2.66132 2.76310 2.78872 2.80026 2.63448 2.79125 2.66388 2.77699 2.65450 2.69333 1.92956 2.93928 2.96167 2.08750 2.92528 2.08275 2.08691 2.09253 2.10338 2.08687 2.09250 2.70877 2.70472 2.09476 2.09582 2.07487 2.66439 2.06696 2.66261 2.06573 2.67933 2.69009 2.67034 2.07210 2.67177 2.07193 2.06856 2.66770 2.07545 2.65612 2.06213 2.67534 2.06736 2.67644 2.06820 2.09440 2.09434 2.07892 2.04460 1.98134 2.21741 2.08101 2.07755 2.12899 2.07101 2.22845 2.05043 2.00428 2.01643 1.98042 1.86317 1.79424 1.90006 1.90724 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0.00045 0.00051 0.00003 -0.00003 0.00003 -0.00071 -0.00075 -0.00016 -0.00020 -0.00071 -0.00065 -0.00063 -0.00075 -0.00069 -0.00067 0.00036 0.00059 0.00042 0.00064 -0.00069 -0.00067 -0.00076 -0.00073 -0.00071 -0.00080 0.00004 0.00008 -0.00009 -0.00005 0.00018 0.00014 0.00031 0.00027 0.00045 0.00056 0.00058 0.00040 0.00051 0.00053 0.00040 0.00051 0.00053 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00012 -0.00012 -0.00013 -0.00055 -0.00053 -0.00052 -0.00070 -0.00068 -0.00068 -0.00065 -0.00062 -0.00062 0.00010 0.00013 -0.00011 -0.00009 -0.00007 0.00005 0.00015 0.00026 -0.00002 0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00016 -0.00012 0.00001 0.00002 0.00005 0.00006 -0.00001 0.00001 -0.00005 -0.00004 0.00012 0.00003 0.00008 0.00000 -0.00008 0.00000 -0.00013 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00004 0.00001 0.00004 -0.00001 0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00008 -0.00004 -0.00004 0.00010 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00005 0.00018 -0.00026 0.00005 -0.00002 0.00003 0.00000 -0.00019 0.00017 -0.00002 0.00010 -0.00001 -0.00005 0.00012 -0.00022 0.00016 -0.00016 0.00009 0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00009 0.00003 0.00014 -0.00001 -0.00001 -0.00006 -0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00006 -0.00008 0.00002 -0.00015 0.00017 -0.00002 -0.00004 -0.00008 0.00011 -0.00001 -0.00002 0.00003 0.00001 -0.00008 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00008 -0.00007 -0.00008 -0.00096 -0.00102 -0.00105 0.00028 0.00022 0.00019 0.00142 0.00141 0.00148 0.00028 0.00027 0.00035 -0.00096 -0.00108 0.00034 0.00022 -0.00172 -0.00159 -0.00157 -0.00199 -0.00186 -0.00184 0.00098 0.00115 0.00126 0.00143 -0.00184 -0.00181 -0.00204 -0.00210 -0.00207 -0.00231 -0.00037 -0.00025 0.00035 0.00048 0.00050 0.00052 -0.00021 -0.00019 0.00096 0.00122 0.00121 0.00078 0.00104 0.00103 0.00080 0.00106 0.00105 0.00013 0.00015 0.00017 0.00007 0.00009 0.00011 0.00009 0.00011 0.00012 -0.00131 -0.00127 -0.00138 -0.00161 -0.00156 -0.00168 -0.00161 -0.00156 -0.00168 -0.00002 0.00007 -0.00019 -0.00010 0.00005 0.00028 0.00021 0.00044 0.00003 0.00008 -0.00006 -0.00001 -0.00007 0.00001 -0.00030 -0.00022 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00011 0.00003 0.00006 -0.00002 -0.00009 -0.00001 -0.00017 -0.00009 0.00002 0.00000 0.00004 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00005 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 2.40547 2.66133 2.76308 2.78870 2.80024 2.63446 2.79117 2.66392 2.77704 2.65446 2.69331 1.92957 2.93936 2.96163 2.08745 2.92538 2.08275 2.08690 2.09251 2.10340 2.08689 2.09248 2.70873 2.70473 2.09474 2.09585 2.07489 2.66440 2.06696 2.66259 2.06573 2.67934 2.69009 2.67033 2.07209 2.67178 2.07192 2.06856 2.66769 2.07545 2.65611 2.06213 2.67533 2.06736 2.67643 2.06819 2.09440 2.09434 2.07893 2.04459 1.98135 2.21736 2.08096 2.07773 2.12873 2.07106 2.22842 2.05046 2.00428 2.01625 1.98059 1.86315 1.79434 1.90005 1.90718 1.86243 1.96548 1.88070 1.97369 1.90892 1.87046 1.82553 1.95983 1.94554 1.90921 1.92873 1.89441 1.80657 1.92605 1.92558 1.97019 1.97703 1.85942 2.11519 2.16890 1.99909 2.13009 2.10537 2.04772 1.94339 1.95133 1.92804 1.88320 1.87520 1.87966 2.11009 2.11092 2.06213 2.11186 2.09903 2.07222 2.05070 2.15692 2.07557 2.11533 2.07440 2.09341 2.11496 2.07499 2.09324 2.06620 2.10845 2.10852 2.11629 2.09132 2.07557 2.09112 2.07887 2.11319 2.08465 2.07919 2.11935 2.11222 2.10287 2.06809 2.17785 2.01881 2.08652 1.94529 1.94533 1.83692 1.90947 1.91277 1.91272 -0.00027 3.14143 1.06698 -1.07196 3.13912 -0.23552 -2.30413 1.84901 2.99763 0.92902 -1.20102 -0.09022 -2.20282 2.03022 2.96765 0.85505 -1.19509 3.09769 -0.04195 0.05232 -3.08732 2.81075 -1.40641 0.69559 -0.44653 1.61950 -2.56169 0.06252 -3.08047 -2.96724 0.17296 -2.09652 2.07863 -0.01435 0.92982 -1.17822 3.01199 0.00934 -3.13427 -3.13983 -0.00026 3.12918 -0.01470 -0.00501 3.13430 1.64454 -0.53095 -2.59008 -0.52224 -2.69772 1.52633 -2.54351 1.56419 -0.49495 -1.73560 0.36707 2.45176 0.45454 2.55721 -1.64128 2.47068 -1.70983 0.37485 0.38540 2.46792 -1.70009 2.55586 -1.64481 0.47036 -1.64442 0.43809 2.55327 -3.12002 0.03236 0.02293 -3.10788 3.12519 -0.00252 -0.01774 3.13775 -0.01357 3.13791 3.11754 -0.01416 0.00299 -3.13561 3.13091 -0.00769 3.13899 -0.00420 -0.00043 3.13956 -3.13923 0.00335 0.00005 -3.14056 -0.00184 -3.13695 3.12975 -0.00535 0.00711 -3.14097 -3.13751 -0.00240 0.00022 3.14111 -3.13979 0.00111 0.00053 -3.14099 3.14113 -0.00039 -3.14111 0.00036 0.00119 -3.14051 3.14075 -0.00074 -0.00092 3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.009931 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.711489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 24 24 10 23 24 8 9 10 6 11 12 10 15 35 7 8 25 9 26 27 28 29 30 31 13 14 32 33 34 16 36 17 37 19 20 18 38 18 39 40 21 41 22 42 23 43 23 44 45 46 47 1.2729 1.4083 1.4622 1.4757 1.4818 1.3941 1.4771 1.4097 1.4695 1.4047 1.4252 1.0211 1.5554 1.5672 1.1047 1.548 1.1021 1.1043 1.1073 1.1131 1.1043 1.1073 1.4334 1.4313 1.1085 1.1091 1.098 1.4099 1.0938 1.409 1.0931 1.4178 1.4235 1.4131 1.0965 1.4138 1.0964 1.0946 1.4117 1.0983 1.4056 1.0912 1.4157 1.094 1.4163 1.0944 1.1083 1.1083 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 23 8 8 9 6 6 11 10 10 15 4 4 4 7 7 8 6 6 6 9 9 26 3 3 3 6 6 28 3 3 3 7 7 30 1 1 3 4 4 13 4 4 4 32 32 33 11 11 16 11 11 17 5 5 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 2 2 21 2 2 2 45 45 46 2 3 3 3 4 4 4 5 5 5 6 6 6 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 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 24 24 24 24 24 24 24 9 10 10 11 12 12 15 35 35 7 8 25 8 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 3 5 5 13 14 14 32 33 34 33 34 34 16 36 36 17 37 37 19 20 20 18 38 38 18 39 39 17 40 40 21 41 41 22 42 42 23 43 43 23 44 44 21 22 22 45 46 47 46 47 47 117.1472 113.5226 127.0485 119.2329 119.0347 121.9823 118.6603 127.6807 117.4812 114.8367 115.533 113.4697 106.7519 102.8024 108.8653 109.2767 106.7029 112.6263 107.747 113.093 109.3681 107.1674 104.595 112.2904 111.4711 109.3865 110.5127 108.5402 103.501 110.3548 110.3284 112.8867 113.276 106.5399 121.1896 124.2705 114.5398 122.0414 120.6338 117.3247 111.3564 111.7934 110.4692 107.9015 107.4456 107.6904 120.9002 120.9476 118.1495 121.0003 120.2698 118.7254 117.4967 123.582 118.9211 121.1996 118.8543 119.9437 121.1795 