Gaussian 09 GINC-KIMIK2068 CBGUSER 000233618 EM64L-G09RevD.01 19-Dec-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:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4704.inp" -scrdir="/scratch/" chk=000233618.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 000233618 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 7 17 45 6 8 8 11 12 7 8 25 7 9 10 13 15 14 16 17 26 27 18 28 29 19 30 20 31 21 32 22 33 34 35 36 37 38 23 39 24 40 23 41 24 42 43 44 1.2044 1.431 0.9774 1.5009 1.3216 1.4134 1.4945 1.4984 1.4248 1.4487 1.0096 1.5714 1.5221 1.5219 1.4026 1.4026 1.4019 1.4031 1.5402 1.1106 1.1147 1.5249 1.1192 1.1152 1.3971 1.0932 1.398 1.0921 1.3977 1.0919 1.3967 1.0931 1.1105 1.1041 1.1012 1.094 1.0966 1.3985 1.0888 1.3978 1.0885 1.3981 1.0884 1.3988 1.0887 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 8 8 11 7 7 8 3 3 3 7 7 9 1 1 5 3 3 4 6 6 13 6 6 14 4 4 4 17 17 26 4 4 4 18 18 28 9 9 19 10 10 20 9 9 21 10 10 22 2 2 2 11 11 34 12 12 12 36 36 37 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 8 11 12 12 8 25 25 7 9 10 9 10 10 5 6 6 4 5 5 13 15 15 14 16 16 17 26 27 26 27 27 18 28 29 28 29 29 19 30 30 20 31 31 21 32 32 22 33 33 11 34 35 34 35 35 36 37 38 37 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 110.995 109.6964 116.4646 116.1403 113.8757 108.6365 124.7884 125.4987 103.6353 110.2982 111.1201 111.3526 110.7885 109.5454 122.9804 131.6075 105.4079 128.0459 112.5608 119.1082 120.4517 119.7861 119.7251 120.1849 120.0329 119.7488 108.7498 111.2093 111.1658 109.8217 110.017 105.8538 114.9403 106.1188 107.2422 110.588 110.1532 107.4506 119.9896 120.5122 119.4979 119.972 120.0479 119.9801 120.0041 119.9477 120.0482 120.0015 120.376 119.6225 111.4865 102.5284 109.3736 112.1902 111.1582 109.7639 111.3288 112.6167 110.6894 107.64 106.8707 107.431 120.2633 119.6931 120.0434 120.2462 119.7269 120.0268 120.2289 119.7555 120.0152 120.2301 119.7282 120.0416 119.7838 120.0915 120.1243 119.7977 120.1283 120.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 8 8 8 6 6 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 8 8 25 25 7 7 25 25 3 3 9 9 10 10 3 3 7 7 10 10 3 3 7 7 9 9 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 9 9 30 30 10 10 31 31 9 9 32 32 10 10 33 33 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 11 34 35 7 9 10 4 5 3 5 3 5 17 26 27 17 26 27 18 28 29 18 28 29 1 6 1 6 3 4 3 4 1 5 1 5 1 5 13 15 13 15 13 15 14 16 14 16 14 16 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 64.4929 -175.2909 -58.8468 1.0159 120.3037 -118.0104 171.4325 -2.3036 136.12 -50.5022 -2.2936 171.0841 143.0301 21.9763 -95.7005 -77.6338 161.3124 43.6356 69.7781 -167.6694 -53.0535 -69.6953 52.8571 167.473 178.7862 -1.8796 10.1258 -170.5401 2.7362 -171.62 171.2959 -3.0603 179.8552 0.6023 61.2933 -117.9597 -60.8906 119.8564 -150.5092 31.7121 -36.0231 146.1982 86.8764 -90.9023 -26.6625 155.444 -141.305 40.8015 95.4617 -82.4318 -178.564 1.272 -0.7839 179.052 178.6044 -1.3065 0.8095 -179.1015 -178.5992 1.3865 -0.6997 179.286 178.5919 -1.4511 0.6892 -179.3539 83.8202 -30.5315 -153.8614 -154.278 91.3704 -31.9596 -38.1504 -152.502 84.168 -61.1873 59.8159 -179.9048 178.6964 -60.3004 59.9789 60.0702 -178.9266 -58.6473 0.2805 -179.8819 -179.5571 0.2805 0.2886 -179.8395 -179.6971 0.1749 -0.3316 179.8997 179.5793 -0.1895 -0.2669 179.833 179.7758 -0.1243 0.2001 179.9742 -179.6369 0.1371 0.1358 179.9985 -179.7358 0.1269 -0.1745 -179.9485 179.5937 -0.1803 -0.1465 179.9906 179.7532 -0.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15141 LenP2D= 47447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00143 0.00267 0.00413 0.00426 0.00445 0.00601 0.00667 0.01012 0.01220 0.01311 0.01423 0.01446 0.01645 0.02001 0.02051 0.02072 0.02089 0.02095 0.02102 0.02107 0.02108 0.02111 0.02112 0.02115 0.02117 0.02119 0.02120 0.02121 0.02189 0.02364 0.03212 0.03970 0.04280 0.04990 0.05148 0.05308 0.05526 0.05714 0.05879 0.07096 0.08116 0.09282 0.09555 0.10004 0.11867 0.12667 0.12992 0.13857 0.15239 0.15488 0.15810 0.15987 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16033 0.16042 0.16073 0.16604 0.19876 0.21060 0.21904 0.21999 0.22006 0.22020 0.22067 0.22335 0.23438 0.23501 0.24135 0.24305 0.25043 0.25167 0.25537 0.27222 0.27508 0.28314 0.29273 0.29587 0.30523 0.30714 0.31745 0.31834 0.32041 0.32376 0.32601 0.32738 0.33285 0.33336 0.33618 0.34043 0.34330 0.34529 0.34544 0.34586 0.34707 0.34885 0.34960 0.34982 0.34994 0.35021 0.35040 0.35260 0.37774 0.39147 0.41651 0.41707 0.41721 0.41936 0.43649 0.45193 0.45309 0.45578 0.45678 0.45793 0.45817 0.45987 0.46076 0.46624 0.47978 0.51818 0.58377 0.90316 RFO step: Lambda=-3.47415639D-07. 1 2 3 0.00230492 0.00000249 0.00000000 0.00000192 0.00000126 0.00000126 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 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 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 2.37337 2.77690 1.87261 2.83024 2.49960 2.60496 2.77609 2.80661 2.65142 2.69319 1.92566 2.96431 2.93362 2.93308 2.67710 2.67901 2.67565 2.67932 2.92469 2.09426 2.09479 2.91605 2.08581 2.08401 2.67193 2.06897 2.67069 2.06687 2.66764 2.06716 2.66842 2.06854 2.08333 2.10206 2.08504 2.09068 2.08926 2.67038 2.07136 2.67097 2.07159 2.67323 2.07162 2.67292 2.07120 2.07127 2.07124 1.90534 1.87545 2.14341 2.05679 2.07975 1.91292 2.13453 2.23372 1.83039 1.91692 1.93585 1.94129 1.92054 1.91755 2.18298 2.27937 1.82081 2.18499 1.98520 2.11300 2.13071 2.06900 2.08243 2.09180 2.10771 2.08301 1.99915 1.92121 1.88881 1.90227 1.90432 1.84141 1.96729 1.87462 1.87084 1.95037 1.91293 1.88421 2.09692 2.09410 2.09211 2.09977 2.06979 2.11362 2.10077 2.07092 2.11145 2.09770 2.09279 2.09258 1.96597 1.82506 1.93798 1.92657 1.90670 1.89950 1.92301 1.95081 1.92191 1.89433 1.89061 1.88161 2.10244 2.08588 2.09487 2.09965 2.08870 2.09483 2.09941 2.08937 2.09440 2.10147 2.08674 2.09497 2.08438 2.09927 2.09953 2.08476 2.09962 2.09880 1.24792 -2.94278 -0.89700 0.00010 2.08761 -2.07255 3.13638 -0.00277 3.02009 -0.12411 -0.03436 3.10462 1.67336 -0.47717 -2.48137 -1.55647 2.57618 0.57199 1.55088 -2.57648 -0.55539 -1.50685 0.64898 2.67006 3.12969 -0.00411 0.05128 -3.08252 0.00465 -3.13462 3.07847 -0.06079 -3.13069 0.00251 1.08136 -2.06863 -1.04775 2.08545 -2.63449 0.55651 -0.61607 2.57492 1.51476 -1.57743 -0.27293 2.90782 -2.29032 0.89042 1.84973 -1.25271 -3.09360 0.05936 -0.00178 -3.13200 3.09073 -0.06122 -0.00286 3.12838 -3.10304 0.04206 -0.00005 -3.13813 3.10719 -0.05133 0.00456 3.12923 1.17066 -0.86214 -2.95021 -2.95185 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-0.00068 -0.00011 -0.00058 0.00026 -0.00022 -0.00058 -0.00071 -0.00011 -0.00025 0.00049 0.00056 0.00001 0.00007 -0.00078 -0.00068 -0.00068 -0.00065 -0.00055 -0.00054 -0.00052 -0.00042 -0.00042 -0.00019 -0.00020 -0.00019 -0.00016 -0.00017 -0.00016 -0.00012 -0.00013 -0.00013 -0.00020 -0.00037 0.00051 0.00034 0.00017 0.00008 0.00031 0.00021 -0.00038 -0.00028 0.00011 0.00021 0.00004 0.00015 -0.00002 0.00009 0.00008 0.00000 0.00026 0.00018 -0.00012 -0.00011 -0.00003 -0.00002 0.00020 0.00028 0.00011 0.00019 0.00002 0.00001 -0.00009 -0.00010 0.00011 -0.00018 0.00006 -0.00018 0.00009 0.00005 0.00019 -0.00046 -0.00026 -0.00001 -0.00004 0.00032 -0.00019 0.00013 -0.00002 0.00001 -0.00004 -0.00006 -0.00001 -0.00004 -0.00004 0.00014 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00002 -0.00005 -0.00003 -0.00002 0.00001 -0.00007 0.00001 0.00002 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00031 -0.00001 -0.00037 -0.00007 0.00050 0.00013 0.00011 -0.00026 0.00002 -0.00020 0.00015 0.00020 -0.00058 0.00039 0.00023 -0.00014 -0.00010 -0.00014 -0.00005 0.00018 0.00025 -0.00027 0.00000 0.00010 -0.00012 0.00003 -0.00015 -0.00030 -0.00015 0.00029 0.00015 0.00018 0.00013 0.00031 -0.00010 -0.00040 -0.00004 0.00011 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 0.00008 -0.00017 -0.00012 0.00007 0.00026 -0.00014 0.00015 0.00000 -0.00014 -0.00001 0.00011 -0.00010 0.00004 -0.00006 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00325 -0.00323 -0.00355 0.00002 0.00017 0.00063 -0.00003 -0.00004 0.00088 0.00089 0.00008 0.00010 -0.00184 -0.00188 -0.00185 -0.00106 -0.00110 -0.00108 0.00194 0.00174 0.00198 0.00122 0.00102 0.00125 -0.00051 -0.00003 -0.00023 0.00025 0.00005 0.00004 -0.00024 -0.00025 0.00052 0.00000 0.00064 0.00012 0.00041 -0.00011 0.00252 0.00290 0.00254 0.00292 0.00220 0.00258 0.00130 0.00113 0.00154 0.00137 0.00141 0.00125 0.00050 0.00071 0.00011 0.00032 -0.00034 -0.00042 0.00002 -0.00005 -0.00024 -0.00036 -0.00008 -0.00021 0.00021 -0.00012 0.00005 -0.00028 0.00029 0.00041 0.00038 0.00002 0.00014 0.00011 0.00047 0.00059 0.00056 0.00025 0.00033 0.00011 0.00004 0.00013 -0.00009 0.00018 0.00027 0.00005 -0.00014 -0.00006 -0.00035 -0.00028 0.00007 -0.00002 0.00020 0.00011 -0.00012 -0.00003 -0.00005 0.00005 -0.00001 -0.00006 0.00032 0.00027 0.00003 0.00002 -0.00004 -0.00006 -0.00003 -0.00004 0.00006 0.00005 0.00010 0.00012 0.00000 0.00002 0.00000 0.00001 0.00005 0.00006 2.37348 2.77672 1.87267 2.83005 2.49969 2.60500 2.77629 2.80615 2.65115 2.69318 1.92562 2.96463 2.93343 2.93321 2.67708 2.67901 2.67561 2.67925 2.92468 2.09423 2.09475 2.91619 2.08582 2.08404 2.67190 2.06897 2.67069 2.06686 2.66758 2.06717 2.66837 2.06852 2.08331 2.10207 2.08497 2.09069 2.08928 2.67033 2.07135 2.67091 2.07159 2.67321 2.07161 2.67291 2.07119 2.07125 2.07122 1.90503 1.87545 2.14304 2.05672 2.08025 1.91305 2.13464 2.23346 1.83040 1.91672 1.93600 1.94149 1.91995 1.91794 2.18321 2.27923 1.82071 2.18485 1.98515 2.11318 2.13096 2.06873 2.08243 2.09190 2.10760 2.08304 1.99900 1.92091 1.88866 1.90256 1.90447 1.84159 1.96741 1.87494 1.87074 1.94997 1.91289 1.88433 2.09689 2.09412 2.09212 2.09976 2.06979 2.11363 2.10078 2.07086 2.11150 2.09767 2.09280 2.09259 1.96605 1.82489 1.93786 1.92664 1.90696 1.89936 1.92316 1.95081 1.92177 1.89432 1.89072 1.88151 2.10248 2.08582 2.09489 2.09964 2.08867 2.09487 2.09941 2.08934 2.09444 2.10149 2.08672 2.09498 2.08437 2.09927 2.09955 2.08475 2.09963 2.09880 1.24467 -2.94601 -0.90055 0.00012 2.08778 -2.07192 3.13635 -0.00281 3.02097 -0.12322 -0.03428 3.10472 1.67152 -0.47905 -2.48322 -1.55753 2.57508 0.57091 1.55282 -2.57473 -0.55342 -1.50563 0.65000 2.67132 3.12918 -0.00414 0.05105 -3.08227 0.00469 -3.13458 3.07824 -0.06104 -3.13017 0.00251 1.08200 -2.06851 -1.04733 2.08534 -2.63197 0.55941 -0.61354 2.57784 1.51696 -1.57484 -0.27163 2.90895 -2.28879 0.89180 1.85114 -1.25146 -3.09310 0.06008 -0.00167 -3.13168 3.09039 -0.06164 -0.00283 3.12833 -3.10327 0.04170 -0.00012 -3.13834 3.10740 -0.05144 0.00461 3.12895 1.17095 -0.86173 -2.94982 -2.95183 1.29868 -0.78941 -0.94885 -2.98153 1.21357 -1.06701 1.04085 3.13161 3.10277 -1.07256 1.01820 1.01493 3.12279 -1.06964 0.00564 -3.13652 3.13567 -0.00650 -0.00198 3.13998 3.13615 -0.00508 0.00341 -3.13833 -3.12750 0.01394 -0.00704 3.13590 -3.13138 0.01156 -0.00506 3.13736 3.13711 -0.00366 -0.00039 -3.14126 3.14083 -0.00003 0.00054 3.14131 -3.14090 -0.00013 0.00490 -3.13743 -3.13805 0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.008254 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.495163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 7 17 45 6 8 8 11 12 7 8 25 7 9 10 13 15 14 16 17 26 27 18 28 29 19 30 20 31 21 32 22 33 34 35 36 37 38 23 39 24 40 23 41 24 42 43 44 1.2559 1.4695 0.9909 1.4977 1.3227 1.3785 1.469 1.4852 1.4031 1.4252 1.019 1.5686 1.5524 1.5521 1.4167 1.4177 1.4159 1.4178 1.5477 1.1082 1.1085 1.5431 1.1038 1.1028 1.4139 1.0949 1.4133 1.0937 1.4117 1.0939 1.4121 1.0946 1.1025 1.1124 1.1034 1.1063 1.1056 1.4131 1.0961 1.4134 1.0962 1.4146 1.0963 1.4144 1.096 1.0961 1.0961 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 6 8 8 11 7 7 8 3 3 3 7 7 9 1 1 5 3 3 4 6 6 13 6 6 14 4 4 4 17 17 26 4 4 4 18 18 28 9 9 19 10 10 20 9 9 21 10 10 22 2 2 2 11 11 34 12 12 12 36 36 37 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 8 11 12 12 8 25 25 7 9 10 9 10 10 5 6 6 4 5 5 13 15 15 14 16 16 17 26 27 26 27 27 18 28 29 28 29 29 19 30 30 20 31 31 21 32 32 22 33 33 11 34 35 34 35 35 36 37 38 37 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 109.1679 107.4555 122.8084 117.8454 119.1611 109.6021 122.2996 127.9826 104.8735 109.8314 110.9163 111.2279 110.0386 109.8674 125.0753 130.5982 104.3247 125.1904 113.7435 121.0659 122.0807 118.5449 119.3147 119.8515 120.7631 119.3479 114.543 110.0771 108.2208 108.9919 109.1094 105.505 112.7172 107.4079 107.1912 111.7478 109.6027 107.9575 120.1448 119.9829 119.8692 120.3077 118.5905 121.1014 120.3652 118.655 120.9771 120.1892 119.908 119.8957 112.6419 104.5681 111.0383 110.3844 109.2461 108.8335 110.1806 111.7731 110.1176 108.5371 108.3242 107.8084 120.4608 119.5119 120.0273 120.3011 119.674 120.025 120.2873 119.7123 120.0005 120.4052 119.5617 120.0331 119.4263 120.2794 120.2943 119.4479 120.2995 120.2526 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 45 45 45 8 8 8 6 6 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 8 8 25 25 7 7 25 25 3 3 9 9 10 10 3 3 7 7 10 10 3 3 7 7 9 9 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 9 9 30 30 10 10 31 31 9 9 32 32 10 10 33 33 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 11 34 35 7 9 10 4 5 3 5 3 5 17 26 27 17 26 27 18 28 29 18 28 29 1 6 1 6 3 4 3 4 1 5 1 5 1 5 13 15 13 15 13 15 14 16 14 16 14 16 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 71.5005 -168.609 -51.3943 0.0054 119.6112 -118.7483 179.7014 -0.1588 173.0383 -7.1111 -1.9689 177.8817 95.8764 -27.3399 -142.1719 -89.1792 147.6045 32.7725 88.8587 -147.6212 -31.8217 -86.3363 37.1838 152.9833 179.3181 -0.2356 2.9382 -176.6155 0.2662 -179.6004 176.3836 -3.483 -179.3753 0.1436 61.9571 -118.524 -60.0315 119.4874 -150.9449 31.8858 -35.2985 147.5322 86.7895 -90.3799 -15.6378 166.6056 -131.2259 51.0176 105.9816 -71.7749 -177.25 3.4013 -0.1018 -179.4505 177.0857 -3.5076 -0.1636 179.243 -177.7911 2.41 -0.0027 -179.8016 178.0291 -2.9408 0.2614 179.2915 67.0737 -49.3969 -169.0343 -169.1284 74.4009 -45.2364 -54.3921 -170.8627 69.4999 -61.1493 59.6171 179.4213 177.7731 -61.4605 58.3436 58.141 178.9074 -61.2884 0.3312 -179.7059 179.6806 -0.3564 -0.1176 179.9086 179.6762 -0.2976 0.2026 -179.8115 -179.19 0.7958 -0.4026 179.6773 -179.4328 0.6471 -0.2917 179.7563 179.7455 -0.2064 -0.0206 -179.9784 179.9532 -0.0047 0.0252 179.9772 -179.9606 -0.0086 0.2803 -179.7618 -179.