Gaussian 09 GINC-KIMIK2077 CBGUSER 000146965 EM64L-G09RevD.01 2-Oct-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 272.2160999999998 0 1 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15154.inp" -scrdir="/scratch/" chk=000146965.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 4 8 13 17 40 20 22 5 9 10 6 23 24 7 25 26 8 11 12 27 28 29 30 31 32 13 15 14 16 14 33 34 35 36 37 38 39 18 41 42 19 20 21 43 44 22 45 46 1.4714 1.3819 1.4373 1.4981 1.0304 1.355 1.3597 1.5368 1.5268 1.529 1.5313 1.1091 1.1044 1.5032 1.1113 1.1109 1.4048 1.4082 1.4134 1.0975 1.0973 1.0932 1.098 1.0971 1.0934 1.4168 1.4972 1.3941 1.492 1.4089 1.0883 1.0994 1.1004 1.0999 1.1027 1.0971 1.0986 1.5043 1.1183 1.1139 1.4003 1.4125 1.398 1.0898 1.0989 1.4037 1.0872 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 4 13 13 17 20 1 1 1 5 5 9 4 4 4 6 6 23 5 5 5 7 7 25 6 6 8 1 1 7 4 4 4 27 27 28 4 4 4 30 30 31 7 7 13 8 8 14 2 2 11 12 12 13 11 11 11 34 34 35 12 12 12 37 37 38 2 2 2 18 18 41 17 17 19 18 18 21 3 3 18 19 19 22 3 3 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 17 40 40 22 5 9 10 9 10 10 6 23 24 23 24 24 7 25 26 25 26 26 8 11 11 7 12 12 27 28 29 28 29 29 30 31 32 31 32 32 13 15 15 14 16 16 11 14 14 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 41 42 41 42 42 19 20 20 21 43 43 18 44 44 22 45 45 21 46 46 117.8362 115.6087 112.0526 110.7029 118.1524 109.2689 107.6999 101.3914 113.3973 112.0837 112.1863 111.5593 108.9853 110.222 109.3068 110.4322 106.1754 112.3264 109.1607 110.3361 110.124 108.9881 105.6941 119.632 121.0554 119.3103 123.7374 114.2914 121.9512 111.3895 110.8837 111.9319 106.3135 108.0436 108.0423 110.8174 111.3015 111.6501 106.3042 108.0748 108.4842 119.2961 119.6011 121.0962 118.1167 120.8077 121.0754 120.4602 119.1585 120.1755 121.1459 118.8923 119.9416 113.1747 110.508 111.7276 107.0342 106.5341 107.5603 111.3589 111.8804 111.0317 107.4672 106.9465 107.93 110.0792 107.3219 112.389 109.4972 111.1248 106.2559 121.4291 120.2721 118.2961 119.3781 120.5556 120.0663 122.7645 116.4795 120.7553 118.7921 120.6896 120.5183 122.6161 115.9512 121.4327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 17 17 40 40 13 13 13 40 40 40 22 22 20 20 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 11 11 6 6 8 8 1 1 7 7 7 7 15 15 7 7 7 13 13 13 8 8 16 16 8 8 8 14 14 14 2 2 11 11 2 2 41 41 42 42 17 17 20 20 17 17 19 19 18 18 43 43 19 19 45 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 4 4 4 8 8 13 13 13 13 17 17 17 17 17 17 20 20 22 22 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 9 10 7 12 11 14 11 14 18 41 42 18 41 42 18 44 21 46 6 23 24 6 23 24 6 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 25 26 7 25 26 7 25 26 8 11 8 11 8 11 1 12 1 12 13 15 13 15 14 16 14 16 2 14 2 14 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 12 33 12 33 19 20 19 20 19 20 21 43 21 43 3 44 3 44 22 45 22 45 3 46 3 46 -43.5845 79.9982 -162.0552 16.4747 -165.1261 143.0405 -42.1627 14.9327 -170.2705 -160.073 80.8328 -35.6298 -31.2995 -150.3938 93.1436 0.1813 179.8649 -0.2247 179.7842 57.7144 -63.0749 -179.2228 -62.4306 176.7801 60.6323 169.2841 48.4948 -67.653 -62.2736 55.9117 176.6411 58.7587 176.9441 -62.3266 -173.0089 -54.8236 65.9057 -57.1295 60.9449 -177.663 -173.5549 -55.4805 65.9116 57.5225 175.5968 -63.011 -44.6173 -167.0591 77.2077 75.9839 -46.4579 -162.1911 -167.5603 69.9979 -45.7353 16.9528 -163.6036 138.848 -41.7084 -105.6368 73.8068 -2.0549 179.6647 178.4917 0.2114 -179.1004 -0.0253 0.345 179.4201 -178.7871 1.0478 -0.356 179.4789 173.9916 -0.7522 -5.0693 -179.813 160.8941 -79.0835 40.6402 -20.0479 99.9745 -140.3018 -0.0602 -178.4273 -179.8946 1.7383 12.9795 133.269 -106.0774 -167.1905 -46.901 73.7526 -174.1981 4.152 0.6139 178.9639 122.645 -57.963 -119.5985 59.7935 -2.524 176.868 179.1578 -0.7583 -0.2458 179.838 -179.3587 0.9708 0.0521 -179.6184 0.2065 -179.8068 -179.8769 0.1097 0.0325 -179.9768 -179.9542 0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13630 LenP2D= 42608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00081 0.00174 0.00291 0.00359 0.00387 0.00430 0.00605 0.00832 0.00957 0.01459 0.01464 0.01514 0.01584 0.01634 0.01899 0.01991 0.01999 0.02026 0.02071 0.02075 0.02092 0.02102 0.02128 0.02193 0.02300 0.03023 0.03447 0.03729 0.04279 0.04954 0.05050 0.05541 0.05616 0.05675 0.05680 0.05765 0.05968 0.06566 0.07042 0.07107 0.07348 0.07403 0.08160 0.08202 0.09396 0.09506 0.09768 0.11432 0.12807 0.14278 0.15287 0.15738 0.15919 0.15971 0.15992 0.15994 0.15997 0.15999 0.16001 0.16002 0.16007 0.16017 0.16027 0.16070 0.16091 0.16126 0.16173 0.16959 0.17406 0.20431 0.21862 0.22016 0.22826 0.23342 0.23496 0.23708 0.24460 0.24802 0.24878 0.25049 0.25628 0.26757 0.28221 0.28793 0.29537 0.29722 0.31417 0.31621 0.32078 0.32351 0.32380 0.32501 0.32572 0.32755 0.32995 0.33210 0.33340 0.33456 0.33718 0.33801 0.33858 0.33899 0.33926 0.33970 0.33990 0.34005 0.34144 0.34160 0.34374 0.34454 0.34735 0.35015 0.35033 0.35332 0.37644 0.38342 0.39996 0.40876 0.41044 0.42660 0.43202 0.43804 0.44314 0.45027 0.45585 0.46174 0.46740 0.48126 0.53011 0.53488 0.60304 RFO step: Lambda=-9.06128106D-08. 1 2 3 0.00149088 0.00000208 0.00000000 0.00000137 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.83482 2.68272 2.66845 2.76778 1.92718 2.57975 2.58433 2.92129 2.91823 2.90052 2.91602 2.09217 2.09076 2.88502 2.09032 2.09709 2.68787 2.68733 2.68113 2.08526 2.08596 2.08984 2.08605 2.08599 2.08824 2.70272 2.87376 2.66366 2.86325 2.68600 2.06886 2.09965 2.09464 2.07937 2.08962 2.08577 2.08945 2.87480 2.09800 2.10871 2.67474 2.68534 2.67106 2.07204 2.07164 2.67050 2.06844 2.07116 2.04573 2.13947 2.05022 2.02337 2.04720 1.88511 1.89169 1.81321 1.96917 1.95011 1.94589 1.95464 1.88008 1.91316 1.91417 1.92332 1.87633 1.95668 1.89596 1.91736 1.92022 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0.00050 0.00042 0.00043 0.00003 0.00022 0.00000 -0.00004 0.00008 0.00011 0.00007 0.00006 0.00008 0.00005 0.00001 0.00004 0.00001 0.00016 0.00018 0.00015 0.00017 0.00019 0.00016 0.00020 0.00022 0.00019 -0.00017 -0.00012 -0.00017 -0.00012 -0.00006 -0.00011 -0.00020 -0.00014 -0.00019 -0.00008 -0.00010 -0.00014 -0.00012 -0.00014 -0.00018 -0.00008 -0.00010 -0.00014 0.00003 0.00007 0.00007 0.00011 0.00011 0.00015 0.00000 -0.00005 -0.00004 -0.00009 0.00003 0.00009 0.00007 0.00013 -0.00005 -0.00011 0.00000 -0.00006 -0.00007 0.00003 -0.00013 -0.00003 -0.00096 -0.00088 -0.00089 -0.00090 -0.00082 -0.00083 0.00010 0.00013 0.00016 0.00019 -0.00125 -0.00116 -0.00126 -0.00132 -0.00123 -0.00132 -0.00002 -0.00004 -0.00012 -0.00014 0.00067 0.00043 0.00082 0.00057 0.00083 0.00058 -0.00016 -0.00006 0.00007 0.00017 0.00017 -0.00003 -0.00007 -0.00027 -0.00004 0.00003 -0.00014 -0.00007 0.00000 0.00004 -0.00007 -0.00003 0.00012 -0.00003 0.00021 0.00032 0.00007 0.00002 0.00009 0.00014 0.00014 -0.00003 0.00006 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0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00028 -0.00014 -0.00018 0.00039 0.00028 -0.00044 -0.00052 0.00314 0.00307 0.00115 0.00121 0.00101 -0.00239 -0.00233 -0.00252 0.00002 0.00006 0.00004 -0.00007 0.00019 0.00030 0.00015 0.00009 0.00019 0.00005 0.00009 0.00019 0.00005 0.00024 0.00040 