118.8862 119.9341 118.3834 120.8054 120.8101 121.2542 119.8242 118.9216 119.8129 119.1115 121.0755 119.4422 119.1279 121.4299 121.0214 120.4859 118.4927 124.7824 115.6695 119.5481 111.4569 111.4585 105.247 109.4058 109.5936 109.5911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 24 24 23 23 23 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 11 11 11 12 12 12 6 6 12 12 6 6 6 11 11 11 15 15 35 35 10 10 35 35 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 4 4 14 14 4 4 13 13 11 11 36 36 11 11 37 37 5 5 20 20 5 5 19 19 13 13 38 38 14 14 39 39 15 15 41 41 15 15 42 42 19 19 43 43 20 20 44 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 45 46 47 6 28 29 6 28 29 7 30 31 7 30 31 1 5 1 5 7 8 25 7 8 25 13 14 13 14 32 33 34 32 33 34 1 3 1 3 19 20 19 20 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 21 41 21 41 22 42 22 42 17 40 17 40 16 40 16 40 23 43 23 43 23 44 23 44 2 22 2 22 2 21 2 -0.0161 179.9886 61.1385 -61.4147 179.863 -13.4395 -131.9586 106.001 171.7352 53.2161 -68.8243 -5.2506 -126.2933 116.2383 170.0176 48.9749 -68.4935 177.54 -2.3413 2.978 -176.9033 161.1425 -80.4901 39.944 -25.4701 92.8973 -146.6687 3.5262 -176.5634 -170.0827 9.8277 -120.0163 119.2003 -0.7049 53.3949 -67.3884 172.7063 0.5566 -179.5663 -179.919 -0.0418 179.2601 -0.8719 -0.275 179.593 94.1699 -30.491 -148.47 -29.9669 -154.6277 87.3932 -145.7785 89.5607 -28.4184 -99.4503 21.023 140.4661 26.0389 146.5121 -94.0448 141.5544 -97.9723 21.4708 22.1571 141.4741 -97.3289 146.5319 -94.1512 27.0458 -94.1265 25.1905 146.3875 -178.7623 1.85 1.3245 -178.0632 179.0575 -0.16 -1.0281 179.7545 -0.7792 179.7848 178.6251 -0.8109 0.1757 -179.6578 179.4051 -0.4285 179.8517 -0.2389 -0.0226 179.8867 -179.8644 0.193 0.0018 -179.9408 -0.1117 -179.7355 179.3183 -0.3056 0.4123 -179.9638 -179.7559 -0.132 0.0112 179.9723 -179.899 0.0622 0.0305 -179.9653 179.9719 -0.0239 -179.9742 0.021 0.0656 -179.9392 179.9535 -0.0421 -0.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:12,24,18,16,17,13,14,19,20,21,22,7,9,8,15,11,6,23,10,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,23.1/rA:47O1ONNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s3s5;s4;s4;s11;s11;s5;s13;s14;s16s17;s15;s15;s19;s20;s2s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399798 0.000000 2.341521 7.867407 0.000000 4.322786 9.245103 3.414110 0.000000 2.322327 5.588523 2.389909 4.554803 0.000000 4.063011 9.479880 2.461401 1.488663 4.219255 0.000000 3.723689 9.821739 2.460504 2.508696 4.620787 1.547747 0.000000 3.501920 8.451055 1.495381 2.557128 2.970984 1.559317 2.470978 0.000000 2.739117 8.944881 1.503239 3.525388 3.739217 2.479376 1.537916 2.414810 0.000000 1.221502 6.507460 1.448338 3.901047 1.407761 3.443360 3.460829 2.513745 2.478360 0.000000 5.526661 9.736424 4.505096 1.427464 5.319484 2.493623 3.789975 3.328922 4.827188 4.971198 0.000000 3.433415 8.103511 3.398534 1.488173 3.978122 2.508643 3.037937 3.056570 3.613190 3.311859 2.479401 0.000000 6.534928 10.811951 5.083505 2.463934 6.128678 2.891919 4.253371 3.709602 5.370345 5.830560 1.415663 3.785862 0.000000 6.078960 9.478529 5.480133 2.474097 5.799039 3.776831 4.980015 4.413912 5.917696 5.631766 1.414199 2.844477 2.433196 0.000000 2.917487 4.153153 3.762740 5.614970 1.435672 5.515224 5.889292 4.357528 4.992399 2.522204 6.293190 4.771138 7.224029 6.507184 0.000000 7.790437 11.554326 6.379497 3.737347 7.193833 4.276768 5.642699 4.956814 6.751774 7.057064 2.436759 4.914146 1.392901 2.796903 8.189367 0.000000 7.416230 10.330051 6.697391 3.743203 6.918338 4.912761 6.203864 5.499108 7.191213 6.895776 2.433895 4.238010 2.791878 1.394411 7.571178 2.410964 0.000000 8.187097 11.339834 7.095797 4.248381 7.552836 5.127430 6.495168 5.737621 7.562393 7.532735 2.823987 5.108683 2.426495 2.430100 8.353894 1.398117 1.397864 0.000000 4.304933 3.713132 4.794764 6.520400 2.425121 6.432451 7.009334 5.146707 6.157571 3.754809 6.967449 5.799743 7.782747 7.074248 1.405932 8.587009 7.957235 8.674215 0.000000 2.792850 3.610323 4.434668 6.088158 2.497345 6.147532 6.281729 5.229867 5.372314 3.004153 6.895182 4.974560 7.988826 6.995620 1.412383 8.996626 8.136598 9.072779 2.444308 0.000000 5.277458 2.473530 6.105563 7.677775 3.717967 7.721244 8.264843 6.500408 7.404123 4.946779 8.080196 6.814313 8.967553 8.012482 2.431180 9.698793 8.832350 9.643863 1.398190 2.822186 0.000000 4.119934 2.322883 5.813014 7.301200 3.752453 7.472236 7.642711 6.554018 6.750060 4.388740 8.006742 6.113347 9.136458 7.933124 2.421507 10.054086 8.985848 9.995669 2.810771 1.386366 2.452302 0.000000 5.186428 1.380019 6.515769 8.005800 4.213973 8.159705 8.525151 7.088480 7.641979 5.183241 8.532976 6.934523 9.569660 8.390887 2.779666 10.365364 9.299297 10.249948 2.406973 2.414904 1.398056 1.411872 0.000000 7.605642 1.446842 8.836802 10.198467 6.474780 10.418000 10.891610 9.298413 10.026000 7.556476 10.553269 9.151381 11.542105 10.245439 5.075202 12.173888 10.964826 11.910936 4.270909 4.829157 2.875114 3.662658 2.419604 0.000000 5.143614 10.448372 3.309877 2.121238 5.115359 1.123876 2.188778 2.201509 3.255293 4.448849 2.600952 3.449004 2.409048 4.010071 6.450823 3.738101 4.914418 4.820849 7.252943 7.186673 8.573922 8.505409 9.115254 11.319066 0.000000 3.778755 9.885707 3.183210 2.523941 5.064457 2.208319 1.106765 3.294841 2.200206 3.828906 3.876344 2.742552 4.562867 4.882094 6.181073 5.913051 6.160390 6.610104 7.389855 6.352496 8.552099 7.658128 8.654132 11.033924 2.910120 0.000000 4.712305 10.870750 3.268795 3.255763 5.568281 2.190895 1.103172 3.181854 2.193242 4.430860 4.354486 4.028652 4.516359 5.643168 6.886351 5.857181 6.756388 6.861314 7.968870 7.321014 9.257807 8.691905 9.562047 11.925452 2.297711 1.757238 0.000000 3.680334 7.802223 2.182628 2.632794 2.619461 2.221922 3.376246 1.105731 3.347242 2.632169 3.076545 2.925278 3.593935 3.897635 3.854515 4.678299 4.913349 5.253253 4.471885 4.834619 5.791502 6.064708 6.458265 8.567438 2.834154 4.014963 4.173874 0.000000 4.367473 9.093196 2.108490 3.405847 3.575766 2.205595 3.046419 1.111939 2.931132 3.301279 3.949242 4.124080 3.948827 5.118509 4.981837 5.095562 6.039464 6.041624 5.591956 5.999124 6.983727 7.302538 7.716357 9.841671 2.338648 4.039214 3.438864 1.783820 0.000000 3.557292 9.610312 2.106740 4.420756 4.356778 3.163601 2.204011 2.975284 1.110954 3.226581 5.635817 4.683984 5.967163 6.823469 5.636947 7.328741 8.035538 8.268025 6.718184 6.096756 7.991480 7.462249 8.299336 10.648516 3.659996 2.999531 2.355300 4.004027 3.101735 0.000000 2.264498 8.644408 2.171552 4.059252 3.920012 3.320957 2.210212 3.316627 1.112563 2.528051 5.449163 3.777390 6.175689 6.390607 4.956343 7.557704 7.733161 8.254908 6.248732 5.042840 7.375965 6.370489 7.412509 9.825757 4.202867 2.366181 2.889742 4.088807 3.963288 1.791221 0.000000 3.300004 7.178460 3.417122 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8.797185 1.413084 1.413838 0.000000 4.391635 3.765491 4.761145 7.056362 2.430552 6.495313 7.058741 4.945186 6.158799 3.774732 