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.525888 0.000000 3.604281 5.548577 0.000000 4.731588 3.137811 2.459089 0.000000 2.312755 5.230046 2.305359 2.467539 0.000000 2.536383 6.822908 1.500886 3.691732 2.385144 0.000000 1.204405 6.600568 2.415335 3.655540 1.424784 1.571375 0.000000 3.485258 4.522350 1.321649 1.413439 1.448702 2.310094 2.334085 0.000000 3.186179 7.747616 2.480802 4.717399 3.463062 1.522080 2.554927 3.391354 0.000000 3.172423 7.721934 2.492975 4.623927 3.472380 1.521895 2.546161 3.383277 2.486531 0.000000 5.264017 2.456555 3.640853 1.494505 2.998263 4.713438 4.352968 2.472671 5.531161 5.851031 0.000000 5.938503 3.134669 2.904475 1.498377 3.807159 4.370756 4.780189 2.471656 5.283289 5.092374 2.508274 0.000000 3.031014 8.757085 3.740130 5.781801 4.076529 2.539244 2.934247 4.419771 1.402552 3.293741 6.409566 6.532740 0.000000 4.523694 7.803041 2.838267 4.858697 4.385149 2.535169 3.762852 3.877244 3.367866 1.401931 6.253348 4.919576 4.396423 0.000000 4.553910 7.894252 2.837760 5.034563 4.411682 2.530845 3.791340 3.923830 1.402627 3.322019 5.855483 5.247059 2.425985 3.709844 0.000000 3.027458 8.773944 3.764901 5.713450 4.125346 2.534244 2.944619 4.443075 3.247353 1.403110 6.843719 6.347252 3.511285 2.426156 4.298173 0.000000 6.309151 1.431038 4.887775 2.466879 4.074849 5.968243 5.490582 3.679474 6.947209 6.927278 1.540186 3.144515 7.823238 7.231190 7.314818 7.849494 0.000000 6.524289 3.872585 3.208125 2.549012 4.539666 4.675160 5.340637 3.154260 5.171481 5.549154 3.163898 1.524914 6.447032 5.333614 4.763346 6.899920 4.078759 0.000000 4.328287 9.763016 4.860073 6.891798 5.344873 3.822326 4.295215 5.595825 2.424418 4.510909 7.417376 7.540470 1.397069 5.451850 2.796407 4.695952 8.893023 7.221063 0.000000 5.465025 8.902626 4.217161 6.078047 5.588115 3.820240 4.891639 5.176359 4.565877 2.424502 7.508761 6.057557 5.410894 1.398038 4.892457 2.796626 8.365412 6.542984 6.389098 0.000000 5.500739 8.999639 4.207878 6.280284 5.604415 3.817457 4.919593 5.214573 2.425170 4.532354 6.945783 6.462288 2.797047 4.917421 1.397658 5.309262 8.450751 5.772788 2.419247 5.958538 0.000000 4.311839 9.761796 4.886564 6.778194 5.386338 3.818772 4.295030 5.610732 4.477020 2.424697 8.004887 7.261224 4.721064 2.797158 5.350233 1.396664 8.903093 7.868117 5.758479 2.419472 6.284039 0.000000 5.412189 9.874798 5.051126 7.109216 5.999310 4.324729 5.125574 5.930900 2.802943 5.023371 7.656921 7.513014 2.424229 5.674232 2.423959 5.479036 9.177611 6.932724 1.398487 6.632468 1.398070 6.465802 0.000000 5.382039 9.822112 5.071212 6.937577 6.012276 4.324153 5.109136 5.919565 5.023041 2.802527 8.300221 7.139132 5.549666 2.424277 5.603448 2.423750 9.137164 7.717249 6.525844 1.397815 6.572368 1.398806 6.988578 0.000000 2.667503 5.019512 3.257377 2.754220 1.009614 3.362838 2.165819 2.194701 4.409850 4.340145 2.906976 4.222015 4.872983 5.256476 5.385849 4.829081 3.711320 5.094373 6.117896 6.382571 6.533021 6.035595 6.850069 6.720594 0.000000 4.627712 3.365983 3.794581 2.160554 2.552695 4.558056 3.889805 2.573888 5.293213 5.801127 1.110621 3.449776 5.958630 6.440541 5.805090 6.638508 2.183057 4.018742 6.959516 7.715215 6.829086 7.879828 7.350117 8.358336 2.266816 0.000000 5.936506 2.580512 3.986419 2.163114 3.755123 5.145810 4.986714 3.054168 5.714555 6.381118 1.114680 2.676482 6.618816 6.716583 5.803915 7.470072 2.188610 2.775129 7.465795 8.025092 6.756103 8.662898 7.528782 8.910460 3.807456 1.775496 0.000000 6.773124 2.317316 3.979114 2.104529 4.550094 5.410991 5.664741 3.368343 6.375677 6.083984 2.660218 1.119244 7.594486 5.872736 6.357824 7.286441 2.725113 2.185959 8.615926 6.919221 7.552064 8.149689 8.600075 7.990490 4.763198 3.735214 2.824704 0.000000 5.912850 4.010365 2.761403 2.116436 4.003059 4.149335 4.754042 2.670271 5.186632 4.547252 3.430339 1.115165 6.495264 4.141413 5.167433 5.805723 3.981639 2.177322 7.556891 5.152169 6.455266 6.561073 7.543102 6.284857 4.521756 4.262506 3.744613 1.801359 0.000000 2.293331 8.917234 4.109334 5.958312 3.899366 2.754114 2.615705 4.574111 2.172355 3.369945 6.536686 6.889735 1.093183 4.662282 3.421027 3.225236 7.854843 7.014667 2.156587 5.579700 3.890156 4.452097 3.410750 5.497052 4.553237 5.965203 6.894786 7.899028 6.841904 0.000000 5.047211 7.195936 2.478966 4.379742 4.438614 2.739220 4.094182 3.591082 3.491554 2.165923 5.801931 4.165876 4.734532 1.092062 3.492063 3.417074 6.788597 4.433835 5.710474 2.161698 4.735447 3.889206 5.715115 3.412988 5.338539 6.143593 6.142369 5.130639 3.364937 5.170729 0.000000 5.077994 7.332867 2.497277 4.581817 4.493634 2.729815 4.129146 3.669089 2.165356 3.409806 5.523760 4.513115 3.416056 3.427314 1.091915 4.614604 6.917425 3.934200 3.888299 4.640798 2.161961 5.572239 3.413104 5.586942 5.478695 5.680585 5.422275 5.614093 4.370423 4.325167 2.906199 0.000000 2.316709 8.973588 4.133694 5.944139 3.974817 2.743393 2.648250 4.618143 3.287627 2.171334 6.891982 6.787351 3.159100 3.420051 4.542631 1.093090 7.922031 7.339251 4.357014 3.889681 5.442141 2.157484 5.369683 3.411229 4.566956 6.512745 7.539579 7.715318 6.392500 2.563072 4.324888 5.050427 0.000000 6.170554 1.992587 4.891629 2.550829 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AuxInfo=1/0/N:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.942706 0.000000 3.666102 5.211898 0.000000 4.756645 3.103390 2.398215 0.000000 2.360344 4.751094 2.301915 2.441081 0.000000 2.569459 6.321838 1.497697 3.621581 2.349115 0.000000 1.255932 6.030518 2.431017 3.613881 1.403069 1.568647 0.000000 3.520502 4.207906 1.322734 1.378483 1.425174 2.276228 2.311150 0.000000 3.224408 7.570698 2.496118 4.620188 3.458439 1.552406 2.575668 3.377520 0.000000 3.187456 6.909586 2.512361 4.627090 3.452058 1.552121 2.557004 3.383723 2.541018 0.000000 5.231764 2.511118 3.737283 1.469046 2.913896 4.742002 4.297343 2.500557 5.725075 5.792672 0.000000 5.972784 3.349451 2.844276 1.485194 3.781755 4.316286 4.751627 2.453277 5.158541 5.149627 2.547577 0.000000 3.093173 8.612945 3.780847 5.704856 4.108132 2.598647 2.994466 4.429149 1.416658 3.375984 6.619429 6.418544 0.000000 4.504703 6.764542 2.819446 4.779660 4.275131 2.569357 3.724747 3.801825 3.518553 1.415893 6.070590 4.937654 4.573367 0.000000 4.610225 7.930863 2.837698 4.913018 4.415340 2.554025 3.819596 3.912524 1.417670 3.362829 6.149456 5.062212 2.446080 3.880217 0.000000 3.115633 7.970206 3.829504 5.831721 4.228014 2.582740 3.052931 4.535517 3.220376 1.417833 6.852895 6.499000 3.501442 2.445976 4.238708 0.000000 5.782840 1.469470 4.649776 