0.00026 0.00027 0.00043 0.00028 0.00027 0.00043 0.00028 -0.00037 -0.00016 -0.00032 -0.00025 -0.00003 -0.00019 -0.00034 -0.00012 -0.00028 -0.00010 -0.00020 -0.00029 -0.00028 -0.00038 -0.00047 -0.00006 -0.00017 -0.00026 0.00015 0.00003 0.00029 0.00016 0.00040 0.00028 -0.00032 -0.00020 -0.00020 -0.00007 0.00013 0.00013 0.00001 0.00000 0.00013 0.00001 0.00002 -0.00010 0.00004 0.00011 0.00004 0.00012 -0.00173 -0.00192 -0.00174 -0.00173 -0.00192 -0.00174 0.00011 0.00016 0.00023 0.00028 -0.00212 -0.00193 -0.00215 -0.00224 -0.00205 -0.00227 -0.00010 -0.00015 -0.00017 -0.00022 0.00140 0.00112 0.00121 0.00094 0.00159 0.00132 -0.00019 -0.00003 0.00007 0.00023 0.00019 0.00015 -0.00008 -0.00012 -0.00002 0.00002 -0.00018 -0.00014 -0.00003 0.00008 -0.00008 0.00003 2.83493 2.68270 2.66866 2.76810 1.92725 2.57977 2.58443 2.92143 2.91838 2.90049 2.91607 2.09214 2.09076 2.88513 2.09027 2.09708 2.68792 2.68731 2.68112 2.08523 2.08596 2.08990 2.08605 2.08600 2.08828 2.70272 2.87380 2.66365 2.86335 2.68599 2.06889 2.09972 2.09463 2.07937 2.08956 2.08579 2.08951 2.87485 2.09783 2.10864 2.67477 2.68538 2.67109 2.07207 2.07162 2.67046 2.06845 2.07116 2.04563 2.13895 2.04982 2.02302 2.04711 1.88503 1.89175 1.81318 1.96930 1.95006 1.94584 1.95463 1.87996 1.91316 1.91416 1.92330 1.87652 1.95660 1.89607 1.91723 1.92029 1.92110 1.84934 2.08311 2.11536 2.08471 2.15714 2.00455 2.12111 1.94432 1.91868 1.93194 1.88227 1.89199 1.89316 1.92327 1.92926 1.92907 1.88823 1.89485 1.89822 2.08689 2.12902 2.06723 2.06545 2.09765 2.12007 2.08199 2.11537 2.08565 2.12175 2.06112 2.10030 1.95722 1.93336 1.96352 1.86851 1.86471 1.87132 1.93845 1.93843 1.94170 1.89556 1.85175 1.89509 1.94113 1.89166 1.96172 1.90586 1.90841 1.85226 2.12365 2.10954 2.04986 2.08519 2.09478 2.10321 2.16441 2.02527 2.09350 2.07075 2.11432 2.09810 2.14903 2.02187 2.11229 -0.78372 1.35516 -2.85675 0.27510 -2.89573 3.11530 -0.04607 0.38724 -2.77414 3.00493 0.90967 -1.13188 -0.54433 -2.63959 1.60205 0.00186 -3.13956 -0.00220 3.13924 1.05427 -1.05188 -3.08861 -1.03638 3.14066 1.10392 3.03791 0.93176 -1.10497 -1.00598 1.07949 -3.11252 1.08080 -3.11692 -1.02575 -2.99124 -0.90577 1.18540 -0.99282 1.09346 -3.08722 -3.02067 -0.93438 1.16812 1.04091 3.12720 -1.05348 -0.80210 -2.92798 1.33964 1.28408 -0.84181 -2.85736 -2.93663 1.22067 -0.79489 0.26668 -2.87460 2.37865 -0.76263 -1.87287 1.26904 0.00593 -3.10455 -3.13597 0.03674 3.10172 -0.04952 -0.03956 3.09239 -3.11964 0.01483 -0.00661 3.12786 3.13543 0.01328 0.00314 -3.11901 1.97161 -2.22518 -0.13099 -1.17952 0.90687 3.00106 -0.02066 3.11653 3.12816 -0.01784 1.01908 3.13061 -1.03942 -2.12986 -0.01833 2.09482 -3.10440 0.04169 0.01737 -3.11972 2.26897 -0.89091 -1.92739 1.19591 0.09228 -3.06761 3.11862 -0.02439 -0.00528 3.13489 -3.12218 0.01923 0.00187 -3.13990 0.00502 -3.14110 -3.13515 0.00192 -0.00121 3.14054 -3.13833 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.006841 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.783359e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 4 8 13 17 40 20 22 5 9 10 6 23 24 7 25 26 8 11 12 27 28 29 30 31 32 13 15 14 16 14 33 34 35 36 37 38 39 18 41 42 19 20 21 43 44 22 45 46 1.5001 1.4196 1.4121 1.4646 1.0198 1.3651 1.3676 1.5459 1.5443 1.5349 1.5431 1.1071 1.1064 1.5267 1.1062 1.1097 1.4224 1.4221 1.4188 1.1035 1.1038 1.1059 1.1039 1.1039 1.105 1.4302 1.5207 1.4095 1.5152 1.4214 1.0948 1.1111 1.1084 1.1004 1.1058 1.1037 1.1057 1.5213 1.1102 1.1159 1.4154 1.421 1.4135 1.0965 1.0963 1.4132 1.0946 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 4 13 13 17 20 1 1 1 5 5 9 4 4 4 6 6 23 5 5 5 7 7 25 6 6 8 1 1 7 4 4 4 27 27 28 4 4 4 30 30 31 7 7 13 8 8 14 2 2 11 12 12 13 11 11 11 34 34 35 12 12 12 37 37 38 2 2 2 18 18 41 17 17 19 18 18 21 3 3 18 19 19 22 3 3 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 17 40 40 22 5 9 10 9 10 10 6 23 24 23 24 24 7 25 26 25 26 26 8 11 11 7 12 12 27 28 29 28 29 29 30 31 32 31 32 32 13 15 15 14 16 16 11 14 14 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 41 42 41 42 42 19 20 20 21 43 43 18 44 44 22 45 45 21 46 46 117.2117 122.5824 117.4687 115.9305 117.2959 108.0087 108.3858 103.8892 112.8253 111.733 111.4912 111.9928 107.7209 109.6163 109.6741 110.1981 107.5058 112.1095 108.6306 109.8564 110.0208 110.0734 105.9544 119.3527 121.205 119.4423 123.5919 114.8539 121.5326 111.4005 109.9369 110.7026 107.8365 108.3981 108.469 110.1921 110.54 110.5407 108.1786 108.5642 108.76 119.5723 121.9814 118.4441 118.3429 120.1898 121.466 119.2925 121.1982 119.4998 121.5643 118.0961 120.3391 112.1497 110.7808 112.5031 107.0574 106.8337 107.206 111.0708 111.0691 111.2543 108.5931 106.0914 108.5865 111.2125 108.3957 112.4081 109.1975 109.3477 106.1067 121.685 120.8568 117.4506 119.4725 120.0213 120.5061 124.007 116.0362 119.9568 118.6447 121.1423 120.2124 123.1285 115.8463 121.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 4 4 17 17 40 40 13 13 13 40 40 40 22 22 20 20 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 11 11 6 6 8 8 1 1 7 7 7 7 15 15 7 7 7 13 13 13 8 8 16 16 8 8 8 14 14 14 2 2 11 11 2 2 41 41 42 42 17 17 20 20 17 17 19 19 18 18 43 43 19 19 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 4 4 4 8 8 13 13 13 13 17 17 17 17 17 17 20 20 22 22 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 9 10 7 12 11 14 11 14 18 41 42 18 41 42 18 44 21 46 6 23 24 6 23 24 6 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 25 26 7 25 26 7 25 26 8 11 8 11 8 11 1 12 1 12 13 15 13 15 14 16 14 16 2 14 2 14 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 12 33 12 33 19 20 19 20 19 20 21 43 21 43 3 44 3 44 22 45 22 45 3 46 3 -44.8877 77.6532 -163.6691 15.7394 -165.9288 178.5188 -2.6103 22.007 -159.1221 172.1037 52.0508 -64.9099 -31.051 -151.1039 91.9355 0.1051 -179.8873 -0.128 179.8691 60.3943 -60.2853 -176.9731 -59.3853 179.9352 63.2474 174.0544 53.3749 -63.3129 -57.6521 61.8273 -178.3492 61.9098 -178.6107 -58.7872 -171.401 -51.9215 67.902 -56.8634 62.6597 -176.8665 -173.0573 -53.5342 66.9396 59.6593 179.1824 -60.3438 -45.9515 -167.7497 76.7727 73.5881 -48.2101 -163.6877 -168.253 69.9488 -45.5288 15.271 -164.704 136.2705 -43.7046 -107.3302 72.6948 0.3578 -177.8662 -179.6668 2.1092 177.7079 -2.8446 -2.2671 177.1804 -178.7493 0.8493 -0.3797 179.2189 179.6446 0.7542 0.1776 -178.7128 113.0641 -127.3839 -7.4052 -67.4824 52.0696 172.0483 -1.1898 178.555 179.217 -1.0382 58.5105 179.4813 -59.4311 -121.9037 -0.933 120.1546 -177.8636 2.3972 1.005 -178.7342 129.9225 -51.1097 -110.5008 68.467 5.1958 -175.8364 178.6946 -1.3958 -0.3069 179.6027 -178.8987 1.0935 0.1115 -179.8963 0.2888 -179.9727 -179.6204 0.1181 -0.0675 179.9355 -179.8085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600453 0.000000 9.888282 4.291642 0.000000 1.471430 6.488548 10.755280 0.000000 2.453436 6.256725 10.391388 1.536805 0.000000 2.920089 5.010183 9.022381 2.536949 1.531288 0.000000 2.457507 3.755438 7.955439 2.874052 2.520585 1.503211 0.000000 1.381866 4.222624 8.512810 2.444086 2.813203 2.514224 1.404808 0.000000 2.421230 6.758486 10.927738 1.526818 2.560564 3.076672 3.419629 3.106842 0.000000 2.321977 7.800954 12.086196 1.528973 2.542900 3.892648 4.258688 3.615888 2.536141 0.000000 3.719983 