7.375026 7.567218 7.150741 8.295151 1.417843 7.892861 8.930715 8.764640 0.000000 2.908079 3.699515 4.446168 7.371270 2.510431 6.729672 6.770068 5.319790 5.472852 3.072231 8.093891 7.526890 8.221762 9.028379 1.423537 9.235481 9.950770 10.065265 2.447225 0.000000 5.395314 2.502473 6.094630 8.437022 3.740686 7.902743 8.422902 6.353536 7.444621 4.995854 8.728078 8.887239 8.489068 9.585627 2.465783 9.149859 10.163189 9.977356 1.411686 2.838977 0.000000 4.260452 2.391091 5.839080 8.691653 3.776935 8.085614 8.171611 6.637482 6.876166 4.473877 9.333525 8.842551 9.399345 10.217373 2.447770 10.321466 11.061456 11.128665 2.808096 1.405556 2.447014 0.000000 5.342474 1.408310 6.550710 9.174849 4.266917 8.611256 8.916437 7.089111 7.755464 5.279201 9.627413 9.462943 9.530662 10.480262 2.843284 10.296970 11.170338 11.102460 2.441702 2.456293 1.415727 1.416311 0.000000 7.790101 1.462168 8.868651 11.279320 6.528144 10.775488 11.223703 9.228842 10.140132 7.659555 11.549134 11.637091 11.304849 12.320821 5.145686 11.866297 12.825576 12.624871 4.297115 4.904312 2.886400 3.724884 2.449570 0.000000 5.580679 10.644157 3.281272 2.083880 5.046737 1.104656 2.179601 2.195362 3.378145 4.605016 2.605272 3.391194 2.563654 3.981957 6.445972 3.890071 4.934701 4.919150 7.026620 7.479611 8.435494 8.806060 9.239660 11.318381 0.000000 4.998069 11.224104 3.309464 2.705256 5.656980 2.225540 1.102146 3.404952 2.224718 4.586933 4.006040 2.749018 4.797104 4.952821 7.032591 6.143921 6.265952 6.793186 8.033170 7.640155 9.389668 9.045267 9.843556 12.174396 2.751548 0.000000 4.674893 10.595378 2.913086 3.415645 5.076869 2.164718 1.104345 2.882739 2.179389 4.139466 4.532170 4.033759 4.825022 5.784132 6.433432 6.185962 6.954808 7.146333 7.368629 7.107985 8.718013 8.488275 9.217753 11.499605 2.307366 1.775619 0.000000 4.110711 8.192577 2.154892 2.578876 2.806157 2.198760 3.351135 1.107321 3.308049 2.899379 2.949164 3.481700 2.982162 4.112853 4.096441 4.145630 5.011838 5.047836 4.553587 5.268584 5.949232 6.501079 6.800857 8.820705 2.787132 4.178395 3.925106 0.000000 4.138142 8.434854 2.149217 3.403072 3.025889 2.217594 2.984835 1.113060 3.133414 2.982188 3.930765 4.498803 3.613512 5.313787 4.330019 4.817938 6.185111 6.000085 4.848425 5.443838 6.234502 6.696536 7.044878 9.092192 2.354224 4.032002 3.024891 1.802462 0.000000 2.662230 9.095303 2.133952 4.400954 4.031135 3.391792 2.223843 3.253924 1.104321 2.717446 5.710774 4.467642 6.221632 6.838986 5.170902 7.624517 8.131149 8.494994 6.405058 5.433493 7.612033 6.803139 7.784891 10.197162 4.113382 2.831822 2.386463 4.175157 3.642750 0.000000 2.878698 9.288319 2.135885 3.504937 4.142586 3.091636 2.230941 3.190725 1.107305 2.849717 4.867984 3.089260 5.719774 5.739590 5.320822 7.087858 7.102174 7.708479 6.526189 5.635950 7.755757 7.011543 7.967194 10.370252 4.098213 2.464050 3.068579 3.781582 4.037254 1.772536 0.000000 5.449694 10.407358 3.988555 2.138853 5.402036 3.313825 3.878753 3.832919 3.984448 4.840558 2.751697 1.108501 4.075538 2.800326 6.555853 5.061470 4.110858 5.097900 7.270899 7.293665 8.523280 8.532401 9.094445 11.188041 4.173377 3.773259 4.949914 3.541181 4.907697 5.057240 3.527180 0.000000 6.385407 11.916116 4.706240 2.144680 6.596490 3.314186 3.582804 4.453580 4.227943 5.834887 2.855021 1.109061 4.242388 2.863279 7.883670 5.239884 4.211368 5.249261 8.670772 8.612530 9.990619 9.930223 10.565957 12.734892 3.918640 3.030120 4.542539 4.498478 5.408157 5.213667 3.860339 1.792925 0.000000 4.657876 10.507036 3.207762 2.119795 5.193295 2.645380 2.488958 3.421390 2.610177 4.243565 3.392809 1.097976 4.592475 3.938763 6.463586 5.840661 5.344969 6.174372 7.423946 7.052072 8.723856 8.398983 9.159562 11.436702 3.603467 2.202732 3.580179 3.665113 4.451280 3.597123 2.099483 1.778793 1.782031 0.000000 3.248803 6.152584 2.481485 4.632260 1.021080 3.967797 4.621813 2.415122 3.960398 2.083155 5.079406 5.292523 4.941615 6.168701 2.072793 5.929279 6.973877 6.889887 2.530500 3.382402 3.940229 4.520552 4.753903 6.820261 4.520379 5.606713 4.977476 2.141486 2.450479 4.421372 4.477395 5.211692 6.380453 5.180229 0.000000 6.496155 10.405752 4.250879 2.755983 5.226240 2.556928 4.039689 2.793405 4.899260 5.307833 2.205358 4.202681 1.093786 3.452401 6.464268 2.153922 3.908784 3.433150 6.644801 7.729431 8.000300 8.911810 9.043839 10.839072 2.032770 4.628344 4.264134 2.631898 2.763009 5.724046 5.525469 4.586680 4.769275 4.779960 4.392109 0.000000 7.545055 12.088025 5.724628 2.713939 7.083265 4.182112 5.128100 5.034544 5.777463 6.743153 2.195638 2.496587 3.448003 1.093139 8.264276 3.908091 2.158869 3.436631 8.718851 9.210248 9.988723 10.411057 10.775348 12.683808 4.541751 4.894616 6.017385 4.617631 5.896704 6.861302 5.555348 2.312793 2.260668 3.576470 6.617687 4.376553 0.000000 8.712156 11.683202 6.565784 4.648058 7.127308 4.918436 6.419191 5.115161 7.294980 7.479809 3.457503 5.918067 2.163881 3.911717 8.161117 1.096507 3.426892 2.178520 7.987352 9.526575 9.194827 10.550907 10.416737 11.851732 4.364025 6.860196 6.653988 4.631175 5.038457 8.162821 7.815538 6.062627 6.260777 6.748113 6.174077 2.455149 5.004571 0.000000 9.509515 13.174061 7.594591 4.629592 8.562564 5.927104 7.157914 6.599867 7.911014 8.545250 3.455746 4.872552 3.912149 2.163314 9.626304 3.426644 1.096417 2.179021 9.752229 10.741678 10.938248 11.820440 11.922671 13.526384 5.959676 7.053768 7.894786 5.971684 7.232005 8.995457 7.839956 4.602603 4.670085 5.969155 7.891335 5.005163 2.464027 4.341234 0.000000 10.042218 13.028505 7.972329 5.382317 8.624087 6.244020 7.702809 6.673291 8.559587 8.891721 3.972825 6.213813 3.452254 3.451828 9.624413 2.186175 2.186905 1.094637 9.472343 10.922454 10.621557 11.924707 11.801640 13.178461 5.930186 7.870114 8.187032 6.018473 6.940695 9.568719 8.795444 6.111002 6.267251 7.252077 7.751014 4.332513 4.337659 2.521019 2.521642 0.000000 4.908493 4.662175 4.751198 6.641779 2.640528 6.124923 6.900037 4.599897 6.218816 4.043539 6.780453 7.312856 6.399166 7.698909 2.182980 7.025462 8.213885 7.923769 1.098279 3.445362 2.167645 3.906348 3.431812 4.948248 6.538638 7.886763 7.195383 4.082894 4.419217 6.585937 6.665081 7.032324 8.392560 7.313496 2.290508 5.893280 8.230845 7.040130 9.056852 8.576400 0.000000 2.182798 4.570082 4.157389 7.210090 2.752744 6.544459 6.350792 5.275426 4.934318 2.774617 8.094253 7.225330 8.365496 9.034171 2.174567 9.485809 10.072120 10.298223 3.433011 1.091232 3.930165 2.179393 3.449433 5.868702 7.363312 7.145464 6.699066 5.384365 5.500408 4.774735 5.004268 7.061580 8.272572 6.614034 3.752808 7.887889 9.120241 9.860055 10.853871 11.217981 4.343521 0.000000 6.424298 2.798501 6.923128 9.034115 4.596666 8.546023 9.198507 7.003523 8.324990 5.924338 9.175464 9.568032 8.813136 9.987488 3.446814 9.325073 10.428985 10.133227 2.166378 3.932764 1.094001 3.449232 2.194628 2.589751 8.996969 10.178822 9.476506 6.509206 6.815950 8.543490 8.670153 9.171983 10.658659 9.500811 4.607837 8.339983 10.459973 9.272877 11.184448 10.681788 2.475351 5.023872 0.000000 