2.538153 3.635468 5.557495 4.981165 3.439656 6.774895 6.314718 1.547680 3.413565 7.658188 6.469123 7.320083 7.267732 0.000000 6.652876 4.554758 3.471712 2.521328 4.579316 4.886091 5.444121 3.296687 5.295875 5.926201 3.355774 1.543105 6.508097 5.802875 4.884516 7.289225 4.546557 0.000000 4.419497 9.816538 4.908034 6.810367 5.404877 3.892006 4.379131 5.621939 2.453142 4.595457 7.727492 7.391830 1.413924 5.659597 2.820844 4.657310 8.879557 7.235394 0.000000 5.468976 7.709102 4.226714 6.062407 5.522349 3.873382 4.890869 5.145763 4.706320 2.453915 7.307347 6.151124 5.587961 1.413268 5.038259 2.824031 7.525299 7.076602 6.590295 0.000000 5.585647 9.225655 4.226165 6.164892 5.642506 3.862061 4.979224 5.226371 2.454762 4.583471 7.331525 6.253862 2.824931 5.113823 1.411652 5.230415 8.591242 5.823786 2.441762 6.128078 0.000000 4.394664 8.780497 4.955079 6.918036 5.482629 3.880627 4.398642 5.705695 4.488309 2.453101 7.964745 7.458658 4.752724 2.821885 5.319974 1.412069 8.216746 8.335671 5.755549 2.442164 6.227610 0.000000 5.514658 10.098963 5.094684 7.016203 6.065066 4.392702 5.211770 5.962600 2.841739 5.097731 8.050500 7.329171 2.453941 5.892439 2.451150 5.411978 9.304440 6.945913 1.413103 6.831123 1.414610 6.424204 0.000000 5.430581 8.670706 5.121873 7.024492 6.038819 4.392478 5.169996 5.967083 5.108793 2.840923 8.172269 7.317190 5.668677 2.451687 5.663528 2.452818 8.339755 8.250740 6.637517 1.413419 6.628910 1.414448 7.072230 0.000000 2.674924 4.544183 3.276248 2.789932 1.019014 3.334821 2.129543 2.203868 4.383597 4.344158 2.724417 4.256021 4.863492 5.167553 5.374142 4.969295 3.236563 5.085438 6.133763 6.343672 6.546580 6.179649 6.879314 6.787550 0.000000 4.689532 3.442338 3.937584 2.122275 2.564898 4.659708 3.926395 2.650381 5.523456 5.844566 1.108237 3.415628 6.211365 6.369360 6.104422 6.762902 2.177124 4.000801 7.297149 7.640958 7.208819 7.968029 7.749971 8.363480 2.131886 0.000000 6.189705 2.722908 4.415912 2.098875 3.881798 5.547486 5.230894 3.308303 6.366285 6.670292 1.108517 2.634868 7.286478 6.874937 6.602113 7.800284 2.178858 3.039849 8.278176 8.136222 7.686208 8.927558 8.465056 9.084156 3.724146 1.764599 0.000000 6.753143 2.606805 3.824325 2.098801 4.486182 5.264137 5.573088 3.288046 6.215066 5.974978 2.647490 1.103763 7.464060 5.648972 6.152456 7.295908 3.100972 2.204911 8.474835 6.747097 7.349157 8.171079 8.432615 7.939175 4.788095 3.699458 2.560511 0.000000 5.888944 3.932505 2.460128 2.095278 3.931476 3.922602 4.645620 2.537806 4.815479 4.491647 3.398423 1.102812 6.166684 4.054325 4.652048 5.881364 4.077887 2.176978 7.153040 5.198750 5.900216 6.717538 7.047848 6.437185 4.580327 4.207174 3.678486 1.784676 0.000000 2.343083 8.618893 4.152003 5.894424 3.922508 2.813137 2.673003 4.577197 2.180792 3.467624 6.653445 6.806783 1.094853 4.822899 3.440378 3.280953 7.555915 7.066183 2.177107 5.759486 3.919753 4.548923 3.443330 5.653306 4.528939 6.138325 7.420555 7.791374 6.604288 0.000000 4.978077 6.144165 2.387723 4.157969 4.221724 2.739597 3.985339 3.403770 3.680095 2.164069 5.535200 4.055313 4.940632 1.093741 3.757483 3.429642 6.000145 4.894337 5.978576 2.188727 5.044432 3.915488 6.028558 3.448979 5.131627 5.978343 6.226550 4.752053 3.088143 5.327179 0.000000 5.102758 7.342804 2.452684 4.428040 4.451813 2.715147 4.115982 3.620987 2.166492 3.423939 5.775498 4.301961 3.430181 3.565791 1.093892 4.554558 6.911981 4.119376 3.914572 4.759386 2.186079 5.538734 3.448003 5.630134 5.434922 5.923214 6.159888 5.364906 3.789437 4.334958 3.157830 0.000000 2.480789 8.327259 4.212121 6.102288 4.155036 2.784844 2.819606 4.751643 3.186707 2.180857 6.981455 6.946449 3.043434 3.439202 4.412544 1.094626 7.455109 7.659157 4.201112 3.918604 5.274134 2.175537 5.193257 3.442628 4.788489 6.716264 7.940708 7.778929 6.467973 2.531925 4.332903 4.937646 0.000000 5.165796 2.046878 4.389891 2.741784 3.237079 5.101425 4.448039 3.251367 6.455901 5.664122 2.190739 3.752943 7.299443 5.841086 7.144296 6.502192 1.102451 5.060256 8.603197 6.800531 8.472602 7.370729 9.132641 7.511978 2.846615 2.615049 3.093145 3.582220 4.158840 7.102363 5.514045 6.791847 6.705501 0.000000 6.247200 2.137824 5.582485 3.466631 4.251759 6.379179 5.602116 4.307216 7.541128 7.197880 2.183487 4.396278 8.299007 7.464161 8.156210 8.053874 1.112360 5.363966 9.501819 8.515369 9.378964 9.031598 9.999153 9.248678 3.623416 2.413863 2.572039 4.054804 5.143518 8.110627 7.053497 7.826341 8.131580 1.801251 0.000000 6.158581 5.367620 3.007434 2.795827 4.335318 4.277175 4.974227 3.112266 4.424605 5.411855 3.808496 2.184788 5.606502 5.421935 3.894915 6.741303 5.139582 1.103357 6.228556 6.745927 4.752987 7.843209 5.871275 7.852233 4.975652 4.220672 3.668303 3.112384 2.505441 6.257619 4.594367 3.193595 7.055699 5.521506 5.953888 0.000000 6.992588 4.525325 4.208443 2.809725 4.848552 5.541443 5.854598 3.758256 5.908944 6.717049 3.158325 2.207187 6.993723 6.732088 5.587494 8.027513 4.428369 1.106340 7.686473 8.040389 6.439162 9.149165 7.448358 9.162177 5.170528 3.701920 2.528822 2.584827 3.109304 7.489128 5.879022 4.953883 8.288885 5.132633 5.058468 1.793752 0.000000 7.619766 5.070960 4.229256 3.468934 5.588864 5.664908 6.388153 4.242019 6.018790 6.552167 4.301174 2.185653 7.288666 6.225147 5.412374 7.952680 5.330295 1.105589 7.934717 7.397945 6.260906 8.897447 7.491025 8.661606 6.130147 5.040629 3.897699 2.539967 2.525924 7.926885 5.223012 4.519348 8.420450 5.856831 6.170180 1.790742 1.787312 0.000000 4.805541 10.656332 5.880102 7.697442 6.100175 4.770501 5.019543 6.494214 3.442628 5.403221 8.510464 8.375714 2.174292 6.549727 3.916937 5.234667 9.635875 8.226463 1.096114 7.397510 3.437270 6.266688 2.179111 7.279403 6.725141 7.978731 9.078779 9.447312 8.178586 2.499145 6.958332 5.010614 4.604374 9.334366 10.182757 7.227596 8.611033 8.961212 0.000000 6.483113 7.879163 4.833310 6.485106 6.297141 4.743828 5.818712 5.746489 5.566068 3.444060 7.754292 6.352838 6.546122 2.175558 5.701901 3.920258 7.896371 7.287447 7.492000 1.096240 6.764146 3.437660 7.593169 2.179474 7.108877 8.217578 8.514496 6.838121 5.322630 6.792836 2.521009 5.257062 5.014835 7.214206 8.928632 7.053275 8.302609 7.458725 8.342135 0.000000 6.623649 9.673242 4.847948 6.661297 6.473597 4.727708 5.933418 5.878645 3.445244 5.384820 7.864732 6.522352 3.921172 5.694506 2.174529 6.122054 9.161096 5.907046 3.436982 6.651685 1.096253 7.023012 2.180294 7.264023 7.387380 7.837117 8.102365 7.588058 6.148271 5.015999 5.485351 2.518100 6.268248 9.121196 9.980389 4.839617 6.544283 6.167661 4.346132 7.148773 0.000000 4.812983 9.669575 5.938200 7.862195 6.234331 4.754373 5.070898 6.620396 5.236504 3.442943 8.830791 8.486664 5.243015 3.917896 6.141477 2.173094 9.038973 9.361778 6.148528 3.437353 6.925442 1.096030 6.933795 2.180315 6.845948 8.752166 9.824222 9.195498 7.780522 4.892671 5.011456 6.475489 2.498420 8.148818 9.788579 8.845535 10.141612 9.956027 6.489061 4.346532 7.756642 0.000000 6.514979 11.115209 6.154964 8.019109 7.118957 