2.477428 6.576381 4.275792 3.826732 2.535055 1.408164 2.427596 4.670947 5.657186 0.000000 2.348269 3.740130 7.896124 3.690208 4.213453 3.829695 2.464318 1.413441 4.202071 4.654183 2.842295 0.000000 4.167825 1.437264 5.725582 5.085155 4.940216 3.826675 2.437775 2.789177 5.451511 6.369990 1.416804 2.441335 0.000000 3.627461 2.454374 6.514323 4.839873 5.080657 4.316918 2.814098 2.407987 5.248946 5.940477 2.449294 1.394057 1.408899 0.000000 4.968400 2.921104 6.306677 5.213011 4.410914 2.923186 2.511408 3.797853 5.514597 6.624580 1.497156 4.339413 2.537693 3.827495 0.000000 2.746219 4.965008 8.889859 4.187354 5.072947 5.038174 3.827507 2.526632 4.675876 4.749458 4.334195 1.491967 3.812777 2.513264 5.831298 0.000000 6.405964 1.498086 3.792131 7.479194 7.321090 6.210313 4.872959 5.084173 7.890143 8.654251 3.716173 4.293285 2.484204 2.924790 4.235548 5.236330 0.000000 7.815136 2.460575 2.429546 8.804909 8.502040 7.280210 6.070321 6.467307 9.186064 10.025366 4.777790 5.772810 3.750480 4.403766 4.886936 6.739803 1.504266 0.000000 8.592056 3.574443 2.811097 9.577310 9.148502 7.981127 6.852387 7.282802 10.122185 10.718659 5.595991 6.638229 4.700531 5.341894 5.587249 7.572158 2.533816 1.400257 0.000000 8.586749 3.017136 1.355019 9.499236 9.222564 7.897855 6.745379 7.218433 9.677950 10.813324 5.400339 6.557553 4.443881 5.173428 5.333290 7.542745 2.529829 1.412461 2.414714 0.000000 9.924732 4.717825 2.424263 10.856261 10.355147 9.122529 8.073915 8.597481 11.355514 12.034669 6.762126 7.992841 5.950737 6.675568 6.541980 8.945597 3.807611 2.415701 1.397963 2.755727 0.000000 10.476530 4.972251 1.359740 11.360754 10.894672 9.564425 8.531801 9.110581 11.687378 12.632789 7.157027 8.510231 6.349074 7.141642 6.831898 9.497204 4.264450 2.761001 2.411454 2.328862 1.403749 0.000000 2.718394 6.450641 10.539156 2.168181 1.109136 2.167511 2.901789 3.091063 3.502563 2.692764 4.109618 4.373381 5.139297 5.231997 4.710040 5.160489 7.355265 8.525932 9.023254 9.386526 10.245562 10.916056 0.000000 3.414958 7.154917 11.197354 2.180573 1.104429 2.178393 3.464808 3.869467 2.826335 2.860388 4.685634 5.278125 5.896408 6.126393 5.027568 6.105947 8.291501 9.411427 10.050585 10.071052 11.208174 11.708715 1.769871 0.000000 3.843437 5.120514 8.879383 3.482041 2.167227 1.111290 2.155016 3.340010 4.135500 4.675802 2.736246 4.547568 4.108692 4.829199 2.648035 5.829699 6.283492 7.196358 7.746502 7.851369 8.811142 9.302176 2.409093 2.575939 0.000000 3.518078 5.275611 9.144289 2.937593 2.182077 1.110949 2.140230 3.136224 2.910634 4.362736 2.926739 4.384100 4.218142 4.794753 3.063998 5.587303 6.616787 7.619243 8.434069 8.052777 9.508762 9.799648 3.078021 2.440235 1.771182 0.000000 2.704519 5.975275 10.040468 2.181303 2.824327 2.747691 2.930726 2.876913 1.097543 3.491892 3.984760 3.907131 4.767098 4.727227 4.754542 4.622290 7.199519 8.431111 9.434940 8.815541 10.619659 10.857894 3.842532 3.185812 3.821316 2.336505 0.000000 2.645723 7.156067 11.311504 2.174759 3.510000 4.048006 4.108404 3.471044 1.097265 2.758581 5.302554 4.280563 5.856224 5.417106 6.298348 4.425439 8.193549 9.551212 10.542739 10.024836 11.806537 12.120382 4.327650 3.838591 5.135177 3.917487 1.756459 0.000000 3.392311 7.619862 11.721481 2.184744 2.858013 3.507234 4.201977 4.100149 1.093202 2.858884 5.434231 5.266755 6.352761 6.272009 6.070849 5.758987 8.820581 10.062196 10.984358 10.510230 12.180817 12.484708 3.841284 2.683360 4.443077 3.156815 1.772842 1.772602 0.000000 2.531870 8.122296 12.407802 2.176405 3.495847 4.691892 4.812050 3.909286 2.778966 1.098033 6.169261 4.694792 6.694142 6.059769 7.274877 4.468777 8.901081 10.331115 11.084758 11.098083 12.430065 13.005805 3.693619 3.874022 5.571924 5.091138 3.759419 2.548090 3.209209 0.000000 2.571694 7.861346 12.107601 2.181801 2.774817 4.140964 4.427609 3.772774 3.492253 1.097137 5.771052 4.726216 6.435829 5.984341 6.748430 4.784198 8.584233 9.943408 10.510580 10.849423 11.837182 12.545408 2.462906 3.204925 4.748340 4.833288 4.333767 3.757223 3.871561 1.756641 0.000000 3.314253 8.637752 12.902302 2.183282 2.860090 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0.81417 0.72092 0.64876 0.88401 0.88374 0.91167 0.11389 0.13189 0.19718 1.17420 0.81415 0.71818 0.65669 0.87837 0.90038 0.91547 0.09527 0.17271 0.21905 1.17425 0.81386 0.74590 0.35033 0.91732 0.89730 0.82017 -0.14843 -0.08288 0.23223 1.17430 0.81372 0.76166 0.36162 0.77590 0.95925 0.84779 0.01678 0.16414 0.20241 1.17420 0.81425 0.72583 0.69403 0.93191 0.93323 0.87092 0.23606 0.24340 0.13584 1.17421 0.81421 0.72742 0.69882 0.89027 0.92370 0.91521 0.17164 0.22252 0.21955 1.17426 0.81385 0.74277 0.42785 0.91468 0.88970 0.82079 -0.04268 -0.07842 0.23058 1.17430 0.81386 0.75028 0.39571 0.92420 0.90277 0.78923 -0.18868 -0.13107 0.22573 1.17434 0.81388 0.75857 0.35782 0.82709 0.94467 0.81600 -0.06103 -0.06734 0.19761 1.17426 0.81396 0.74296 0.55746 0.92804 0.91572 0.81603 0.09991 0.20587 0.27705 1.17414 0.81426 0.72153 0.72973 0.92150 0.90056 0.92753 0.20691 0.17717 0.24240 1.17414 0.81429 0.72216 0.71870 0.94784 0.88399 0.92249 0.26238 0.17192 0.22280 1.17429 0.81414 0.72750 0.71942 0.84684 0.88971 0.90919 0.06624 0.14646 0.18908 1.17436 0.81391 0.75562 0.39574 0.89608 0.78130 0.92638 -0.12712 0.17001 -0.20604 1.17439 0.81403 0.75771 0.52334 0.91028 0.76812 0.94233 0.07926 0.20808 0.19499 1.17440 0.81403 0.76166 0.55240 0.86123 0.77076 0.96004 0.16180 0.20868 0.21008 1.17438 0.81412 0.75768 0.49246 0.90677 0.77943 0.94001 0.03419 0.21713 0.06945 1.17442 0.81419 0.76822 0.49935 0.92686 0.77815 0.88190 0.15639 0.20996 0.13400 0.51144 0.26788 0.51371 0.27303 0.51208 0.26980 0.51149 0.26299 0.51402 0.24195 0.51144 0.25382 0.51408 0.26893 0.51152 0.25702 0.51236 0.25528 0.51465 0.27956 0.52093 0.24044 0.51845 0.27424 0.50996 0.24370 0.51303 0.26206 0.50683 0.23308 0.51320 0.26655 0.51108 0.26134 0.50302 0.24568 0.51004 0.27501 0.51171 0.26962 0.51800 0.22939 0.51345 0.21313 0.51711 0.24771 0.51633 0.24070 -1.8388 -1.7897 -2.4818 3.5698 -128.7101 -126.3125 -133.1194 5.4101 -18.2741 0.8353 0.6705 3.0682 -3.7387 5.4101 -18.2741 0.8353 -56.3562 16.5434 -18.8640 4.6053 -36.4577 -89.8350 9.0630 3.3180 1.8198 8.5978 -11828.1919 -1451.8528 -603.1983 -7.9987 -575.8022 80.9631 64.4858 19.8796 61.7070 -2266.7519 -2169.0944 -348.9950 93.5293 31.5288 29.8877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656194 0.000000 9.789303 4.304878 0.000000 1.500120 6.541259 10.560280 0.000000 2.464548 6.267919 10.255910 1.545880 0.000000 2.959887 5.022079 8.833132 2.560764 1.543089 0.000000 2.504567 3.749879 7.791914 2.916805 2.546616 1.526688 0.000000 1.419637 4.239318 8.392732 2.492669 2.833286 2.546126 1.422360 0.000000 2.469102 6.794453 10.474543 1.544262 2.574223 3.067982 3.422336 3.146535 0.000000 2.389907 7.897803 12.004101 1.534887 2.550058 3.922435 4.335808 3.709930 2.545065 0.000000 3.782946 2.452697 6.421968 4.330181 3.868798 2.569578 1.422074 2.456401 4.669967 5.752646 0.000000 2.391963 3.762523 7.837794 3.750942 4.235579 3.864362 2.479293 1.418795 4.270096 4.773354 2.863886 0.000000 4.244483 1.412081 5.647760 5.161767 4.989428 3.875356 2.464819 2.827504 5.494751 6.495922 1.430216 2.470744 0.000000 3.687963 2.468523 6.492881 