4.706717 2.566939 6.558828 9.492482 4.679277 8.884443 8.828491 7.493673 7.446959 5.166503 10.216174 9.534047 10.359552 11.080331 3.444700 11.323393 11.976859 12.109134 3.902389 2.175828 3.429713 1.094442 2.163944 4.024969 9.646307 9.651739 9.139990 7.421815 7.589662 7.271303 7.501054 9.224553 10.598566 9.006575 5.501876 9.880532 11.204532 11.587268 12.712449 12.926218 5.000589 2.524067 4.345469 0.000000 7.941971 2.133509 8.852525 11.265642 6.513854 10.668559 11.155115 9.104238 10.161339 7.708024 11.493204 11.755448 11.122679 12.341282 5.194955 11.652033 12.806948 12.495137 4.218494 5.133650 2.869439 4.092271 2.772627 1.108306 11.115476 12.154091 11.340498 8.736728 8.837619 10.193683 10.505872 11.381138 12.858563 11.579935 6.708803 10.580929 12.788285 11.544173 13.561576 13.025462 4.736223 6.136486 2.379335 4.521963 0.000000 7.940683 2.133506 8.853745 11.011031 6.518566 10.638203 11.204923 9.117636 10.172578 7.709031 11.180098 11.350059 10.945691 11.851178 5.198493 11.418282 12.277161 12.084808 4.222689 5.135953 2.873458 4.093468 2.774608 1.108276 11.191789 12.128094 11.560411 8.587159 9.052060 10.347298 10.353329 10.820471 12.430780 11.236634 6.715676 10.568550 12.210695 11.420209 12.921261 12.587360 4.740297 6.138204 2.383691 4.521694 1.809101 0.000000 8.637947 2.047984 9.854606 12.322712 7.532770 11.819269 12.216647 10.276341 11.084125 8.605914 12.616813 12.633820 12.396281 13.370993 6.128182 12.958284 13.881443 13.699549 5.365287 5.730245 3.960547 4.439007 3.329972 1.100120 12.380779 13.156101 12.489095 9.885728 10.148230 11.095731 11.280747 12.167382 13.729230 12.401859 7.876220 11.934189 13.706001 12.945683 14.562124 14.244749 6.045600 6.618063 3.683152 4.499808 1.804539 1.804486 0.000000 0.3988072 0.0903708 0.0778181 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= 272 272 274 274 274 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18145 NPrTT= 92379 LenC2= 14390 LenP2D= 44196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.31D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.70258094511 -1050.70657987216 -0.003998927043 -1050.96837252764 -0.261792655482 -1051.02449367947 -0.056121151833 -1051.11234083966 -0.087847160192 -1051.11493476068 -0.002593921016 -1051.11567232188 -0.000737561200 -1051.11580720540 -0.000134883523 -1051.11581230723 -0.000005101828 -1051.11583821274 -0.000025905514 -1051.11583949118 -0.000001278438 -1051.11583919867 0.000000292514 -1051.11583967037 -0.000000471700 -1051.11583968784 -0.000000017471 -1051.11583968918 -0.000000001336 -1051.11583968936 -0.000000000182 -1051.11583968944 -0.000000000084 -1051.11583969 17 1.046603675764e+03 -6.398156648575e+03 2.325461735156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52776853e-02 -8.21718652e-01 -1.08278449e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 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 1 0.015656448 0.040914475 0.047265630 0.008154035 -0.000128175 0.007961553 0.002397661 -0.005515227 0.024990260 0.011324182 -0.007426952 -0.003576400 0.000154474 0.005565525 0.003613552 -0.015676056 -0.001794763 0.000244910 -0.006422432 0.006204173 0.002265708 0.001589339 -0.001303682 -0.020423831 0.009744444 0.011973162 -0.011443991 -0.013884609 -0.034984847 -0.054660062 0.004142274 0.019775450 0.001213538 -0.009693326 0.008662631 0.002630823 -0.000845437 0.002202261 -0.003988000 0.004832958 0.002560236 0.003989911 -0.016926335 0.001879131 -0.009515426 -0.005820754 -0.001460228 -0.008465282 0.000383099 -0.007719907 0.006549699 -0.005536119 -0.009609593 0.001487659 -0.002566454 0.001012481 -0.001559148 -0.007996014 0.014500205 0.007193575 0.002955254 -0.004764740 -0.002845982 0.001350714 -0.004006863 -0.003101523 0.000871332 0.010006191 0.011187593 0.005445763 0.006266953 0.011830790 0.013996675 0.004089438 0.009781280 0.000761886 -0.003856694 -0.001877002 0.000463287 0.000086518 -0.001595448 0.001278328 0.002639203 0.001372983 -0.003663014 -0.001831931 0.002668740 -0.001541873 -0.000393029 0.002902288 0.000551356 -0.007821902 -0.004967613 0.003205125 -0.004933480 -0.000927019 0.001422060 -0.000856138 0.000684408 -0.002433775 -0.002660119 -0.001198418 -0.001733314 0.002662731 0.000451920 -0.003112119 -0.001897330 -0.001997257 0.003016840 0.001052978 0.002726707 -0.002710079 -0.000538688 -0.003447822 0.000756474 -0.002546032 0.003202076 -0.003500348 -0.005595113 0.000072521 -0.003220304 -0.001986931 -0.004555873 0.001633178 -0.005132282 -0.003450703 0.002965691 -0.004666136 -0.001892029 0.001857430 0.000251585 0.002022531 0.004163059 -0.002769491 -0.008234225 -0.002047976 -0.009291311 -0.001906815 0.004256970 -0.006813743 -0.002680782 0.054660062 0.009941907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.13790389179 -1051.13791671830 -0.000012826514 -1051.13791669244 0.000000025866 -1051.13791674157 -0.000000049127 -1051.13791674731 -0.000000005746 -1051.13791674845 -0.000000001134 -1051.13791674851 -0.000000000062 -1051.13791674850 0.000000000006 -1051.13791675 8 1.045899899600e+03 -6.284666108830e+03 2.268920538922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V -18.783285 -18.720205 -14.032528 -14.027251 -14.024821 -10.019029 -9.961655 -9.952653 -9.950159 -9.947274 -9.945361 -9.944055 -9.938839 -9.931750 -9.920407 -9.905501 -9.903583 -9.903303 -9.902512 -9.900584 -9.897944 -9.894072 -9.893522 -9.890934 -0.958241 -0.952846 -0.881065 -0.860354 -0.849039 -0.766513 -0.762511 -0.727482 -0.693936 -0.680143 -0.674836 -0.669923 -0.667400 -0.634717 -0.626411 -0.593557 -0.565098 -0.560329 -0.542953 -0.534390 -0.515709 -0.509200 -0.505658 -0.490263 -0.476320 -0.456710 -0.454265 -0.432825 -0.425815 -0.417103 -0.415512 -0.405950 -0.402110 -0.393339 -0.391138 -0.387561 -0.383061 -0.377828 -0.373399 -0.371102 -0.364133 -0.361179 -0.350416 -0.349534 -0.340992 -0.333716 -0.332070 -0.326556 -0.322204 -0.321985 -0.311272 -0.307516 -0.294012 -0.286115 -0.273096 -0.253317 -0.233073 -0.222428 -0.220071 -0.203434 -0.200734 -0.168393 -0.166435 -0.034926 -0.032088 -0.022391 -0.019104 0.024205 0.042024 0.051640 0.054530 0.070715 0.071876 0.081531 0.085685 0.094674 0.095959 0.099844 0.108679 0.109194 0.114026 0.117787 0.120753 0.128623 0.135811 0.138062 0.143493 0.149473 0.150187 0.156076 0.161063 0.163928 0.170772 0.172634 0.174161 0.183085 0.188459 0.190230 0.198274 0.201427 0.205494 0.211504 0.213901 0.219959 0.225973 0.230005 0.236253 0.243167 0.253934 0.258392 0.266620 0.268922 0.273233 0.280425 0.282726 0.287300 0.294539 0.296706 0.301072 0.302893 0.306813 0.310816 0.315887 0.325938 0.332032 0.338043 0.343321 0.345671 0.348381 0.359710 0.361891 0.365733 0.367405 0.369903 0.377343 0.383524 0.386651 0.390611 0.395751 0.398915 0.403037 0.408813 0.412452 0.415703 0.419224 0.421673 0.428084 0.431014 0.434013 0.441808 0.445416 0.449456 0.456331 0.463028 0.467051 0.479443 0.490245 0.495895 0.504402 0.507057 0.517129 0.518397 0.538828 0.555865 0.575411 0.583489 0.601806 0.611755 0.623012 0.623933 0.630241 0.638712 