5.488604 6.276673 7.013348 3.937807 6.150757 9.027385 8.276392 3.447404 6.902906 3.445043 6.394905 10.324103 7.769587 2.181776 7.773581 2.183294 7.329622 1.096069 7.971590 7.904891 8.705621 9.380508 9.379014 8.013195 4.348335 7.032289 4.356991 6.145202 10.189334 10.997292 6.674201 8.230516 8.253363 2.514272 8.500238 2.515649 7.768311 0.000000 6.423609 9.491774 6.183613 8.027548 7.089179 5.488464 6.231657 7.017447 6.163677 3.936975 9.161268 8.263732 6.666669 3.445768 6.663382 3.446034 9.237140 9.225540 7.564029 2.182262 7.556560 2.182688 7.974690 1.096052 7.802711 9.384876 10.075557 8.826056 7.345924 6.630314 4.358490 6.612106 4.347532 8.375356 10.142743 8.858073 10.161061 9.577458 8.153290 2.514934 8.139275 2.515219 8.818949 0.000000 7.667944 0.990945 5.827025 3.560913 5.405761 7.014718 6.738709 4.809894 8.160841 7.714320 2.789834 3.629052 9.205306 7.572987 8.426726 8.820603 2.024238 4.573758 10.344492 8.562983 9.660587 9.678414 10.558001 9.569570 5.165432 3.704360 2.601181 2.767840 4.371747 9.259450 6.884201 7.812204 9.152985 2.875145 2.357043 5.489954 4.352466 5.010209 11.188471 8.707182 10.043768 10.583203 11.537319 10.405550 0.000000 0.3072538 0.1670037 0.1396580 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15161 LenP2D= 47445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.75D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.46812991744 -1049.42709673863 0.041033178811 -1049.78098274578 -0.353886007148 -1049.79372030266 -0.012737556880 -1049.91560560892 -0.121885306266 -1049.92065750128 -0.005051892360 -1049.92179472264 -0.001137221362 -1049.92206137700 -0.000266654352 -1049.92209254594 -0.000031168948 -1049.92224633480 -0.000153788852 -1049.92225212160 -0.000005786807 -1049.92224961033 0.000002511275 -1049.92225277242 -0.000003162091 -1049.92225286308 -0.000000090666 -1049.92225286881 -0.000000005728 -1049.92225286908 -0.000000000265 -1049.92225286914 -0.000000000065 -1049.92225286911 0.000000000033 -1049.92225287 18 1.045476022760e+03 -6.514025735746e+03 2.384747000094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44744911e+00 -9.04617508e-01 5.67725718e-02 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 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 0.041382347 0.018116443 0.063323617 -0.017137110 0.005039142 -0.022402518 -0.008623118 0.000504732 -0.008105895 0.021084038 -0.018716096 0.001976347 0.007714163 -0.006622891 -0.029924358 -0.022242601 -0.000533978 0.005838790 -0.049487212 -0.017986955 -0.049239277 0.005245030 0.009187455 0.009893943 -0.003429632 0.000514284 0.002931954 -0.003427168 0.000123558 0.002557964 -0.001028499 0.012649970 0.006499615 -0.006710598 0.018137424 -0.003377375 0.001913505 0.005489540 0.008477997 -0.005989614 -0.004967435 -0.008204410 -0.005842506 0.001195560 -0.009127964 0.003137290 -0.001956781 0.009700127 0.001620271 0.003718416 0.009527087 0.009021178 -0.005486288 -0.003020782 0.006082934 -0.002108380 0.006265059 -0.000728725 0.001463383 -0.008280756 -0.000049500 -0.004203630 -0.007338235 0.005691634 0.004851727 0.004727322 0.006811138 -0.008559289 0.000374581 0.005612741 0.008939526 -0.003272578 -0.002971151 0.002760551 0.008215296 0.002081225 0.003307506 -0.004505145 0.000194047 0.002037828 0.000558407 0.009609567 -0.001816805 0.001339044 -0.002050887 -0.005656083 0.004182583 -0.000881199 0.000142752 0.000519361 -0.002136563 -0.001216428 0.001391604 -0.002231105 0.001090105 0.000480782 -0.000613022 -0.000000601 0.000571812 0.005852305 -0.006428429 0.006289492 0.000948336 -0.000008975 0.006802762 0.001458535 0.001565040 0.001622835 -0.005226405 -0.005527139 0.002751062 -0.003450210 0.001352040 -0.005118669 0.002981336 -0.000981407 0.003737890 -0.000438089 0.001344112 -0.004984728 0.000113079 -0.003047577 -0.004244390 0.002959417 0.002564437 0.002950740 0.003395713 -0.004401487 -0.000203893 0.002725982 0.004375118 -0.002003192 -0.002940897 -0.010243998 -0.000153909 0.063323617 0.011368584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.93975105688 -1049.94081977345 -0.001068716574 -1049.94081534666 0.000004426794 -1049.94082519441 -0.000009847753 -1049.94116415528 -0.000338960870 -1049.94116757350 -0.000003418225 -1049.94116492450 0.000002649008 -1049.94116850860 -0.000003584107 -1049.94116865235 -0.000000143746 -1049.94116865664 -0.000000004286 -1049.94116865678 -0.000000000144 -1049.94116865681 -0.000000000034 -1049.94116865690 -0.000000000088 -1049.94116866 13 1.044706814119e+03 -6.494571844613e+03 2.375506702325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.781812 -18.755169 -14.053122 -14.041600 -13.974106 -10.015053 -10.010161 -9.969671 -9.965470 -9.955661 -9.935053 -9.910847 -9.909162 -9.896155 -9.895861 -9.895696 -9.894725 -9.894376 -9.894165 -9.891781 -9.891385 -9.891104 -9.890549 -9.889911 -0.973327 -0.949442 -0.928845 -0.867053 -0.811636 -0.767303 -0.761531 -0.718625 -0.705154 -0.679860 -0.663210 -0.662334 -0.660491 -0.630211 -0.599513 -0.589104 -0.569952 -0.540291 -0.531219 -0.530675 -0.528183 -0.511201 -0.500848 -0.460722 -0.455713 -0.454794 -0.443588 -0.435699 -0.427639 -0.409910 -0.405215 -0.403573 -0.388661 -0.387924 -0.385629 -0.381239 -0.369169 -0.367113 -0.364280 -0.359324 -0.357431 -0.354498 -0.348502 -0.332301 -0.321104 -0.316486 -0.311206 -0.308081 -0.301793 -0.297451 -0.291321 -0.289745 -0.285788 -0.250135 -0.247348 -0.232588 -0.220838 -0.216412 -0.211867 -0.203076 -0.199001 -0.186154 -0.053444 -0.036895 -0.031242 -0.019859 -0.012307 0.012888 0.019366 0.031523 0.067366 0.074438 0.079577 0.089865 0.096138 0.100363 0.104596 0.112187 0.115549 0.120588 0.128088 0.129563 0.135949 0.138937 0.141117 0.143816 0.147679 0.148569 0.156626 0.162193 0.165425 0.174024 0.179323 0.182242 0.186000 0.191152 0.194702 0.200080 0.208365 0.218577 0.220235 0.222068 0.225207 0.230448 0.237870 0.243671 0.248087 0.255463 0.266004 0.270260 0.272714 0.278952 0.283698 0.288659 0.291329 0.298187 0.303493 0.307381 0.310813 0.311945 0.317845 0.322563 0.329941 0.336222 0.342518 0.351280 0.359904 0.364355 0.366037 0.370584 0.373263 0.375428 0.379212 0.379797 0.390111 0.394697 0.402046 0.405129 0.407007 0.418567 0.420781 0.429325 0.431040 0.436792 0.442105 0.442474 0.455663 0.458760 0.466517 0.469073 0.481155 0.488506 0.495274 0.497072 0.507238 0.512597 0.519627 0.530830 0.547939 0.563892 0.570335 0.578668 0.602483 0.610627 0.620582 0.632100 0.637244 0.643070 0.644002 0.656068 0.671861 0.682995 0.692105 0.703430 0.705608 0.718022 0.734860 0.735206 0.743948 0.762675 0.777459 0.782859 0.808532 0.813717 0.826514 0.840556 0.849264 0.859874 0.867576 0.878592 0.897463 0.907053 0.917102 0.926346 0.929012 0.936242 0.941242 0.968875 0.980297 0.983338 0.989891 1.008410 1.019307 1.030417 1.035397 1.042563 1.061435 1.079259 1.079984 1.094760 1.117492 1.124140 1.135453 1.137331 1.151500 1.166519 1.182016 1.194926 1.196729 1.227975 1.234497 1.296723 1.322020 1.338713 1.379437 1.405280 1.421556 1.469257 1.518894 1.522572 