4.911102 5.113632 4.357870 2.831998 2.428714 5.314580 6.068165 2.463302 1.409546 1.421369 0.000000 5.077080 2.847389 6.038367 5.314988 4.524879 3.019228 2.574048 3.867205 5.531945 6.762197 1.520730 4.383688 2.535748 3.843674 0.000000 2.777552 5.019716 8.886152 4.251265 5.099095 5.086329 3.861786 2.543763 4.774881 4.875923 4.378952 1.515165 3.864822 2.551897 5.898746 0.000000 6.548134 1.464645 3.838152 7.614790 7.504906 6.363940 4.987657 5.182415 7.869696 8.889100 3.817066 4.347061 2.523224 2.937666 4.307502 5.289049 0.000000 7.972107 2.464118 2.460260 8.949047 8.731884 7.466921 6.208055 6.579826 9.116044 10.281758 4.902124 5.833485 3.804389 4.427803 4.987103 6.793390 1.521280 0.000000 9.051180 3.638132 2.839748 10.091121 9.827341 8.603911 7.347738 7.677276 10.374462 11.363680 6.054624 6.858638 4.941549 5.456410 6.103378 7.708532 2.565084 1.415412 0.000000 8.453043 2.998286 1.365146 9.273207 9.029030 7.652797 6.527464 7.058364 9.233382 10.696292 5.182472 6.473584 4.318652 5.129450 4.992978 7.528891 2.559515 1.421022 2.424268 0.000000 10.347834 4.791571 2.445342 11.324100 11.002335 9.703192 8.524301 8.954712 11.531921 12.642735 7.173586 8.191888 6.164017 6.783216 7.009361 9.072547 3.852624 2.443343 1.413465 2.766089 0.000000 10.632498 5.016484 1.367571 11.489926 11.151641 9.761702 8.674340 9.224389 11.530575 12.889167 7.287351 8.574622 6.415438 7.180613 6.940003 9.551595 4.307600 2.787315 2.431049 2.333703 1.413167 0.000000 2.676317 6.421973 10.544248 2.158095 1.107131 2.181100 2.907998 3.061976 3.507148 2.712823 4.143921 4.335390 5.157309 5.211842 4.845361 5.114593 7.598132 8.859825 9.842077 9.305865 11.056869 11.332296 0.000000 3.429346 7.171784 11.011218 2.182248 1.106381 2.187262 3.493286 3.897405 2.847573 2.821836 4.727937 5.309907 5.949890 6.167754 5.140321 6.142608 8.466502 9.629168 10.745626 9.832076 11.871593 11.948564 1.785141 0.000000 3.866724 5.113113 8.801486 3.495326 2.166858 1.106150 2.170407 3.354530 4.122470 4.695846 2.777219 4.560006 4.147261 4.849380 2.785886 5.852813 6.507524 7.496444 8.543562 7.692486 9.586477 9.660606 2.424538 2.573309 0.000000 3.568598 5.331173 8.805046 2.950268 2.185389 1.109732 2.173770 3.190334 2.887441 4.357279 2.967195 4.453268 4.293282 4.873858 3.134838 5.672242 6.704211 7.699349 8.924812 7.685063 9.939744 9.842324 3.085712 2.438937 1.769153 0.000000 2.715442 5.975068 9.474418 2.201355 2.862204 2.756238 2.901901 2.867856 1.103474 3.506137 3.944556 3.914208 4.761574 4.735612 4.739667 4.656384 7.073431 8.242058 9.544784 8.262010 10.648835 10.571138 3.853720 3.259106 3.831428 2.365237 0.000000 2.727409 7.287662 10.913636 2.183050 3.523519 4.076485 4.171432 3.574012 1.103840 2.730130 5.371068 4.432794 5.982661 5.573593 6.370484 4.608065 8.220653 9.509555 10.767303 9.653657 11.949552 11.968898 4.326009 3.836827 5.154044 3.934516 1.783902 0.000000 3.441071 7.603829 11.161197 2.194362 2.828133 3.426241 4.156598 4.120873 1.105897 2.869830 5.375895 5.324488 6.351922 6.313924 6.013451 5.871494 8.759877 9.941336 11.218589 9.968993 12.329397 12.257288 3.825904 2.654444 4.352632 3.037071 1.791920 1.793016 0.000000 2.593229 8.235166 12.297794 2.178100 3.504418 4.724113 4.887143 4.002923 2.791548 1.103889 6.263493 4.825482 6.825591 6.199386 7.402933 4.614285 9.101383 10.533472 11.620428 10.969030 12.922994 13.186160 3.701128 3.848868 5.595169 5.094525 3.763482 2.519437 3.250936 0.000000 2.648644 7.986514 12.208373 2.182499 2.754844 4.171701 4.528221 3.889069 3.506179 1.103856 5.902941 4.873295 6.598574 6.144638 6.926675 4.933500 8.941867 10.356917 11.342202 10.892306 12.651105 13.002708 2.451873 3.119312 4.763745 4.828364 4.353845 3.754948 3.867465 1.788123 0.000000 3.378110 8.699200 12.725470 2.183406 2.862508 4.306036 5.019021 4.608460 2.802863 1.105050 6.436819 5.767919 7.319719 7.016322 7.281034 5.945462 9.770969 11.117721 12.233296 11.448047 13.477238 13.657136 3.140571 2.688885 5.003316 4.571090 3.846139 3.057415 2.683751 1.793440 1.795614 0.000000 4.544439 2.718944 6.289993 5.863976 6.162479 5.451864 3.926463 3.414162 6.241434 6.924663 3.459642 2.153809 2.188810 1.094792 4.722821 2.735683 2.594311 4.089680 4.982377 4.953296 6.338750 6.852653 6.209346 7.229237 5.921233 5.955232 5.675411 6.377155 7.275398 6.944011 6.965966 7.917604 0.000000 5.726424 2.935264 5.942168 6.030666 5.101930 3.691529 3.276886 4.508015 6.440702 7.392964 2.195732 4.918478 2.918584 4.252581 1.111088 6.411215 4.298624 4.841402 5.763185 4.984236 6.630113 6.670628 5.212070 5.717660 3.186270 3.993368 5.729702 7.296789 6.920240 8.085098 7.410588 7.931730 5.027261 0.000000 5.773338 2.712562 5.216906 6.037016 5.393411 3.864003 3.340779 4.519772 6.017611 7.537347 2.176546 4.862388 2.790757 4.143753 1.108436 6.347865 4.081448 4.520931 5.724376 4.249085 6.496954 6.238803 5.829376 5.969407 3.761980 3.734145 5.092945 6.784096 6.490508 8.099479 7.802549 8.045843 4.892945 1.784842 0.000000 5.115220 3.933930 6.944704 5.035382 4.062851 2.549998 2.705514 4.117599 5.190804 6.460436 2.191868 4.928756 3.468094 4.649029 1.100353 6.418394 5.396751 6.060267 7.177753 5.968587 8.034393 7.891085 4.488623 4.474886 2.168735 2.468140 4.458603 6.139091 5.486248 7.199263 6.676869 6.826935 5.614595 1.775783 1.777916 0.000000 2.742338 5.695970 9.417182 4.053370 5.168531 5.279232 4.208303 2.853686 4.303099 4.592997 4.880226 2.173291 4.512691 3.291795 6.371318 1.105782 6.014970 7.478363 8.484280 8.071298 9.808696 10.180350 5.353826 6.121052 6.183795 5.707327 4.255832 3.913105 5.394245 4.140608 4.854934 5.607372 3.525175 7.024232 6.751553 6.783612 0.000000 3.870292 4.993560 8.569968 5.343063 6.138024 5.993803 4.650132 3.461738 5.794084 5.969945 4.893638 2.171718 4.072754 2.653388 6.380424 1.103740 4.949128 6.415893 7.225181 7.242718 8.585990 9.140967 6.126429 7.197435 6.700919 6.559981 5.582866 5.583145 6.897990 5.662971 5.995432 7.042138 2.372526 6.821152 6.720985 7.036660 1.794239 0.000000 2.744669 5.705809 9.718233 4.198570 5.019841 5.267410 4.208635 2.862594 5.012822 4.530903 4.887633 2.175523 4.514421 3.283883 6.390934 1.105691 6.010809 7.531003 8.349623 8.360214 9.743487 10.314856 4.829582 6.050521 5.962434 5.994615 5.104311 4.866707 6.060301 4.272765 4.374781 5.634151 3.501018 6.803553 6.984193 6.840716 1.767222 1.794091 0.000000 6.207699 1.019818 4.074707 6.940889 6.449184 5.098485 4.040673 4.796814 7.220994 8.326006 2.636240 4.543549 2.088661 3.348225 2.474503 5.884385 2.119321 2.584666 3.633682 2.931190 4.620764 4.759801 6.582000 7.269994 4.984872 5.375552 6.388508 7.830136 7.932378 8.773934 8.385112 9.056415 3.690614 2.284234 2.289469 3.560534 6.569988 5.932493 6.494736 0.000000 6.392288 2.098588 4.190804 7.520587 7.629099 6.569283 5.125182 5.100028 7.640257 8.769553 4.120673 4.107718 2.759837 2.774407 4.821716 4.857529 1.110216 2.158151 3.217193 2.913364 4.421473 4.769764 7.807876 8.607681 6.888231 6.839297 6.836861 7.854786 8.578207 8.855993 8.908880 9.674788 2.218704 5.030907 4.532163 5.859339 5.460654 4.407627 5.706442 2.958834 0.000000 6.622931 2.153235 4.622884 7.796624 7.687057 6.679926 5.274973 5.320779 8.240817 8.954220 4.230008 4.373973 2.909265 3.030206 4.855619 5.157002 1.115881 2.164322 2.640746 3.467268 4.049707 4.820306 7.625473 8.699034 