0.645746 0.654068 0.661885 0.667028 0.678804 0.693500 0.720466 0.729507 0.751114 0.764646 0.774479 0.790031 0.792212 0.827259 0.846417 0.864957 0.876662 0.888750 0.902838 0.911873 0.913425 0.923367 0.934663 0.949087 0.954559 0.964182 0.972998 0.987041 0.994271 1.007435 1.011191 1.017352 1.027620 1.041208 1.047955 1.049121 1.054986 1.074055 1.077458 1.097585 1.100677 1.106509 1.115835 1.138061 1.156128 1.164619 1.177965 1.180212 1.209808 1.235385 1.249612 1.262531 1.295824 1.308968 1.334022 1.337034 1.366328 1.378904 1.430334 1.442216 1.483761 1.497085 1.537840 1.592499 1.739215 1.800059 22.287761 22.304958 22.412153 22.493875 22.518185 22.549507 22.555144 22.562903 22.568661 22.577908 22.584501 22.613388 22.635021 22.641950 22.654701 22.691818 22.718093 22.780989 22.784089 31.502786 31.541574 31.565837 41.567245 41.577737 29.116597 29.117743 22.044837 22.045870 22.046959 15.959365 15.959092 15.957120 15.957707 15.957355 15.958383 15.957157 15.958627 15.957267 15.956347 15.954771 15.955851 15.954966 15.955889 15.954962 15.954776 15.954445 15.956105 15.954585 2.536395 2.263691 1.813862 2.150545 1.891438 1.543081 1.569164 1.614492 1.455304 1.650342 1.601909 1.647702 1.652540 1.649873 1.599126 1.700786 1.516088 1.427613 1.533015 1.583230 1.484754 1.503408 1.365663 1.094827 1.274233 1.664182 1.188466 1.367173 1.293222 1.288865 1.296953 1.147971 1.192718 1.268597 1.395444 1.165226 1.316869 1.355761 1.245234 1.267180 1.361766 1.363608 1.701880 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13249 0.85923 0.96784 0.86509 1.22566 1.08987 1.07298 0.40133 0.30277 0.39688 1.13233 0.85936 0.94523 0.90227 1.06094 1.06803 1.29939 0.28222 0.24693 0.47019 1.15915 0.83112 0.81591 0.68810 0.96583 0.94463 1.18057 0.10828 0.11053 0.38561 1.15908 0.83119 0.80504 0.72443 1.14166 0.99361 0.96113 0.34924 0.11780 0.07671 1.15908 0.83118 0.81506 0.76211 0.98046 0.98389 1.16884 0.18662 0.16069 0.45939 1.17437 0.81406 0.72926 0.59716 0.85819 0.87573 0.84977 0.07334 0.06604 0.11954 1.17426 0.81416 0.72010 0.67148 0.89139 0.85679 0.92429 0.13617 0.10504 0.24364 1.17433 0.81419 0.73072 0.65130 0.84495 0.86281 0.92425 0.08754 0.12935 0.20260 1.17433 0.81425 0.73490 0.62184 0.85296 0.82514 0.95064 0.07541 0.09028 0.21101 1.17443 0.81442 0.78844 0.13366 0.85318 0.85104 0.80565 0.07561 0.08881 0.14559 1.17441 0.81413 0.76692 0.30565 0.82560 0.82648 0.91602 0.08647 -0.05597 -0.07811 1.17422 0.81436 0.73019 0.73094 0.95438 0.91374 0.82754 0.21286 0.20069 0.12261 1.17431 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0.24390 0.51264 0.23713 0.51297 0.25616 0.51250 0.22664 0.51532 0.25443 0.51056 0.25141 0.51198 0.25869 0.51627 0.23581 0.50011 0.17822 0.52063 0.25207 0.51865 0.24231 0.51697 0.26457 0.51675 0.26313 0.51601 0.25702 0.51631 0.27220 0.50486 0.18422 0.51603 0.24606 0.51160 0.24092 0.51191 0.27119 0.51188 0.27069 0.51327 0.24345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N 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 H -0.314136 -0.266891 -0.189734 -0.159891 -0.507339 -0.157456 -0.537322 -0.422043 -0.350761 0.269165 0.418404 -0.681535 -0.346848 -0.373858 0.484279 -0.245186 -0.229967 -0.267908 -0.465629 -0.320082 -0.330112 -0.353507 0.319896 -0.538277 0.249113 0.249096 0.242063 0.250238 0.230870 0.260856 0.230254 0.238035 0.229329 0.247923 0.321669 0.227295 0.239036 0.218463 0.220124 0.226968 0.211489 0.310918 0.237918 0.247481 0.216891 0.217430 0.243278 0.00000 -1.15537801e+00 -9.10683702e-01 -7.38544440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9367 -2.3147 -1.8772 4.1840 -145.6819 -135.0287 -139.1381 -26.0633 -6.0565 0.6370 -5.7323 4.9208 0.8115 -26.0633 -6.0565 0.6370 117.1374 -38.1273 -37.8267 16.0842 -85.0618 16.5154 -27.3909 3.7093 -24.2266 0.4919 -14266.4888 -2957.2775 -679.7369 -654.8836 -431.4035 -113.8159 52.3952 -177.2644 59.3086 -2378.1095 -2479.5840 -601.0982 7.1589 -24.2553 23.3405 0 -1051.1379167 5.762E-9 9.395E-6 -4.2618465,3.658524,0.6033225,-19.3774339,-4.5028935,0.4736233 C01 [X(C19H23N3O2)] -1.155378 -0.9106837 -0.7385444 @ 0.000028885 0.000031957 0.000015490 0.000006018 0.000003068 0.000007037 -0.000002338 0.000003096 0.000016271 -0.000015831 -0.000012391 -0.000019616 -0.000006644 0.000014887 0.000018805 -0.000010215 -0.000015753 0.000018045 -0.000010050 0.000021061 -0.000024016 0.000005592 -0.000011968 -0.000019798 -0.000000075 0.000005107 -0.000002124 -0.000001796 -0.000035480 -0.000040410 0.000010077 -0.000006421 -0.000006557 0.000005084 0.000015574 -0.000005212 -0.000001205 -0.000001621 0.000007927 -0.000003291 -0.000007650 0.000006573 -0.000009610 0.000012058 -0.000007007 0.000001725 -0.000007242 -0.000000524 0.000001422 -0.000005261 0.000001972 0.000002358 -0.000006554 0.000002362 0.000008924 0.000001014 -0.000000253 -0.000006686 0.000007246 0.000003461 -0.000002551 0.000000774 0.000000854 -0.000001437 0.000000102 -0.000002305 -0.000001464 0.000015400 0.000002641 0.000005036 0.000017323 0.000003582 0.000012954 -0.000001427 0.000000343 -0.000001131 -0.000011296 0.000003010 -0.000005521 -0.000002001 0.000000919 -0.000001129 -0.000002586 0.000000433 0.000001315 -0.000000660 0.000003959 0.000001669 -0.000011291 -0.000003729 -0.000010622 0.000000409 -0.000005425 -0.000001849 -0.000002140 0.000001972 -0.000001518 -0.000005947 -0.000000858 -0.000001198 -0.000008355 0.000001863 -0.000006988 -0.000003436 0.000003674 -0.000001011 -0.000006340 -0.000001542 -0.000002097 0.000000911 -0.000005184 0.000002926 -0.000006229 0.000001673 0.000001646 -0.000004087 0.000001042 0.000005326 -0.000007244 0.000002908 0.000000874 0.000001715 0.000002232 -0.000003587 0.000005658 -0.000001358 0.000003465 0.000003353 0.000004092 -0.000001521 0.000007839 0.000000277 0.000001142 0.000003916 0.000003549 0.000002219 0.000004624 0.000005130 0.000002708 0.000006289 0.000003819 302.2221999999998 AuxInfo=1/0/N:12,24,18,16,17,13,14,19,20,21,22,7,9,8,15,11,6,23,10,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,23.1/rA:47O1ONNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s3s5;s4;s4;s11;s11;s5;s13;s14;s16s17;s15;s15;s19;s20;s2s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210118 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:12,24,18,16,17,13,14,19,20,21,22,7,9,8,15,11,6,23,10,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,23.1/rA:47O1ONNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s3s5;s4;s4;s11;s11;s5;s13;s14;s16s17;s15;s15;s19;s20;s2s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15456.inp" -scrdir="/scratch/" chk=000210118-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 000210118 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 16 16 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000034 0.078245 0.025208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.626714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.7077239949 286 668 286 