1.543773 1.613411 1.620486 1.745063 22.294893 22.392976 22.428912 22.456382 22.488277 22.529886 22.566191 22.571504 22.573929 22.579569 22.598159 22.640362 22.654749 22.695066 22.700154 22.707015 22.725586 22.784288 22.809926 31.470060 31.537727 31.621682 41.449360 41.566934 29.119061 29.116860 22.043413 22.046365 22.045898 15.955991 15.957177 15.959921 15.958022 15.956569 15.958743 15.954678 15.954604 15.955758 15.955456 15.956343 15.955844 15.955704 15.956067 15.954254 15.957115 15.954371 15.954213 15.954495 2.303670 2.515594 2.132993 1.944013 1.930005 1.587592 1.494494 1.568764 1.595163 1.593457 1.602472 1.632668 1.618905 1.697283 1.572299 1.546565 1.547346 1.507424 1.573978 1.540546 1.498450 1.494948 1.443006 1.015001 1.481487 1.293319 1.196810 1.395869 1.312092 1.307479 1.307177 1.376617 1.336670 1.289821 1.408566 1.834416 1.426458 1.372830 1.365768 1.223790 1.374206 1.478860 1.394684 1.207599 1.491518 1.114638 1.268365 1.029485 1.373479 1.966250 1.377482 1.418741 1.382556 2.176521 2.033961 2.016522 1.317181 1.125203 1.167878 1.271407 2.088468 1.855678 2.079502 1.432641 1.344927 1.446595 1.551522 1.840786 1.675423 1.427327 1.764236 1.375910 1.284773 1.787669 1.526966 1.270913 1.269774 1.340794 1.461269 1.410465 1.446629 1.489227 1.458814 1.426174 1.249087 1.174351 1.290904 1.155419 1.384897 1.319383 1.125176 1.372827 1.341758 1.368819 1.482865 1.580261 1.844980 1.323610 1.269359 1.185312 1.409890 1.674319 1.184166 1.667886 1.188775 1.653836 1.485068 1.400891 1.552884 1.479964 1.328078 1.518359 1.435184 1.432036 1.457235 1.465962 1.430893 1.732450 1.569833 2.100075 1.718711 1.344559 1.580402 1.561061 2.272080 1.583209 1.817564 1.813885 1.908957 1.558430 2.104598 1.866024 1.830031 1.574119 2.005060 1.720246 1.868725 1.759641 1.889401 1.745174 2.255294 1.948661 1.846038 2.109859 2.109696 1.774166 2.249625 2.217612 2.147351 2.528997 2.629646 1.849491 2.179754 1.888017 2.122004 2.450243 1.835394 2.211469 2.076146 1.921960 1.923813 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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 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 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 1.13251 0.85916 0.97257 0.86501 1.24943 1.03223 1.09831 0.39679 0.36538 0.26244 1.13238 0.85948 0.94921 0.90804 1.11850 1.19461 1.11770 0.33444 0.43265 0.37634 1.15973 0.83029 0.86662 0.83384 0.86899 0.98036 1.07578 -0.05349 0.30732 0.29465 1.15908 0.83118 0.81053 0.70028 0.94226 1.20687 0.95337 0.03688 0.41892 0.06756 1.15915 0.83106 0.82759 0.72272 0.98790 1.15494 0.98189 0.15157 0.46977 0.15386 1.17434 0.81369 0.71443 0.76962 0.85808 0.89070 0.82599 0.01351 0.12397 0.04862 1.17460 0.81390 0.78975 0.28889 0.83329 0.72284 0.90581 0.09725 0.14417 0.09818 1.17438 0.81437 0.78230 0.17420 0.89643 0.83318 0.82162 -0.04903 0.16284 0.13307 1.17442 0.81384 0.75391 0.41399 0.83380 0.82767 0.90989 -0.01530 -0.00485 -0.14915 1.17442 0.81383 0.75336 0.41691 0.83515 0.83841 0.89930 0.01820 -0.06339 -0.12008 1.17432 0.81424 0.73327 0.63302 0.84435 0.91104 0.88478 0.12255 0.12827 0.18680 1.17433 0.81423 0.73577 0.63261 0.97373 0.90708 0.74995 0.18870 0.09489 0.08223 1.17437 0.81402 0.75045 0.56731 0.84074 0.85659 0.92232 0.10532 0.15697 0.21227 1.17439 0.81402 0.75248 0.55730 0.84608 0.87396 0.89304 0.21594 0.10560 0.16197 1.17439 0.81400 0.75312 0.55554 0.86009 0.84264 0.90976 0.15251 0.12227 0.19820 1.17437 0.81401 0.75175 0.56295 0.82438 0.87257 0.92087 0.14054 0.08375 0.20983 1.17444 0.81425 0.74556 0.59923 0.88246 0.91342 0.78016 0.16869 0.14932 0.07447 1.17425 0.81437 0.72599 0.67993 0.93132 0.86139 0.91483 0.23693 0.12102 0.20872 1.17441 0.81411 0.75416 0.52844 0.85121 0.84492 0.90793 0.17064 0.10498 0.08935 1.17441 0.81413 0.75411 0.52487 0.82853 0.86928 0.90665 0.11334 0.08238 0.15699 1.17441 0.81412 0.75402 0.52608 0.84400 0.85124 0.90952 0.08065 0.15633 0.11755 1.17441 0.81412 0.75438 0.52682 0.83718 0.87227 0.89544 0.20656 0.10736 0.05639 1.17442 0.81416 0.75492 0.53655 0.85439 0.85597 0.89228 0.17218 0.18393 0.00601 1.17442 0.81416 0.75498 0.53689 0.83161 0.88190 0.88895 0.15545 0.17456 0.03152 0.48848 0.19137 0.51366 0.28463 0.51220 0.25278 0.51385 0.25661 0.51035 0.23700 0.51233 0.21372 0.51207 0.22176 0.51255 0.22522 0.51265 0.23426 0.51396 0.25054 0.51307 0.29036 0.50827 0.23546 0.51118 0.29018 0.50883 0.27184 0.51645 0.26116 0.51653 0.26246 0.51651 0.26237 0.51642 0.26106 0.51635 0.25893 0.51636 0.25911 0.49019 0.17241 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 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 -0.233846 -0.423337 -0.164089 -0.126916 -0.440451 -0.232951 0.131334 0.256639 0.441777 0.433904 -0.432649 -0.353523 -0.400364 -0.394773 -0.382523 -0.355014 -0.302020 -0.668755 -0.240167 -0.224688 -0.227927 -0.244918 -0.244819 -0.244453 0.320152 0.201717 0.235028 0.229535 0.252647 0.273950 0.266166 0.262229 0.253085 0.235507 0.196575 0.256266 0.198646 0.219333 0.222381 0.221013 0.221119 0.222519 0.224723 0.224532 0.337405 0.00000 -2.27187973e+00 -9.89727775e-01 -1.72320011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7745 -2.5156 -0.0438 6.2989 -111.6590 -141.0746 -138.8997 11.6600 -6.0358 -0.0974 18.8855 -10.5302 -8.3553 11.6600 -6.0358 -0.0974 -115.7373 12.1648 -26.3354 64.3290 -74.2132 50.6871 -8.6194 -4.7859 -15.1518 -9.4402 -5604.5506 -3160.9327 -1574.5875 238.2876 -94.5612 -14.9858 18.5052 -114.1526 0.2631 -1551.2042 -1246.5042 -740.2554 56.4519 -69.4980 -33.7362 0 -1049.9411687 6.599E-9 4.704E-5 14.040881,-7.8289434,-6.2119377,8.6689367,-4.4874351,-0.0724425 C01 [X(C19H21N3O2)] -2.2718797 -0.9897278 -0.017232 @ 0.000087893 0.000048911 0.000094383 0.000013283 0.000076554 0.000071975 0.000059611 0.000016602 0.000000645 -0.000020189 -0.000038543 -0.000228258 0.000161860 0.000037342 0.000013808 0.000038740 -0.000066182 -0.000118276 -0.000224487 -0.000038103 -0.000025398 -0.000037320 -0.000019732 0.000081036 -0.000057227 -0.000034769 0.000021115 -0.000029945 0.000083366 0.000021920 -0.000088892 -0.000008477 0.000120760 0.000031963 0.000108573 0.000134703 0.000039421 0.000009993 -0.000008096 0.000000620 0.000001257 0.000000159 0.000012554 -0.000017193 -0.000013967 0.000031572 -0.000017817 -0.000020884 0.000008174 -0.000059396 -0.000067339 0.000031797 -0.000052533 -0.000009395 -0.000004367 0.000010746 -0.000021984 0.000021852 0.000010088 0.000018264 0.000014600 0.000011216 0.000015869 -0.000011821 -0.000013760 -0.000005359 -0.000008869 -0.000000718 0.000005851 -0.000017822 -0.000004415 -0.000007819 -0.000010858 -0.000005674 -0.000024671 0.000032109 0.000004302 -0.000025436 0.000017411 -0.000003369 -0.000019050 -0.000002291 -0.000033526 -0.000018964 0.000017985 -0.000007232 0.000011157 -0.000037944 -0.000032156 0.000012730 0.000002832 0.000000729 0.000012151 -0.000004168 0.000013044 0.000006112 -0.000019552 0.000025945 0.000000493 -0.000015088 0.000005036 -0.000022900 -0.000005535 0.000036713 -0.000000818 -0.000021588 -0.000002223 