6.778126 7.179031 7.553957 8.571167 9.173352 9.155019 8.879370 9.892030 2.508460 4.692617 4.840950 5.937726 6.022658 4.724900 5.728115 2.725079 1.779090 0.000000 8.993121 3.937437 3.936214 10.119465 9.876731 8.762351 7.463161 7.669423 10.542593 11.299137 6.260411 6.768599 5.083874 5.414527 6.468921 7.497902 2.784661 2.181427 1.096477 3.427149 2.184863 3.432647 9.779094 10.841008 8.691815 9.207001 9.795018 10.910750 11.431068 11.537192 11.183861 12.215607 4.844323 6.057013 6.261634 7.554838 8.359733 6.953517 8.031606 4.023985 3.449649 2.394857 0.000000 7.877494 2.806326 2.092657 8.600101 8.398433 7.002770 5.938669 6.513703 8.425003 10.060831 4.648106 6.046717 3.934565 4.803467 4.444690 7.158748 2.771751 2.185607 3.425640 1.096263 3.861932 3.310509 8.786250 9.154211 7.125130 6.915996 7.412341 8.843465 9.118830 10.327529 10.348623 10.762366 4.786021 4.656911 3.581504 5.345843 7.586470 6.981371 8.047393 2.814452 2.920232 3.842570 4.346945 0.000000 11.223454 5.738322 3.424097 12.236147 11.891816 10.622525 9.442718 9.843969 12.512412 13.517048 8.106534 9.043726 7.083701 7.644100 7.945036 9.862198 4.750716 3.444632 2.190028 3.860027 1.094572 2.179877 11.880720 12.773501 10.461040 10.911260 11.656013 12.928538 13.323318 13.798931 13.468138 14.371561 7.141699 7.479410 7.490056 8.967113 10.644929 9.324058 10.475784 5.549168 5.327716 4.759682 2.536157 4.955460 0.000000 11.685414 6.069844 2.092458 12.505280 12.134300 10.714474 9.680425 10.275720 12.505404 13.922737 8.282855 9.653470 7.469136 8.264235 7.832847 10.636271 5.402344 3.882736 3.435623 3.308439 2.189721 1.096010 12.332823 12.897498 10.579408 10.748366 11.524036 12.955398 13.199004 14.232609 14.050305 14.667758 7.941840 7.541956 7.083962 8.733907 11.247047 10.220067 11.408317 5.753777 5.837172 5.904292 4.356788 4.178382 2.528875 0.000000 0.8056352 0.1064622 0.0988584 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= 253 253 253 253 254 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13526 LenP2D= 42261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 252 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.503919314910 -921.653187273717 -0.149267958807 -921.892317513060 -0.239130239343 -921.890807566436 0.001509946624 -921.898494406406 -0.007686839971 -921.899279203048 -0.000784796641 -921.899324780418 -0.000045577371 -921.899330848578 -0.000006068160 -921.899444247552 -0.000113398974 -921.899450499487 -0.000006251935 -921.899448984622 0.000001514865 -921.899450778002 -0.000001793379 -921.899450816503 -0.000000038501 -921.899450817291 -0.000000000788 -921.899450817338 -0.000000000047 -921.899450817331 0.000000000007 -921.899450817 16 9.179519704505e+02 -5.606485230661e+03 2.035366145037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23450340e-01 -7.04122830e-01 -9.76396048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 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 1 -0.009196643 0.006912320 -0.005357619 -0.002442343 -0.002853172 -0.016982233 0.006393404 -0.002234744 0.010252166 -0.010815424 0.001743018 -0.006493621 -0.002915519 -0.004062979 -0.005532792 0.000327224 -0.011279349 0.001948111 -0.000630851 0.000540209 -0.001315807 0.011001200 0.007760791 0.000428921 0.002142849 0.000668912 0.006717665 -0.004910396 0.000180853 -0.000358827 0.003521617 0.003298552 -0.001820848 0.000516671 -0.004630297 -0.000114368 0.012771488 -0.001815174 0.010942657 0.003726926 -0.000355261 -0.000091030 0.002893014 -0.006973366 0.002090909 -0.011205459 0.009281215 -0.000286316 -0.005002441 0.009397965 0.011293682 -0.008413980 0.005673405 0.003056590 -0.002299683 0.000422077 -0.006646770 -0.000878003 0.000291876 0.003679515 0.007895666 -0.003352765 -0.004367329 0.004888675 -0.001904000 0.002242145 -0.000183327 0.002533746 0.001120328 -0.001271786 0.000042205 0.001685561 -0.002680073 0.001705471 0.001862644 -0.000723891 -0.001707975 -0.000798917 0.004034078 -0.002112187 0.001792072 -0.002367291 0.004468148 -0.001123315 -0.005523298 -0.005796001 0.001160022 -0.000152601 0.003426305 0.003602253 0.002731976 -0.002180946 -0.004171617 -0.005854928 -0.005207944 0.001551175 0.002477986 0.003805657 0.000178091 0.002592981 -0.001979703 -0.001051029 0.000366460 -0.004050217 0.004182030 -0.000406469 -0.002658217 -0.000666397 0.001215432 -0.000677385 -0.000425467 0.004007492 0.003544203 0.002533164 0.001292055 0.003061866 -0.004817839 0.000639252 0.004306826 0.002172762 0.001191687 -0.004278143 -0.003565827 -0.000102915 -0.002365356 0.000782956 -0.002780525 0.000928574 -0.003231511 0.000581991 -0.000027831 -0.002015970 0.003383086 -0.001524628 -0.003757258 0.000164636 0.000033443 -0.000282711 0.016982233 0.004591555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.911648689700 -921.913554103557 -0.001905413857 -921.913560537737 -0.000006434180 -921.913568349426 -0.000007811689 -921.913571002776 -0.000002653350 -921.913624515906 -0.000053513130 -921.913630489869 -0.000005973963 -921.913630008438 0.000000481431 -921.913630561967 -0.000000553529 -921.913630564469 -0.000000002502 -921.913630564817 -0.000000000348 -921.913630564863 -0.000000000046 -921.913630564853 0.000000000010 -921.913630565 13 9.171786073782e+02 -5.571636904059e+03 2.018491042583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.763094 -14.003102 -14.002965 -9.958237 -9.942409 -9.940430 -9.938522 -9.932634 -9.931487 -9.929996 -9.926438 -9.923852 -9.898450 -9.898328 -9.896578 -9.895331 -9.894340 -9.889922 -9.882667 -9.882131 -9.881419 -9.873816 -0.938705 -0.868556 -0.848163 -0.764261 -0.742848 -0.738371 -0.709076 -0.699402 -0.683464 -0.643653 -0.636647 -0.622650 -0.617177 -0.582372 -0.576836 -0.570846 -0.554929 -0.537577 -0.510182 -0.476989 -0.476178 -0.456823 -0.446708 -0.439802 -0.436531 -0.414672 -0.405237 -0.399929 -0.392932 -0.386975 -0.378910 -0.373467 -0.370341 -0.364485 -0.359869 -0.359120 -0.354633 -0.352060 -0.344869 -0.340945 -0.338280 -0.328406 -0.325936 -0.317267 -0.315853 -0.309315 -0.305844 -0.302204 -0.289913 -0.282497 -0.268971 -0.262980 -0.246813 -0.240714 -0.210841 -0.202548 -0.193898 -0.143745 -0.066745 -0.057371 -0.016937 0.004940 0.059227 0.065334 0.070629 0.084867 0.089197 0.097555 0.098926 0.106862 0.114533 0.117697 0.119143 0.121429 0.121986 0.130755 0.137096 0.137401 0.140386 0.146023 0.156170 0.157941 0.158526 0.161078 0.164830 0.169267 0.171520 0.175279 0.179522 0.181498 0.185082 0.189378 0.196929 0.198167 0.201710 0.207254 0.215724 0.220303 0.230893 0.237079 0.239614 0.244407 0.251833 0.258294 0.261555 0.264302 0.265265 0.271325 0.277486 0.280920 0.284321 0.289278 0.297932 0.309756 0.316591 0.320171 0.332622 0.334215 0.336915 0.340099 0.341979 0.348407 0.351481 0.355552 0.356369 0.363538 0.368598 0.375991 0.382878 0.387439 0.395581 0.398543 0.402624 0.404438 0.406838 0.416435 0.419741 0.428147 0.430691 0.437359 0.448264 0.451116 0.455808 0.465714 0.472410 0.480919 0.486342 0.498112 0.500785 0.514816 0.521123 0.530307 0.544044 0.556447 0.572820 0.576792 0.592497 0.596799 0.611760 0.619680 0.624098 0.634178 0.641716 0.663294 0.669233 0.676581 0.688530 0.696827 0.736477 0.755400 0.769317 0.816312 0.825228 0.835299 0.854253 0.866267 0.881686 0.895067 0.902486 0.906025 0.923061 0.926246 