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:12,24,18,16,17,13,14,19,20,21,22,7,9,8,15,11,6,23,10,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,23.1/rA:47O1ONNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s3s5;s4;s4;s11;s11;s5;s13;s14;s16s17;s15;s15;s19;s20;s2s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.606353 0.000000 2.324173 7.941350 0.000000 5.425054 10.564434 3.301232 0.000000 2.367941 5.672890 2.354438 5.056969 0.000000 4.695793 10.019178 2.408240 1.477065 4.360304 0.000000 4.263775 10.305486 2.379741 2.565445 4.701513 1.555400 0.000000 3.713957 8.496963 1.475725 2.545955 2.868805 1.567247 2.440464 0.000000 2.785152 9.111906 1.481832 3.348986 3.728434 2.489894 1.547994 2.473686 0.000000 1.272897 6.646519 1.394105 4.542856 1.404701 3.771692 3.704517 2.569109 2.481349 0.000000 6.511379 10.993826 4.358427 1.409666 5.707658 2.487969 3.844618 3.280055 4.670873 5.495716 0.000000 5.390657 10.817999 3.687676 1.469518 5.495014 2.576922 2.987507 3.477569 3.409559 4.775077 2.476635 0.000000 6.947529 10.883181 4.721161 2.487143 5.749689 2.889056 4.405494 3.353372 5.281395 5.793541 1.433419 3.806725 0.000000 7.515302 11.805855 5.523924 2.468169 6.765615 3.809921 5.006431 4.588872 5.760445 6.573276 1.431275 2.852547 2.446786 0.000000 2.993651 4.248120 3.727196 6.416152 1.425247 5.781367 6.091869 4.276072 5.009649 2.540089 6.987158 6.776267 6.974773 7.960231 0.000000 8.219235 11.596412 6.051972 3.771360 6.816557 4.297968 5.804870 4.664023 6.681809 7.032202 2.473533 4.945281 1.409931 2.815307 7.924403 0.000000 8.697831 12.454953 6.690136 3.758509 7.682870 4.958862 6.269654 5.609743 7.062392 7.679471 2.472072 4.259470 2.815808 1.408994 8.793618 2.428002 0.000000 9.032189 12.373108 6.937063 4.287705 7.726219 5.176850 6.626311 5.663147 7.479115 7.901866 2.878189 5.149048 2.459446 2.459044 8.797185 1.413085 1.413838 0.000000 4.391636 3.765491 4.761145 7.056363 2.430552 6.495313 7.058742 4.945186 6.158799 3.774733 7.375027 7.567218 7.150741 8.295151 1.417843 7.892861 8.930716 8.764641 0.000000 2.908079 3.699515 4.446167 7.371269 2.510431 6.729672 6.770069 5.319789 5.472852 3.072231 8.093891 7.526889 8.221761 9.028379 1.423536 9.235480 9.950770 10.065265 2.447224 0.000000 5.395314 2.502473 6.094630 8.437022 3.740686 7.902743 8.422902 6.353536 7.444621 4.995855 8.728079 8.887239 8.489067 9.585628 2.465783 9.149859 10.163189 9.977356 1.411686 2.838977 0.000000 4.260452 2.391091 5.839079 8.691653 3.776936 8.085614 8.171611 6.637482 6.876166 4.473878 9.333526 8.842551 9.399344 10.217373 2.447770 10.321466 11.061456 11.128665 2.808096 1.405556 2.447014 0.000000 5.342474 1.408310 6.550710 9.174848 4.266917 8.611256 8.916437 7.089111 7.755463 5.279201 9.627414 9.462943 9.530662 10.480262 2.843283 10.296970 11.170338 11.102460 2.441702 2.456293 1.415727 1.416311 0.000000 7.790101 1.462168 8.868651 11.279320 6.528145 10.775489 11.223704 9.228843 10.140133 7.659555 11.549134 11.637091 11.304849 12.320821 5.145686 11.866297 12.825576 12.624871 4.297115 4.904313 2.886400 3.724885 2.449571 0.000000 5.580679 10.644157 3.281272 2.083880 5.046737 1.104656 2.179601 2.195363 3.378146 4.605016 2.605272 3.391193 2.563654 3.981957 6.445972 3.890071 4.934700 4.919150 7.026621 7.479611 8.435494 8.806061 9.239660 11.318382 0.000000 4.998070 11.224104 3.309465 2.705255 5.656981 2.225539 1.102146 3.404952 2.224719 4.586934 4.006040 2.749018 4.797103 4.952821 7.032592 6.143920 6.265952 6.793186 8.033170 7.640155 9.389668 9.045268 9.843556 12.174397 2.751547 0.000000 4.674892 10.595378 2.913086 3.415645 5.076868 2.164717 1.104344 2.882739 2.179389 4.139465 4.532170 4.033759 4.825022 5.784132 6.433433 6.185962 6.954808 7.146333 7.368630 7.107984 8.718013 8.488275 9.217753 11.499605 2.307366 1.775619 0.000000 4.110711 8.192577 2.154892 2.578875 2.806157 2.198760 3.351135 1.107321 3.308050 2.899379 2.949164 3.481699 2.982162 4.112853 4.096442 4.145629 5.011837 5.047836 4.553588 5.268584 5.949232 6.501079 6.800857 8.820706 2.787133 4.178396 3.925106 0.000000 4.138142 8.434855 2.149217 3.403071 3.025889 2.217593 2.984835 1.113060 3.133414 2.982188 3.930765 4.498803 3.613512 5.313786 4.330020 4.817937 6.185111 6.000085 4.848426 5.443837 6.234503 6.696536 7.044878 9.092193 2.354224 4.032002 3.024890 1.802463 0.000000 2.662230 9.095303 2.133952 4.400953 4.031136 3.391792 2.223843 3.253924 1.104321 2.717446 5.710774 4.467641 6.221632 6.838986 5.170902 7.624516 8.131149 8.494995 6.405059 5.433494 7.612033 6.803140 7.784891 10.197162 4.113383 2.831822 2.386463 4.175157 3.642749 0.000000 2.878697 9.288318 2.135885 3.504937 4.142586 3.091636 2.230941 3.190725 1.107304 2.849716 4.867984 3.089260 5.719774 5.739589 5.320822 7.087857 7.102174 7.708479 6.526189 5.635950 7.755756 7.011543 7.967194 10.370252 4.098213 2.464051 3.068579 3.781582 4.037253 1.772536 0.000000 5.449694 10.407358 3.988555 2.138853 5.402036 3.313825 3.878752 3.832919 3.984448 4.840558 2.751696 1.108502 4.075537 2.800325 6.555853 5.061470 4.110858 5.097899 7.270899 7.293664 8.523280 8.532401 9.094444 11.188041 4.173377 3.773259 4.949914 3.541180 4.907696 5.057240 3.527180 0.000000 6.385406 11.916116 4.706239 2.144679 6.596489 3.314185 3.582803 4.453580 4.227943 5.834886 2.855020 1.109061 4.242388 2.863278 7.883669 5.239883 4.211368 5.249260 8.670771 8.612529 9.990619 9.930222 10.565957 12.734892 3.918639 3.030119 4.542539 4.498477 5.408156 5.213667 3.860338 1.792925 0.000000 4.657877 10.507036 3.207762 2.119794 5.193295 2.645380 2.488958 3.421391 2.610178 4.243566 3.392809 1.097975 4.592475 3.938762 6.463587 5.840660 5.344969 6.174371 7.423947 7.052072 8.723856 8.398984 9.159562 11.436703 3.603467 2.202732 3.580179 3.665113 4.451280 3.597124 2.099484 1.778793 1.782030 0.000000 3.248802 6.152584 2.481485 4.632259 1.021079 3.967796 4.621813 2.415121 3.960398 2.083154 5.079406 5.292522 4.941615 6.168701 2.072793 5.929278 6.973877 6.889887 2.530501 3.382402 3.940230 4.520553 4.753903 6.820262 4.520379 5.606713 4.977476 2.141486 2.450479 4.421372 4.477394 5.211691 6.380452 5.180229 0.000000 6.496154 10.405752 4.250879 2.755983 5.226239 2.556928 4.039688 2.793405 4.899260 5.307833 2.205358 4.202680 1.093786 3.452401 6.464268 2.153922 3.908784 3.433150 6.644801 7.729430 8.000300 8.911809 9.043839 10.839072 2.032770 4.628344 4.264133 2.631897 2.763009 5.724045 5.525469 4.586679 4.769274 4.779960 4.392108 0.000000 7.545055 12.088025 5.724628 2.713939 7.083265 4.182112 5.128099 5.034545 5.777463 6.743153 2.195638 2.496588 3.448003 1.093138 8.264276 3.908091 2.158870 3.436631 8.718851 9.210247 9.988723 10.411057 10.775347 12.683809 4.541751 4.894615 6.017385 4.617630 5.896703 6.861302 5.555348 2.312793 2.260668 3.576469 6.617687 4.376552 0.000000 8.712156 11.683202 6.565784 4.648059 7.127308 4.918436 6.419191 5.115162 7.294980 7.479810 3.457503 5.918067 2.163881 3.911717 8.161118 1.096506 3.426891 2.178520 7.987353 9.526575 9.194827 10.550908 10.416737 11.851733 4.364025 6.860196 6.653989 4.631175 5.038458 8.162821 7.815538 6.062626 6.260776 6.748113 6.174077 2.455149 5.004570 0.000000 9.509515 