0.000002170 -0.000002963 -0.000005376 -0.000006509 -0.000013169 0.000008494 -0.000004664 -0.000005140 0.000008047 -0.000001051 -0.000003400 -0.000002005 0.000000106 -0.000001230 0.000003175 -0.000000807 -0.000003627 -0.000003076 0.000000766 -0.000001205 0.000003962 0.000001629 -0.000003625 -0.000001635 0.000002628 0.000028042 -0.000056186 0.000001216 302.2221999999998 AuxInfo=1/0/N:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233618 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5676.inp" -scrdir="/scratch/" chk=000233618-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233618 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000057 0.092705 0.025756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.4172122128 282 660 282 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 302.2221999999998 AuxInfo=1/0/N:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.942705 0.000000 3.666102 5.211897 0.000000 4.756645 3.103389 2.398215 0.000000 2.360344 4.751093 2.301915 2.441080 0.000000 2.569459 6.321838 1.497697 3.621582 2.349115 0.000000 1.255932 6.030517 2.431017 3.613881 1.403068 1.568647 0.000000 3.520503 4.207905 1.322734 1.378483 1.425175 2.276229 2.311150 0.000000 3.224408 7.570698 2.496119 4.620188 3.458439 1.552406 2.575668 3.377521 0.000000 3.187456 6.909585 2.512362 4.627090 3.452057 1.552121 2.557005 3.383723 2.541018 0.000000 5.231763 2.511118 3.737282 1.469045 2.913896 4.742001 4.297343 2.500556 5.725074 5.792671 0.000000 5.972783 3.349451 2.844276 1.485194 3.781754 4.316286 4.751627 2.453276 5.158541 5.149627 2.547577 0.000000 3.093174 8.612945 3.780847 5.704856 4.108132 2.598647 2.994467 4.429149 1.416658 3.375984 6.619429 6.418544 0.000000 4.504703 6.764543 2.819447 4.779661 4.275131 2.569357 3.724748 3.801825 3.518554 1.415893 6.070591 4.937655 4.573367 0.000000 4.610225 7.930862 2.837698 4.913019 4.415339 2.554025 3.819596 3.912525 1.417670 3.362829 6.149456 5.062212 2.446081 3.880218 0.000000 3.115633 7.970205 3.829505 5.831721 4.228014 2.582740 3.052931 4.535517 3.220376 1.417833 6.852894 6.499000 3.501442 2.445976 4.238709 0.000000 5.782839 1.469470 4.649776 2.538152 3.635468 5.557495 4.981165 3.439656 6.774896 6.314717 1.547680 3.413565 7.658189 6.469124 7.320083 7.267732 0.000000 6.652876 4.554758 3.471711 2.521328 4.579316 4.886091 5.444121 3.296686 5.295875 5.926201 3.355774 1.543105 6.508097 5.802875 4.884516 7.289225 4.546557 0.000000 4.419497 9.816538 4.908034 6.810367 5.404877 3.892006 4.379132 5.621940 2.453142 4.595458 7.727492 7.391830 1.413924 5.659597 2.820844 4.657311 8.879557 7.235394 0.000000 5.468975 7.709101 4.226714 6.062407 5.522349 3.873382 4.890869 5.145762 4.706320 2.453915 7.307346 6.151124 5.587960 1.413267 5.038259 2.824030 7.525299 7.076601 6.590294 0.000000 5.585647 9.225656 4.226165 6.164892 5.642506 3.862061 4.979224 5.226371 2.454761 4.583472 7.331525 6.253862 2.824931 5.113823 1.411652 5.230416 8.591242 5.823786 2.441761 6.128078 0.000000 4.394663 8.780497 4.955080 6.918036 5.482629 3.880626 4.398642 5.705695 4.488308 2.453101 7.964744 7.458658 4.752723 2.821885 5.319974 1.412069 8.216746 8.335671 5.755549 2.442164 6.227609 0.000000 5.514658 10.098963 5.094683 7.016203 6.065065 4.392702 5.211769 5.962600 2.841739 5.097731 8.050499 7.329171 2.453941 5.892439 2.451150 5.411978 9.304440 6.945913 1.413102 6.831122 1.414610 6.424203 0.000000 5.430581 8.670705 5.121873 7.024492 6.038818 4.392477 5.169996 5.967082 5.108793 2.840923 8.172268 7.317190 5.668676 2.451686 5.663528 2.452818 8.339754 8.250739 6.637516 1.413418 6.628910 1.414449 7.072230 0.000000 2.674924 4.544182 3.276248 2.789931 1.019015 3.334822 2.129543 2.203868 4.383598 4.344158 2.724417 4.256020 4.863493 5.167554 5.374143 4.969295 3.236563 5.085438 6.133764 6.343672 6.546580 6.179649 6.879314 6.787550 0.000000 4.689532 3.442337 3.937584 2.122275 2.564898 4.659708 3.926394 2.650381 5.523456 5.844566 1.108237 3.415628 6.211366 6.369361 6.104422 6.762902 2.177124 4.000802 7.297150 7.640957 7.208819 7.968028 7.749971 8.363480 2.131886 0.000000 6.189706 2.722908 4.415912 2.098875 3.881798 5.547486 5.230893 3.308302 6.366286 6.670292 1.108517 2.634868 7.286479 6.874938 6.602113 7.800284 2.178859 3.039849 8.278176 8.136222 7.686208 8.927558 8.465056 9.084156 3.724146 1.764600 0.000000 6.753143 2.606806 3.824325 2.098801 4.486182 5.264136 5.573088 3.288045 6.215066 5.974978 2.647490 1.103763 7.464061 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4.115982 3.620987 2.166492 3.423939 5.775498 4.301961 3.430181 3.565791 1.093892 4.554558 6.911981 4.119376 3.914571 4.759385 2.186079 5.538733 3.448003 5.630133 5.434923 5.923215 6.159888 5.364906 3.789437 4.334958 3.157829 0.000000 2.480789 8.327258 4.212122 6.102288 4.155036 2.784844 2.819607 4.751644 3.186707 2.180857 6.981455 6.946449 3.043434 3.439202 4.412544 1.094627 7.455109 7.659157 4.201112 3.918604 5.274134 2.175536 5.193256 3.442627 4.788490 6.716264 7.940709 7.778929 6.467973 2.531925 4.332903 4.937645 0.000000 5.165795 2.046878 4.389891 2.741784 3.237079 5.101425 4.448038 3.251366 6.455901 5.664122 2.190739 3.752943 7.299443 5.841087 7.144296 6.502192 1.102450 5.060256 8.603197 6.800531 8.472602 7.370729 9.132641 7.511978 2.846615 2.615048 3.093144 3.582220 4.158840 7.102363 5.514045 6.791847 6.705502 0.000000 6.247200 2.137825 5.582485 3.466631 4.251759 6.379178 5.602115 4.307215 7.541128 7.197879 2.183487 4.396278 8.299007 7.464161 8.156210 8.053873 1.112360 5.363966 9.501819 8.515369 9.378964 9.031598 9.999152 9.248677 3.623415 2.413863 2.572039 4.054804 5.143517 8.110626 7.053496 7.826341 8.131580 1.801250 0.000000 6.158580 5.367620 3.007433 2.795828 4.335317 4.277175 4.974227 3.112265 4.424605 5.411855 3.808496 2.184788 5.606502 5.421935 3.894915 6.741303 5.139582 1.103357 6.228555 6.745926 4.752986 7.843208 5.871275 7.852232 4.975652 4.220672 3.668303 3.112383 2.505440 6.257619 4.594366 3.193595 7.055699 5.521506 5.953888 0.000000 6.992588 4.525325 4.208442 2.809725 4.848552 5.541443 5.854597 3.758255 5.908944 6.717049 3.158325 2.207187 6.993723 6.732088 5.587493 8.027512 4.428369 1.106341 7.686473 8.040389 6.439162 9.149165 7.448358 9.162177 5.170528 3.701921 2.528822 2.584827 3.109303 7.489127 5.879021 4.953883 8.288885 5.132632 5.058468 1.793752 0.000000 7.619766 5.070960 4.229256 3.468934 5.588864 5.664908 6.388153 4.242019 6.018790 6.552167 4.301174 2.185653 7.288667 6.225147 5.412374 7.952680 5.330296 1.105589 7.934717 7.397945 6.260907 8.897447 7.491025 8.661605 6.130148 5.040629 3.897699 2.539967 2.525924 7.926885 5.223012 4.519348 8.420450 5.856832 6.170181 1.790743 1.787313 0.000000 4.805542 10.656332 5.880102 7.697442 6.100175 4.770502 5.019543 6.494215 3.442628 5.403222 8.510464 8.375714 2.174292 6.549727 3.916938 5.234667 9.635875 8.226463 1.096115 7.397510 3.437270 6.266688 2.179111 7.279403 6.725142 7.978731 9.078779 9.447312 8.178586 2.499146 6.958332 5.010614 4.604374 9.334366 