0.938531 0.948013 0.956476 0.964774 0.982567 0.993472 1.007480 1.030549 1.047388 1.059602 1.073334 1.083836 1.091001 1.095320 1.098616 1.101848 1.117972 1.129179 1.131303 1.147208 1.164200 1.167754 1.176903 1.183770 1.188964 1.209586 1.221393 1.236131 1.248391 1.260123 1.289865 1.306171 1.328189 1.349937 1.352593 1.378002 1.398273 1.431910 1.487593 1.504785 1.570022 1.859804 22.324510 22.356757 22.485287 22.507017 22.571582 22.591323 22.615243 22.621002 22.639636 22.643340 22.646520 22.653695 22.659885 22.668098 22.692478 22.718037 22.721024 22.792982 22.862017 31.513202 31.563727 41.616660 29.115985 22.046646 22.046356 15.961435 15.957770 15.955893 15.954323 15.954507 15.954146 15.955020 15.955468 15.955223 15.955272 15.955785 15.954502 15.956525 15.954259 15.955780 15.953479 15.955634 15.955418 15.955952 2.448460 1.810778 1.810048 1.550410 1.685928 1.500178 1.632356 1.509912 1.571608 1.512759 1.465867 1.431541 1.536892 1.528410 1.536199 1.479047 1.570174 1.588120 1.463719 1.571853 1.120267 1.298659 1.367724 1.272276 1.279878 1.314388 1.175926 1.180104 1.191538 1.211186 1.228693 1.208798 1.091347 1.196361 1.260435 1.308509 1.094949 1.125495 1.114875 1.201418 1.253234 1.226720 1.418400 1.126993 1.274654 1.304133 1.455314 1.516664 1.191746 1.500885 1.497580 1.309410 1.848905 1.320522 1.758311 1.852765 1.208551 1.712054 1.608717 1.456685 1.425565 1.691513 1.362435 1.769386 1.750245 1.264453 1.190185 1.240449 1.169075 1.406463 1.176523 1.269178 1.327433 1.272184 1.153268 1.211042 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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 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|24 H 1S|2S|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 1.13235 0.85931 0.94174 0.93100 0.97359 1.17046 1.27635 0.18884 0.36004 0.45526 1.15909 0.83119 0.81115 0.75194 0.93851 0.95319 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0.21290 0.51354 0.25454 0.51605 0.24089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H -0.288925 -0.435710 0.001042 0.379418 -0.478804 -0.558946 0.262207 -0.050288 -0.744282 -0.741614 0.097335 0.383633 0.322236 -0.634499 -0.879683 -0.815738 -0.466274 0.414551 -0.359901 -0.482139 -0.182626 -0.336527 0.221403 0.207988 0.224122 0.223327 0.245339 0.228471 0.208299 0.230385 0.227480 0.202332 0.241448 0.223418 0.240062 0.256744 0.234117 0.208098 0.236934 0.304310 0.226284 0.210767 0.246869 0.272343 0.231929 0.243066 0.00000 -1.31435756e-01 -3.35446620e-01 -7.63174798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3341 -0.8526 -1.9398 2.1451 -118.7040 -127.9328 -135.4198 11.4325 -18.6872 0.2783 8.6482 -0.5806 -8.0676 11.4325 -18.6872 0.2783 48.7924 22.2131 -5.6285 0.2284 1.2915 -71.9431 1.7768 13.5406 -1.7213 3.2304 -11389.5748 -1473.5104 -634.1311 216.5992 -550.1002 68.8768 147.9954 -36.0794 148.6211 -2388.5717 -2263.4841 -354.4085 72.2468 -15.7157 60.2921 0 -921.9136306 5.595E-9 3.125E-5 6.4297393,-0.4316948,-5.9980445,8.4998069,-13.8934462,0.2068737 C01 [X(C19H24N2O1)] -0.1314358 -0.3354466 -0.7631748 @ 0.000019297 0.000047707 -0.000049535 -0.000046437 -0.000099019 0.000033974 -0.000031497 -0.000017769 0.000071845 -0.000044120 -0.000012328 0.000006131 -0.000019840 -0.000044502 -0.000050086 0.000012536 -0.000075730 0.000003559 0.000053311 0.000035825 -0.000011842 -0.000020630 0.000012477 0.000014129 0.000040343 0.000040114 0.000076477 0.000011828 0.000050132 -0.000023086 -0.000033718 -0.000031320 -0.000019404 0.000023537 -0.000025376 -0.000000840 0.000014683 0.000027012 0.000007831 -0.000025755 -0.000030687 -0.000010899 -0.000004291 -0.000028278 0.000065936 -0.000053319 0.000055447 0.000011700 0.000034525 0.000181599 -0.000028042 -0.000038366 -0.000002474 0.000018031 -0.000009733 -0.000003711 -0.000010121 0.000043098 -0.000006051 0.000004059 0.000022179 -0.000017485 0.000030333 0.000022843 0.000023354 -0.000060640 0.000013470 0.000017504 0.000015879 0.000002773 -0.000000995 0.000019201 -0.000004863 0.000008948 0.000015052 -0.000012048 0.000016978 0.000000406 -0.000006960 0.000002568 -0.000013170 -0.000016623 0.000009863 -0.000016226 -0.000022934 -0.000014454 -0.000008764 -0.000000711 -0.000000946 0.000003904 0.000006483 -0.000018188 -0.000011270 0.000007373 -0.000022989 0.000010092 0.000011043 0.000012794 -0.000000173 0.000014484 0.000012020 -0.000029793 0.000017796 0.000018218 0.000009117 -0.000006195 0.000010798 0.000003209 0.000002036 -0.000024999 -0.000012069 0.000019869 -0.000008244 -0.000027135 0.000003300 -0.000008367 -0.000028967 -0.000007029 -0.000004618 -0.000011356 0.000011067 -0.000053868 -0.000009558 -0.000001193 -0.000053410 0.000010695 0.000002145 0.000005168 -0.000006541 -0.000006592 0.000015781 -0.000002987 0.000004413 -0.000002495 0.000000408 -0.000001578 0.000003998 0.000010536 272.2160999999998 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000146965 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8009.inp" -scrdir="/scratch/" chk=000146965-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 000146965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000092 0.072547 0.025423 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.104825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.0536359120 268 624 268 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656194 0.000000 9.789302 4.304878 0.000000 1.500119 6.541259 10.560279 0.000000 2.464547 6.267919 10.255910 1.545879 0.000000 2.959886 5.022078 8.833131 2.560763 1.543089 0.000000 2.504567 3.749879 7.791914 2.916804 2.546617 1.526688 0.000000 1.419636 4.239318 8.392732 2.492668 2.833286 2.546126 1.422360 0.000000 2.469102 6.794454 10.474543 1.544261 2.574222 3.067981 3.422336 3.146534 0.000000 2.389907 7.897803 12.004101 1.534888 2.550058 3.922435 4.335808 3.709930 2.545065 0.000000 3.782945 2.452697 6.421968 4.330181 3.868799 2.569578 1.422074 2.456402 4.669967 5.752646 0.000000 2.391963 3.762523 7.837794 3.750942 4.235579 3.864361 2.479292 1.418794 4.270096 4.773354 2.863886 0.000000 4.244483 1.412081 5.647760 5.161767 4.989429 3.875356 2.464819 2.827505 5.494751 6.495922 1.430216 2.470744 0.000000 3.687963 2.468522 6.492881 4.911102 5.113632 4.357870 2.831998 2.428715 5.314581 6.068166 2.463303 1.409546 1.421369 0.000000 5.077080 2.847389 6.038367 5.314987 4.524879 3.019227 2.574047 3.867205 5.531945 6.762197 1.520730 4.383687 2.535748 3.843674 0.000000 2.777552 5.019716 8.886153 4.251265 5.099095 5.086329 3.861785 2.543763 4.774881 4.875923 4.378952 1.515165 3.864823 2.551897 5.898745 0.000000 6.548134 1.464645 3.838152 7.614790 7.504906 6.363940 4.987657 5.182415 7.869696 8.889100 3.817066 4.347062 2.523223 2.937666 4.307502 5.289050 0.000000 7.972107 2.464118 2.460260 8.949047 8.731884 7.466921 6.208054 6.579826 9.116044 10.281758 4.902124 5.833486 3.804389 4.427803 4.987103 6.793390 1.521280 0.000000 9.051180 3.638132 2.839749 10.091120 9.827341 8.603910 7.347738 7.677276 10.374462 11.363680 6.054624 6.858638 4.941549 5.456409 6.103378 7.708532 2.565084 1.415412 0.000000 8.453043 2.998286 1.365146 9.273207 9.029030 7.652797 6.527463 7.058364 9.233382 10.696292 5.182472 6.473584 4.318651 5.129450 4.992978 7.528891 2.559515 1.421021 2.424267 0.000000 10.347834 