13.174061 7.594592 4.629592 8.562563 5.927105 7.157914 6.599867 7.911014 8.545250 3.455745 4.872553 3.912149 2.163315 9.626304 3.426644 1.096417 2.179021 9.752229 10.741677 10.938248 11.820440 11.922670 13.526384 5.959676 7.053768 7.894786 5.971683 7.232005 8.995457 7.839956 4.602603 4.670085 5.969155 7.891335 5.005162 2.464027 4.341233 0.000000 10.042217 13.028505 7.972329 5.382317 8.624087 6.244020 7.702808 6.673291 8.559587 8.891721 3.972825 6.213813 3.452254 3.451829 9.624413 2.186175 2.186905 1.094637 9.472344 10.922453 10.621557 11.924707 11.801640 13.178462 5.930186 7.870113 8.187031 6.018472 6.940695 9.568719 8.795443 6.111002 6.267251 7.252076 7.751014 4.332512 4.337659 2.521018 2.521642 0.000000 4.908492 4.662175 4.751198 6.641779 2.640528 6.124922 6.900037 4.599897 6.218816 4.043539 6.780453 7.312856 6.399166 7.698909 2.182980 7.025461 8.213885 7.923768 1.098279 3.445362 2.167645 3.906348 3.431812 4.948249 6.538638 7.886763 7.195383 4.082894 4.419217 6.585937 6.665080 7.032323 8.392559 7.313496 2.290508 5.893280 8.230845 7.040130 9.056851 8.576399 0.000000 2.182798 4.570082 4.157389 7.210089 2.752744 6.544458 6.350791 5.275426 4.934317 2.774617 8.094253 7.225329 8.365495 9.034170 2.174567 9.485809 10.072119 10.298223 3.433011 1.091232 3.930165 2.179393 3.449433 5.868703 7.363312 7.145464 6.699065 5.384365 5.500407 4.774734 5.004267 7.061580 8.272571 6.614035 3.752807 7.887888 9.120240 9.860055 10.853871 11.217981 4.343521 0.000000 6.424298 2.798501 6.923128 9.034115 4.596665 8.546024 9.198507 7.003523 8.324990 5.924339 9.175465 9.568032 8.813136 9.987488 3.446814 9.325073 10.428985 10.133228 2.166377 3.932764 1.094002 3.449233 2.194628 2.589751 8.996970 10.178822 9.476506 6.509206 6.815950 8.543491 8.670153 9.171983 10.658658 9.500812 4.607838 8.339983 10.459973 9.272877 11.184448 10.681788 2.475351 5.023872 0.000000 4.706717 2.566939 6.558827 9.492481 4.679277 8.884442 8.828491 7.493673 7.446959 5.166503 10.216175 9.534047 10.359551 11.080331 3.444700 11.323392 11.976859 12.109135 3.902390 2.175828 3.429713 1.094442 2.163944 4.024970 9.646308 9.651739 9.139990 7.421815 7.589662 7.271303 7.501053 9.224553 10.598565 9.006576 5.501877 9.880531 11.204532 11.587268 12.712449 12.926218 5.000589 2.524067 4.345470 0.000000 7.941971 2.133509 8.852525 11.265642 6.513853 10.668558 11.155115 9.104237 10.161339 7.708024 11.493204 11.755448 11.122678 12.341282 5.194955 11.652033 12.806948 12.495137 4.218493 5.133649 2.869439 4.092271 2.772628 1.108306 11.115476 12.154091 11.340498 8.736728 8.837620 10.193684 10.505871 11.381138 12.858562 11.579935 6.708804 10.580929 12.788284 11.544173 13.561576 13.025462 4.736223 6.136486 2.379335 4.521963 0.000000 7.940683 2.133506 8.853745 11.011031 6.518566 10.638203 11.204923 9.117636 10.172578 7.709031 11.180099 11.350059 10.945690 11.851178 5.198493 11.418281 12.277161 12.084808 4.222688 5.135952 2.873458 4.093468 2.774608 1.108276 11.191789 12.128094 11.560410 8.587159 9.052060 10.347298 10.353328 10.820471 12.430779 11.236635 6.715676 10.568550 12.210695 11.420210 12.921261 12.587360 4.740297 6.138204 2.383691 4.521694 1.809101 0.000000 8.637947 2.047984 9.854605 12.322711 7.532770 11.819268 12.216647 10.276340 11.084125 8.605914 12.616814 12.633819 12.396280 13.370993 6.128182 12.958283 13.881443 13.699548 5.365286 5.730245 3.960546 4.439007 3.329972 1.100119 12.380779 13.156101 12.489094 9.885728 10.148230 11.095731 11.280746 12.167381 13.729229 12.401859 7.876220 11.934188 13.706001 12.945682 14.562124 14.244748 6.045600 6.618063 3.683152 4.499809 1.804539 1.804486 0.000000 C19H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:12,24,18,16,17,13,14,19,20,21,22,7,9,8,15,11,6,23,10,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,23.1/rA:47O1ONNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s3s5;s4;s4;s11;s11;s5;s13;s14;s16s17;s15;s15;s19;s20;s2s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3988072 0.0903708 0.0778181 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= 18145 NPrTT= 92379 LenC2= 14390 LenP2D= 44196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.31D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.72870376033 -1050.64535935001 0.083344410315 -1050.97791355216 -0.332554202145 -1051.02514222104 -0.047228668884 -1051.12827714243 -0.103134921389 -1051.13665678300 -0.008379640572 -1051.13778868269 -0.001131899685 -1051.13795610877 -0.000167426084 -1051.13796569510 -0.000009586324 -1051.13790989567 0.000055799425 -1051.13791041586 -0.000000520193 -1051.13791042328 -0.000000007420 -1051.13791062360 -0.000000200320 -1051.13791064528 -0.000000021677 -1051.13791064601 -0.000000000731 -1051.13791064616 -0.000000000146 -1051.13791064623 -0.000000000073 -1051.13791065 17 1.045899951263e+03 -6.284666166804e+03 2.268920580900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036105. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.05D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.58D+02 3.59D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.31D-01 9.03D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 4.81D-04 2.48D-03. 89 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 6.05D-08 1.59D-05. 8 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.89D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.28D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 664 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.320 2.258 258.428 1.470 -18.989 162.960 463.377 25.915 495.802 0.556 -65.011 308.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5000.800S 2017-11-11T11:10:40.000+01:00 -18.78329 -18.72021 -14.03252 -14.02726 -14.02482 -10.01904 -9.96165 -9.95265 -9.95016 -9.94727 -9.94536 -9.94405 -9.93884 -9.93175 -9.92040 -9.90550 -9.90358 -9.90330 -9.90251 -9.90058 -9.89794 -9.89407 -9.89352 -9.89093 -0.95824 -0.95285 -0.88107 -0.86036 -0.84904 -0.76651 -0.76251 -0.72748 -0.69394 -0.68014 -0.67483 -0.66992 -0.66740 -0.63472 -0.62641 -0.59356 -0.56510 -0.56033 -0.54295 -0.53439 -0.51571 -0.50920 -0.50566 -0.49026 -0.47632 -0.45671 -0.45427 -0.43283 -0.42582 -0.41710 -0.41551 -0.40595 -0.40211 -0.39334 -0.39114 -0.38756 -0.38306 -0.37783 -0.37340 -0.37110 -0.36413 -0.36118 -0.35042 -0.34953 -0.34099 -0.33372 -0.33207 -0.32655 -0.32220 -0.32198 -0.31127 -0.30751 -0.29401 -0.28612 -0.27310 -0.25331 -0.23307 -0.22243 -0.22007 -0.20344 -0.20074 -0.16839 -0.16644 -0.03492 -0.03209 -0.02239 -0.01910 0.02420 0.04202 0.05164 0.05453 0.07072 0.07187 0.08153 0.08568 0.09467 0.09596 0.09985 0.10868 0.10919 0.11401 0.11779 0.12075 0.12862 0.13581 0.13806 0.14350 0.14948 0.15019 0.15608 0.16106 0.16393 0.17076 0.17263 0.17416 0.18308 0.18845 0.19022 0.19827 0.20143 0.20549 0.21150 0.21389 0.21996 0.22597 0.23001 0.23624 0.24314 0.25394 0.25839 0.26662 0.26892 0.27324 0.28043 0.28274 0.28735 0.29456 0.29671 0.30108 0.30289 0.30681 0.31082 0.31589 0.32592 0.33204 0.33805 0.34332 0.34568 0.34838 0.35971 0.36190 0.36573 0.36740 0.36992 0.37733 0.38352 0.38667 0.39060 0.39577 0.39892 0.40304 0.40882 0.41246 0.41571 0.41923 0.42168 0.42810 0.43102 0.43402 0.44181 0.44541 0.44945 0.45633 0.46303 0.46704 0.47944 0.49024 0.49589 0.50439 0.50705 0.51713 0.51840 0.53883 0.55585 0.57542 0.58348 0.60180 0.61175 0.62301 0.62393 0.63024 0.63871 0.64574 0.65407 0.66184 0.66704 0.67880 0.69350 0.72047 0.72950 0.75111 0.76465 0.77447 0.79003 0.79219 0.82726 0.84641 0.86496 0.87666 0.88875 0.90284 0.91187 0.91343 0.92337 0.93467 0.94908 0.95456 0.96418 0.97299 0.98704 0.99426 1.00746 1.01120 1.01736 1.02762 1.04120 1.04795 1.04911 1.05500 1.07406 1.07746 1.09759 1.10069 1.10651 1.11584 1.13808 1.15612 1.16462 1.17797 1.18020 1.20981 1.23540 1.24962 1.26253 1.29582 1.30898 1.33403 1.33705 1.36633 1.37890 1.43033 1.44220 1.48376 1.49708 1.53783 1.59251 1.73920 1.80005 22.28776 22.30496 22.41215 22.49387 22.51818 22.54951 22.55514 22.56291 22.56866 22.57791 22.58450 22.61339 22.63502 22.64195 22.65470 22.69182 22.71810 22.78099 22.78409 31.50278 31.54157 31.56584 41.56724 41.57774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N 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 H -0.314085 -0.266877 -0.189622 -0.160016 -0.507289 -0.157369 -0.537162 -0.422114 -0.350873 0.269006 0.418618 -0.681612 -0.346878 -0.374013 0.484358 -0.245194 -0.229955 -0.267915 -0.465685 -0.320075 -0.330037 -0.353565 0.319836 -0.538294 0.249096 0.249057 0.242004 0.250231 0.230887 0.260879 0.230255 0.238053 0.229362 0.247939 0.321657 0.227313 0.239064 0.218475 0.220120 0.226980 0.211501 0.310917 0.237914 0.247492 0.216899 0.217436 0.243281 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 N C C C C C C C C C C C C C C C C C C C -0.314085 -0.266877 -0.189622 -0.160016 -0.185631 0.091727 -0.046101 0.059004 0.140261 0.269006 0.418618 0.033742 -0.119565 -0.134949 0.484358 -0.026719 -0.009835 -0.040935 -0.254184 -0.009158 -0.092123 -0.106073 0.319836 0.139322 0.00000 1.15470275e+00 8.98523003e-01 -7.54452522e-01 3.10320239e+02 2.25835460e+00 2.58428370e+02 1.47040001e+00 -1.89890222e+01 1.62960395e+02 -10.3687 -5.4918 0.0002 0.0007 0.0008 5.5197 10.0392 20.1578 26.2075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3188 19.9352 26.1311 37.9850 58.9328 69.2270 79.7591 98.1875 112.1805 139.5765 147.2044 165.1775 180.9335 194.1678 206.5626 232.9596 248.4906 255.7480 301.7278 319.8506 347.4930 350.2900 368.0392 376.7945 413.6351 416.5556 436.1359 473.8969 509.0276 515.9999 529.2379 539.1504 543.7065 551.2785 614.2780 630.3108 683.8840 691.8837 699.6316 713.9572 718.9965 743.9780 753.0719 772.9262 795.8335 809.0982 820.6449 840.2448 847.7344 849.6702 864.9138 870.7039 910.3718 937.3879 954.7274 969.7812 975.5850 977.3575 984.8050 989.0868 999.0700 1007.5979 1030.0674 1056.8194 1059.5778 1094.0545 1104.0217 1111.0809 1112.4583 1117.2438 1121.7545 1156.8369 1170.1988 1173.9249 1178.9631 1182.1437 1188.1054 1199.7470 1207.1429 1217.8085 1255.1391 1268.7128 1283.3466 1295.5287 1311.6251 1323.2694 1327.6893 1334.0025 1342.0889 1350.4200 1374.0709 1379.1312 1395.4511 1422.8308 1436.9238 1445.0353 1450.7143 1465.1337 1466.7759 1473.7173 1479.2516 1489.8755 1496.6132 1500.8318 1502.3838 1510.5320 1516.7855 1576.5869 1590.6429 1613.2116 1620.3951 1632.9584 2920.9146 2947.9294 2951.6876 2983.6291 3006.4528 3008.0670 3013.8240 3029.4947 3035.9659 3048.9694 3092.0439 3107.9061 3120.6915 3122.0734 3128.9428 3132.7164 3154.0630 3159.8582 3161.7776 3162.4176 3172.6920 3194.4115 3539.7686 4.4180 4.3928 3.5184 4.3007 3.6320 5.5845 4.5225 3.6057 3.5995 4.3114 2.8012 2.5566 2.8986 3.0874 3.1428 2.6306 1.2112 2.4945 3.2802 3.5618 3.0506 4.4070 4.5120 3.7258 3.0608 2.9327 4.4791 3.7344 3.2441 2.0104 3.6447 3.5306 4.6173 1.4431 6.3615 7.0221 3.3224 1.7805 10.6008 4.8095 3.6330 3.6745 2.0384 4.4618 1.4000 1.2960 2.6660 3.0052 4.1614 1.4808 1.6768 2.8039 1.3849 1.9131 1.3807 2.9224 1.4932 3.1331 1.3051 7.7037 2.8137 1.9071 2.2451 2.1004 2.8863 1.5912 1.8779 1.3474 1.2610 1.3269 1.8168 1.3329 1.2243 1.1065 1.2333 1.2197 3.3092 1.5139 1.1625 2.3778 1.7293 2.2581 1.6364 1.5960 1.3470 2.2878 1.9921 2.0422 1.4789 1.5511 2.7508 6.7462 1.9549 4.2875 1.1707 1.4277 1.7948 1.0787 1.0503 1.0768 1.0972 1.0847 1.8643 1.8689 1.4167 1.4360 1.5687 5.9299 7.7765 4.0621 5.8860 6.3468 1.0651 1.0408 1.0334 1.0662 1.0946 1.1005 1.0803 1.0763 1.1036 1.0938 1.1017 1.0894 1.0987 1.0847 1.0890 1.0914 1.0919 1.0909 1.0928 1.0945 1.0981 1.0951 1.0755 0.0002 0.0010 0.0014 0.0037 0.0074 0.0158 0.0170 0.0205 0.0267 0.0495 0.0358 0.0411 0.0559 0.0686 0.0790 0.0841 0.0441 0.0961 0.1759 0.2147 0.2170 0.3186 0.3601 0.3117 0.3085 0.2998 0.5020 0.4941 0.4952 0.3154 0.6015 0.6047 0.8042 0.2584 1.4143 1.6437 0.9155 0.5022 3.0572 1.4444 1.1065 1.1983 0.6811 1.5705 0.5224 0.4999 1.0578 1.2501 1.7620 0.6299 0.7390 1.2524 0.6762 0.9904 0.7415 1.6193 0.8373 1.7633 0.7457 4.4403 1.6547 1.1408 1.4035 1.3821 1.9092 1.1221 1.3486 0.9801 0.9195 0.9759 1.3470 1.0510 0.9877 0.8984 1.0100 1.0042 2.7522 1.2839 0.9981 2.0777 1.6051 2.1415 1.5880 1.5782 1.3654 2.3602 2.0690 2.1413 1.5695 1.6666 3.0601 7.5600 2.2429 5.1140 1.4241 1.7564 2.2256 1.3642 1.3313 1.3779 1.4145 1.4186 2.4603 2.4803 1.8840 1.9304 2.1264 8.6842 11.5926 6.2286 9.1056 9.9714 5.3539 5.3292 5.3046 5.5922 5.8291 5.8670 5.7811 5.8199 5.9932 5.9908 6.2062 6.1999 6.3040 6.2295 6.2818 6.3104 6.3998 6.4176 6.4364 6.4491 6.5128 6.5841 7.9399 0.4280 0.5447 3.2480 1.4150 0.2026 3.8208 0.9586 7.6439 4.8489 1.6183 0.5680 1.8020 1.7011 1.2617 3.1741 5.3401 0.1027 0.9353 7.6200 8.0365 0.6180 1.6972 5.4602 1.5539 0.0253 0.0529 0.8093 4.0311 14.0718 58.0567 3.6171 2.7790 33.7213 19.7492 0.2780 1.7786 2.5535 44.0831 20.0618 3.8158 0.0064 0.9559 90.8843 0.4437 40.0126 0.5408 1.8530 3.0968 6.3135 62.8205 8.3341 4.2140 0.7519 4.9604 0.4894 7.9991 1.6429 24.0317 2.2076 42.9348 13.3935 25.6555 18.7307 4.4346 4.5402 6.3631 20.6910 14.5460 0.2722 20.1540 29.9035 1.0670 6.9180 1.5973 96.9201 6.3204 21.5011 23.5975 17.5157 271.4069 10.3244 12.0408 115.4315 23.2882 0.5238 67.9139 182.4074 38.0167 24.1538 38.1346 28.8151 406.5365 37.0576 27.6878 17.7357 11.2899 7.7042 47.5547 12.7243 134.3949 38.3237 25.3252 76.9767 58.1110 81.7582 350.1843 362.1353 11.0944 45.7853 374.3144 86.5499 12.1065 43.5337 78.3558 80.2776 42.3865 18.9637 36.0932 9.2108 38.5142 55.2688 41.9053 28.9938 29.7173 25.8725 8.8292 11.9006 13.0448 45.8878 8.7488 9.9413 31.4266 4.2840 9.3358 7.9440 8 8 7 7 7 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 1 -0.04 0.01 0.00 -0.08 -0.06 -0.11 -0.02 0.05 0.09 0.05 0.00 -0.02 -0.03 0.04 0.10 -0.03 0.05 0.01 -0.05 0.05 -0.02 -0.03 0.07 0.12 -0.01 0.05 0.05 -0.03 0.03 0.06 0.07 -0.01 -0.02 0.15 -0.05 -0.05 -0.01 0.04 0.03 0.18 -0.06 -0.07 -0.04 0.01 0.05 0.01 0.03 0.02 0.19 -0.07 -0.07 0.11 -0.03 -0.03 -0.04 0.02 0.09 -0.06 -0.02 -0.04 -0.05 0.00 0.04 -0.07 -0.05 -0.10 -0.07 -0.04 -0.05 -0.08 -0.05 -0.07 -0.09 0.07 -0.01 -0.03 0.02 -0.09 -0.12 0.08 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