4.791572 2.445343 11.324100 11.002335 9.703192 8.524301 8.954713 11.531921 12.642736 7.173587 8.191888 6.164016 6.783216 7.009361 9.072547 3.852624 2.443343 1.413465 2.766089 0.000000 10.632499 5.016484 1.367572 11.489926 11.151642 9.761702 8.674341 9.224390 11.530576 12.889167 7.287352 8.574622 6.415438 7.180613 6.940004 9.551595 4.307600 2.787315 2.431049 2.333704 1.413167 0.000000 2.676317 6.421973 10.544248 2.158095 1.107131 2.181100 2.907998 3.061976 3.507148 2.712823 4.143921 4.335390 5.157309 5.211842 4.845360 5.114593 7.598132 8.859825 9.842076 9.305865 11.056869 11.332296 0.000000 3.429345 7.171784 11.011218 2.182248 1.106381 2.187262 3.493286 3.897404 2.847573 2.821836 4.727937 5.309906 5.949891 6.167754 5.140320 6.142608 8.466502 9.629168 10.745626 9.832076 11.871593 11.948565 1.785141 0.000000 3.866724 5.113113 8.801485 3.495326 2.166859 1.106151 2.170407 3.354530 4.122470 4.695846 2.777218 4.560005 4.147261 4.849380 2.785885 5.852813 6.507523 7.496444 8.543561 7.692486 9.586477 9.660606 2.424538 2.573310 0.000000 3.568598 5.331172 8.805046 2.950267 2.185389 1.109732 2.173769 3.190333 2.887441 4.357279 2.967194 4.453267 4.293282 4.873858 3.134838 5.672242 6.704211 7.699349 8.924811 7.685063 9.939743 9.842324 3.085712 2.438937 1.769153 0.000000 2.715441 5.975068 9.474418 2.201355 2.862204 2.756239 2.901902 2.867856 1.103474 3.506138 3.944556 3.914208 4.761574 4.735613 4.739667 4.656384 7.073431 8.242059 9.544784 8.262010 10.648836 10.571139 3.853721 3.259106 3.831428 2.365237 0.000000 2.727408 7.287661 10.913635 2.183049 3.523518 4.076485 4.171432 3.574011 1.103840 2.730130 5.371067 4.432793 5.982660 5.573593 6.370483 4.608065 8.220652 9.509555 10.767302 9.653657 11.949552 11.968898 4.326008 3.836827 5.154043 3.934516 1.783901 0.000000 3.441071 7.603829 11.161196 2.194362 2.828132 3.426241 4.156598 4.120873 1.105897 2.869830 5.375895 5.324487 6.351922 6.313925 6.013451 5.871494 8.759877 9.941335 11.218588 9.968993 12.329397 12.257289 3.825905 2.654444 4.352632 3.037071 1.791920 1.793016 0.000000 2.593229 8.235166 12.297794 2.178101 3.504418 4.724113 4.887142 4.002922 2.791548 1.103889 6.263493 4.825482 6.825591 6.199386 7.402933 4.614285 9.101383 10.533472 11.620428 10.969030 12.922994 13.186160 3.701129 3.848869 5.595170 5.094525 3.763482 2.519437 3.250936 0.000000 2.648644 7.986514 12.208372 2.182500 2.754844 4.171701 4.528221 3.889068 3.506179 1.103856 5.902941 4.873294 6.598574 6.144638 6.926674 4.933500 8.941867 10.356917 11.342202 10.892306 12.651105 13.002708 2.451872 3.119312 4.763745 4.828363 4.353845 3.754948 3.867466 1.788124 0.000000 3.378111 8.699200 12.725470 2.183406 2.862508 4.306036 5.019021 4.608460 2.802863 1.105050 6.436819 5.767919 7.319720 7.016323 7.281034 5.945463 9.770970 11.117721 12.233296 11.448047 13.477239 13.657137 3.140572 2.688885 5.003316 4.571090 3.846139 3.057415 2.683752 1.793440 1.795614 0.000000 4.544439 2.718944 6.289994 5.863975 6.162479 5.451863 3.926462 3.414162 6.241434 6.924663 3.459642 2.153809 2.188810 1.094791 4.722820 2.735683 2.594312 4.089680 4.982377 4.953296 6.338751 6.852654 6.209346 7.229237 5.921233 5.955231 5.675411 6.377154 7.275397 6.944010 6.965966 7.917604 0.000000 5.726424 2.935263 5.942168 6.030665 5.101930 3.691529 3.276886 4.508015 6.440702 7.392964 2.195731 4.918478 2.918585 4.252581 1.111089 6.411215 4.298624 4.841402 5.763185 4.984236 6.630113 6.670628 5.212070 5.717660 3.186269 3.993368 5.729703 7.296788 6.920240 8.085098 7.410588 7.931730 5.027261 0.000000 5.773338 2.712561 5.216906 6.037016 5.393412 3.864004 3.340780 4.519773 6.017612 7.537347 2.176546 4.862388 2.790757 4.143753 1.108437 6.347866 4.081447 4.520930 5.724376 4.249085 6.496954 6.238803 5.829376 5.969407 3.761980 3.734146 5.092945 6.784096 6.490508 8.099479 7.802549 8.045844 4.892945 1.784842 0.000000 5.115220 3.933930 6.944704 5.035382 4.062851 2.549998 2.705514 4.117599 5.190804 6.460437 2.191868 4.928755 3.468095 4.649029 1.100353 6.418394 5.396751 6.060267 7.177753 5.968587 8.034393 7.891086 4.488623 4.474886 2.168735 2.468140 4.458603 6.139090 5.486247 7.199263 6.676868 6.826935 5.614595 1.775783 1.777916 0.000000 2.742338 5.695971 9.417182 4.053371 5.168531 5.279232 4.208302 2.853686 4.303099 4.592997 4.880226 2.173291 4.512691 3.291796 6.371318 1.105782 6.014970 7.478363 8.484280 8.071298 9.808697 10.180351 5.353827 6.121052 6.183795 5.707327 4.255833 3.913105 5.394245 4.140608 4.854934 5.607372 3.525175 7.024232 6.751553 6.783612 0.000000 3.870292 4.993560 8.569968 5.343064 6.138024 5.993802 4.650132 3.461738 5.794085 5.969946 4.893638 2.171719 4.072754 2.653388 6.380424 1.103740 4.949128 6.415893 7.225180 7.242717 8.585990 9.140967 6.126428 7.197435 6.700919 6.559981 5.582866 5.583145 6.897990 5.662971 5.995432 7.042138 2.372526 6.821152 6.720985 7.036660 1.794239 0.000000 2.744670 5.705810 9.718233 4.198570 5.019842 5.267410 4.208635 2.862594 5.012823 4.530903 4.887634 2.175523 4.514421 3.283884 6.390934 1.105691 6.010809 7.531003 8.349623 8.360214 9.743487 10.314857 4.829582 6.050521 5.962434 5.994615 5.104312 4.866707 6.060301 4.272765 4.374781 5.634151 3.501017 6.803553 6.984194 6.840717 1.767222 1.794091 0.000000 6.207699 1.019818 4.074707 6.940889 6.449185 5.098485 4.040673 4.796814 7.220995 8.326006 2.636241 4.543549 2.088661 3.348224 2.474504 5.884385 2.119320 2.584665 3.633681 2.931190 4.620764 4.759801 6.582000 7.269995 4.984872 5.375553 6.388509 7.830136 7.932378 8.773934 8.385112 9.056416 3.690614 2.284234 2.289470 3.560534 6.569988 5.932493 6.494736 0.000000 6.392287 2.098588 4.190804 7.520587 7.629100 6.569282 5.125182 5.100028 7.640257 8.769554 4.120673 4.107718 2.759836 2.774406 4.821716 4.857529 1.110217 2.158151 3.217193 2.913364 4.421474 4.769764 7.807876 8.607681 6.888230 6.839297 6.836861 7.854785 8.578207 8.855992 8.908880 9.674789 2.218704 5.030907 4.532163 5.859339 5.460654 4.407626 5.706442 2.958835 0.000000 6.622931 2.153235 4.622884 7.796624 7.687057 6.679925 5.274973 5.320779 8.240817 8.954220 4.230009 4.373973 2.909264 3.030205 4.855619 5.157002 1.115881 2.164322 2.640745 3.467268 4.049707 4.820306 7.625472 8.699034 6.778126 7.179031 7.553957 8.571166 9.173351 9.155019 8.879370 9.892030 2.508461 4.692617 4.840950 5.937726 6.022658 4.724899 5.728115 2.725078 1.779091 0.000000 8.993121 3.937437 3.936214 10.119464 9.876731 8.762351 7.463160 7.669424 10.542593 11.299137 6.260411 6.768599 5.083873 5.414527 6.468920 7.497902 2.784661 2.181427 1.096477 3.427148 2.184863 3.432647 9.779093 10.841008 8.691814 9.207001 9.795018 10.910749 11.431068 11.537192 11.183861 12.215607 4.844323 6.057013 6.261634 7.554838 8.359734 6.953517 8.031606 4.023984 3.449650 2.394857 0.000000 7.877495 2.806326 2.092656 8.600101 8.398433 7.002770 5.938669 6.513703 8.425004 10.060831 4.648106 6.046717 3.934565 4.803467 4.444690 7.158748 2.771751 2.185606 3.425639 1.096263 3.861932 3.310509 8.786250 9.154211 7.125130 6.915996 7.412341 8.843465 9.118830 10.327529 10.348623 10.762367 4.786022 4.656910 3.581504 5.345843 7.586470 6.981370 8.047393 2.814452 2.920232 3.842570 4.346944 0.000000 11.223454 5.738322 3.424098 12.236146 11.891816 10.622524 9.442717 9.843969 12.512412 13.517048 8.106534 9.043726 7.083701 7.644099 7.945036 9.862197 4.750715 3.444632 2.190028 3.860027 1.094571 2.179877 11.880719 12.773501 10.461039 10.911260 11.656013 12.928537 13.323317 13.798930 13.468138 14.371561 7.141699 7.479409 7.490055 8.967113 10.644929 9.324057 10.475784 5.549167 5.327716 4.759682 2.536156 4.955460 0.000000 11.685414 6.069844 2.092459 12.505280 12.134301 10.714474 9.680426 10.275721 12.505405 13.922738 8.282856 9.653470 7.469136 8.264234 7.832847 10.636271 5.402344 3.882736 3.435623 3.308439 2.189721 1.096010 12.332823 12.897498 10.579407 10.748366 11.524037 12.955398 13.199004 14.232609 14.050305 14.667759 7.941840 7.541957 7.083962 8.733908 11.247047 10.220066 11.408317 5.753777 5.837173 5.904292 4.356788 4.178382 2.528875 0.000000 C19H24N2O 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 0 272.2160999999998 AuxInfo=1/0/N:16,15,9,10,21,19,6,5,22,14,20,17,12,11,18,7,13,8,4,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46ONN2CCCC3C3CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s8;s2s11;s12s13;s11;s12;s2;s17;s18;s3s18;s19;s3s21;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s14;s15;s15;s15;s16;s16;s16;s2;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8056353 0.1064622 0.0988584 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13526 LenP2D= 42261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 252 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.535083971315 -921.677922487275 -0.142838515961 -921.904719192173 -0.226796704898 -921.901936081948 0.002783110225 -921.912264836415 -0.010328754466 -921.913238577185 -0.000973740771 -921.913295197175 -0.000056619990 -921.913301634272 -0.000006437097 -921.913575809812 -0.000274175540 -921.913576281327 -0.000000471514 -921.913576215927 0.000000065400 -921.913576529069 -0.000000313142 -921.913576541298 -0.000000012230 -921.913576542057 -0.000000000759 -921.913576542167 -0.000000000110 -921.913576542135 0.000000000032 -921.913576542 16 9.171788386138e+02 -5.571637188649e+03 2.018491137581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421040. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.39D+02 1.31D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.35D+02 2.02D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.21D-01 4.50D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.18D-04 8.99D-04. 76 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.95D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.38D-12 9.29D-08. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.77D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.552 -7.239 204.799 -9.926 -8.784 147.861 520.101 -24.245 395.047 -20.574 -31.638 267.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4607.800S Mon Oct 2 21:06:03 2017 -18.76309 -14.00311 -14.00297 -9.95823 -9.94241 -9.94044 -9.93852 -9.93264 -9.93148 -9.93000 -9.92644 -9.92385 -9.89845 -9.89833 -9.89658 -9.89532 -9.89434 -9.88992 -9.88267 -9.88212 -9.88142 -9.87382 -0.93870 -0.86856 -0.84816 -0.76426 -0.74285 -0.73837 -0.70908 -0.69940 -0.68346 -0.64365 -0.63665 -0.62265 -0.61718 -0.58237 -0.57684 -0.57085 -0.55493 -0.53758 -0.51018 -0.47699 -0.47618 -0.45682 -0.44670 -0.43980 -0.43653 -0.41467 -0.40524 -0.39993 -0.39293 -0.38698 -0.37891 -0.37347 -0.37034 -0.36448 -0.35987 -0.35912 -0.35463 -0.35206 -0.34486 -0.34095 -0.33828 -0.32841 -0.32594 -0.31727 -0.31585 -0.30932 -0.30584 -0.30221 -0.28991 -0.28250 -0.26897 -0.26298 -0.24681 -0.24071 -0.21084 -0.20255 -0.19390 -0.14375 -0.06675 -0.05737 -0.01693 0.00494 0.05923 0.06535 0.07063 0.08487 0.08919 0.09756 0.09893 0.10686 0.11453 0.11770 0.11914 0.12143 0.12199 0.13076 0.13710 0.13740 0.14038 0.14602 0.15618 0.15794 0.15852 0.16108 0.16483 0.16927 0.17152 0.17528 0.17953 0.18151 0.18508 0.18939 0.19694 0.19817 0.20170 0.20726 0.21573 0.22030 0.23089 0.23707 0.23962 0.24440 0.25183 0.25830 0.26155 0.26430 0.26526 0.27133 0.27749 0.28090 0.28432 0.28928 0.29793 0.30976 0.31659 0.32016 0.33263 0.33422 0.33692 0.34009 0.34198 0.34841 0.35148 0.35555 0.35638 0.36353 0.36860 0.37599 0.38288 0.38742 0.39558 0.39856 0.40263 0.40444 0.40683 0.41644 0.41974 0.42814 0.43066 0.43735 0.44826 0.45113 0.45581 0.46574 0.47240 0.48090 0.48634 0.49809 0.50079 0.51481 0.52114 0.53033 0.54404 0.55645 0.57282 0.57680 0.59249 0.59680 0.61177 0.61970 0.62412 0.63420 0.64172 0.66329 0.66924 0.67660 0.68854 0.69682 0.73648 0.75543 0.76931 0.81631 0.82523 0.83531 0.85425 0.86627 0.88168 0.89506 0.90249 0.90602 0.92307 0.92624 0.93853 0.94800 0.95647 0.96477 0.98258 0.99348 1.00748 1.03055 1.04739 1.05960 1.07333 1.08383 1.09099 1.09531 1.09862 1.10186 1.11796 1.12918 1.13129 1.14721 1.16421 1.16773 1.17690 1.18378 1.18896 1.20960 1.22138 1.23609 1.24840 1.26013 1.28986 1.30618 1.32821 1.34992 1.35259 1.37800 1.39827 1.43189 1.48759 1.50478 1.57001 1.85983 22.32451 22.35676 22.48528 22.50703 22.57158 22.59132 22.61524 22.62100 22.63964 22.64334 22.64653 22.65370 22.65988 22.66810 22.69248 22.71803 22.72102 22.79298 22.86202 31.51320 31.56372 41.61667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H -0.289089 -0.435655 0.001046 0.380068 -0.478852 -0.559045 0.261854 -0.050035 -0.744538 -0.741680 0.097799 0.383607 0.322057 -0.634475 -0.879780 -0.815787 -0.466348 0.414495 -0.359800 -0.482047 -0.182654 -0.336556 0.221350 0.207922 0.224126 0.223355 0.245349 0.228477 0.208306 0.230390 0.227471 0.202322 0.241444 0.223407 0.240047 0.256737 0.234132 0.208111 0.236939 0.304292 0.226284 0.210774 0.246848 0.272336 0.231940 0.243056 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 O N N C C C C C C C C C C C C C C C C C C C -0.289089 -0.131363 0.001046 0.380068 -0.049580 -0.111564 0.261854 -0.050035 -0.062406 -0.081497 0.097799 0.383607 0.322057 -0.393031 -0.159588 -0.136605 -0.029289 0.414495 -0.112952 -0.209711 0.049286 -0.093501 0.00000 -1.23148444e-01 -1.00890668e-01 -8.28964275e-01 3.37551878e+02 -7.23947295e+00 2.04799062e+02 -9.92614060e+00 -8.78367710e+00 1.47861061e+02 -10.2786 -6.6310 -3.2367 0.0003 0.0006 0.0009 13.4689 20.5826 43.8762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0372 20.2609 43.8620 52.8454 87.6957 92.0307 115.8585 121.9903 134.9662 153.4926 166.2248 189.3255 201.8052 213.6349 220.3593 252.4036 264.4784 276.1360 296.4298 301.4435 339.8372 350.9010 375.4719 386.7487 387.3930 416.1300 438.8917 455.6697 460.6054 475.7709 486.3722 519.2765 556.9444 566.7718 603.1295 617.5315 634.7878 667.4614 674.3895 723.0846 727.4514 750.2913 797.2229 821.2835 843.7118 847.9906 859.7159 883.7022 911.1082 929.4388 929.7342 937.8810 972.3956 985.4521 986.3238 994.1424 1005.5411 1015.3225 1021.4916 1027.2216 1029.4909 1037.4211 1044.8677 1068.1496 1070.0308 1114.8727 1122.5980 1156.8864 1168.8421 1192.6297 1201.7187 1210.4092 1225.4983 1235.1279 1244.6262 1252.8565 1263.2653 1302.7266 1319.5099 1330.6179 1336.3086 1351.5509 1366.2070 1375.0054 1377.7634 1391.4329 1397.3075 1398.0619 1412.6658 1420.3529 1439.3276 1447.4011 1454.8526 1455.5138 1456.8809 1462.8156 1467.5057 1469.9551 1472.1384 1482.0553 1485.0980 1490.7492 1495.5578 1511.7815 1558.8664 1588.6478 1598.1992 1620.2323 2890.6137 2943.7490 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