10.182757 7.227596 8.611033 8.961213 0.000000 6.483112 7.879162 4.833310 6.485106 6.297140 4.743828 5.818712 5.746489 5.566068 3.444060 7.754291 6.352838 6.546122 2.175557 5.701902 3.920257 7.896371 7.287447 7.492000 1.096240 6.764146 3.437661 7.593169 2.179474 7.108877 8.217577 8.514496 6.838121 5.322630 6.792836 2.521009 5.257061 5.014835 7.214206 8.928631 7.053274 8.302608 7.458725 8.342135 0.000000 6.623649 9.673242 4.847948 6.661297 6.473597 4.727709 5.933418 5.878645 3.445244 5.384821 7.864731 6.522352 3.921172 5.694506 2.174529 6.122055 9.161096 5.907046 3.436981 6.651685 1.096253 7.023012 2.180295 7.264023 7.387381 7.837117 8.102364 7.588058 6.148271 5.015999 5.485351 2.518100 6.268248 9.121195 9.980388 4.839616 6.544283 6.167661 4.346132 7.148773 0.000000 4.812982 9.669574 5.938200 7.862195 6.234330 4.754372 5.070898 6.620396 5.236504 3.442943 8.830791 8.486664 5.243014 3.917896 6.141477 2.173094 9.038972 9.361777 6.148528 3.437353 6.925442 1.096029 6.933794 2.180315 6.845948 8.752165 9.824221 9.195498 7.780522 4.892671 5.011457 6.475489 2.498420 8.148818 9.788578 8.845535 10.141612 9.956027 6.489061 4.346532 7.756643 0.000000 6.514979 11.115208 6.154964 8.019110 7.118957 5.488604 6.276673 7.013348 3.937807 6.150757 9.027385 8.276391 3.447404 6.902905 3.445042 6.394905 10.324103 7.769587 2.181776 7.773581 2.183293 7.329621 1.096069 7.971590 7.904891 8.705621 9.380508 9.379014 8.013194 4.348336 7.032288 4.356991 6.145202 10.189334 10.997291 6.674201 8.230516 8.253363 2.514273 8.500237 2.515648 7.768311 0.000000 6.423609 9.491773 6.183614 8.027549 7.089179 5.488464 6.231658 7.017447 6.163678 3.936976 9.161268 8.263733 6.666669 3.445768 6.663383 3.446035 9.237141 9.225540 7.564029 2.182263 7.556560 2.182689 7.974690 1.096053 7.802712 9.384876 10.075558 8.826056 7.345925 6.630314 4.358491 6.612107 4.347532 8.375356 10.142743 8.858073 10.161062 9.577459 8.153291 2.514934 8.139275 2.515220 8.818949 0.000000 7.667944 0.990945 5.827025 3.560914 5.405761 7.014718 6.738709 4.809893 8.160842 7.714320 2.789835 3.629052 9.205307 7.572988 8.426726 8.820603 2.024238 4.573758 10.344492 8.562982 9.660587 9.678414 10.558001 9.569569 5.165432 3.704361 2.601181 2.767841 4.371747 9.259450 6.884201 7.812205 9.152985 2.875145 2.357044 5.489954 4.352466 5.010209 11.188471 8.707181 10.043768 10.583203 11.537319 10.405551 0.000000 C19H21N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:18,12,23,24,19,21,20,22,13,15,14,16,11,17,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:45O1ON2NNCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s3s4s5;s6;s6;s4;s4;s9;s10;s9;s10;s2s11;s12;s13;s14;s15;s16;s19s21;s20s22;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3072538 0.1670037 0.1396580 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= 17391 NPrTT= 88977 LenC2= 15161 LenP2D= 47445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.75D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.49449915068 -1049.39052983272 0.103969317957 -1049.79528277874 -0.404752946024 -1049.84991540207 -0.054632623331 -1049.93191205413 -0.081996652055 -1049.93967549817 -0.007763444044 -1049.94061545110 -0.000939952931 -1049.94079673922 -0.000181288115 -1049.94084236224 -0.000045623025 -1049.94110030278 -0.000257940539 -1049.94110480804 -0.000004505254 -1049.94110134430 0.000003463731 -1049.94110595962 -0.000004615316 -1049.94110612699 -0.000000167369 -1049.94110613144 -0.000000004452 -1049.94110613183 -0.000000000386 -1049.94110613186 -0.000000000032 -1049.94110613183 0.000000000031 -1049.94110613 18 1.044707090501e+03 -6.494572386784e+03 2.375506977939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.85D+02 8.59D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.41D+02 1.79D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.61D-01 5.74D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.16D-04 1.62D-03. 95 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 5.87D-08 1.71D-05. 13 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 4.94D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.72D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.818 2.526 218.194 17.116 0.405 207.880 426.513 6.835 357.645 62.328 3.024 445.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8559.600S 2017-12-19T11:46:48.000+01:00 -18.78182 -18.75517 -14.05312 -14.04160 -13.97411 -10.01505 -10.01016 -9.96967 -9.96547 -9.95566 -9.93505 -9.91084 -9.90916 -9.89615 -9.89586 -9.89569 -9.89472 -9.89437 -9.89416 -9.89177 -9.89138 -9.89109 -9.89054 -9.88990 -0.97333 -0.94944 -0.92885 -0.86705 -0.81164 -0.76730 -0.76152 -0.71862 -0.70515 -0.67986 -0.66321 -0.66233 -0.66049 -0.63021 -0.59951 -0.58910 -0.56995 -0.54029 -0.53122 -0.53067 -0.52818 -0.51120 -0.50085 -0.46072 -0.45571 -0.45479 -0.44358 -0.43570 -0.42764 -0.40991 -0.40521 -0.40357 -0.38866 -0.38792 -0.38563 -0.38124 -0.36917 -0.36711 -0.36428 -0.35932 -0.35743 -0.35450 -0.34850 -0.33230 -0.32111 -0.31648 -0.31121 -0.30808 -0.30179 -0.29745 -0.29132 -0.28974 -0.28579 -0.25014 -0.24735 -0.23259 -0.22083 -0.21641 -0.21186 -0.20307 -0.19900 -0.18616 -0.05344 -0.03689 -0.03124 -0.01985 -0.01230 0.01289 0.01936 0.03153 0.06737 0.07444 0.07957 0.08986 0.09614 0.10037 0.10460 0.11219 0.11555 0.12059 0.12809 0.12956 0.13595 0.13893 0.14112 0.14382 0.14768 0.14857 0.15663 0.16219 0.16543 0.17403 0.17932 0.18225 0.18600 0.19115 0.19470 0.20008 0.20837 0.21859 0.22023 0.22207 0.22525 0.23045 0.23788 0.24368 0.24809 0.25548 0.26601 0.27027 0.27273 0.27896 0.28370 0.28866 0.29132 0.29819 0.30350 0.30739 0.31081 0.31195 0.31787 0.32258 0.32995 0.33623 0.34252 0.35131 0.35991 0.36436 0.36605 0.37059 0.37327 0.37544 0.37924 0.37983 0.39012 0.39471 0.40207 0.40516 0.40703 0.41860 0.42078 0.42933 0.43106 0.43681 0.44214 0.44252 0.45567 0.45877 0.46651 0.46907 0.48117 0.48851 0.49528 0.49708 0.50724 0.51260 0.51964 0.53082 0.54793 0.56390 0.57034 0.57866 0.60248 0.61061 0.62059 0.63211 0.63725 0.64308 0.64399 0.65607 0.67187 0.68303 0.69210 0.70345 0.70561 0.71804 0.73486 0.73522 0.74395 0.76266 0.77746 0.78284 0.80854 0.81371 0.82651 0.84053 0.84926 0.85987 0.86756 0.87858 0.89745 0.90706 0.91710 0.92635 0.92901 0.93623 0.94124 0.96887 0.98030 0.98335 0.98990 1.00842 1.01931 1.03041 1.03539 1.04257 1.06144 1.07926 1.08001 1.09475 1.11749 1.12414 1.13545 1.13733 1.15151 1.16652 1.18201 1.19497 1.19672 1.22797 1.23451 1.29674 1.32203 1.33872 1.37944 1.40531 1.42156 1.46925 1.51891 1.52255 1.54378 1.61340 1.62048 1.74506 22.29490 22.39298 22.42891 22.45638 22.48828 22.52989 22.56620 22.57151 22.57393 22.57957 22.59816 22.64036 22.65475 22.69507 22.70016 22.70702 22.72558 22.78429 22.80993 31.47006 31.53773 31.62168 41.44935 41.56693 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 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 -0.233845 -0.423350 -0.164142 -0.126944 -0.440580 -0.233179 0.131428 0.256763 0.442015 0.433993 -0.432619 -0.353365 -0.400259 -0.394885 -0.382523 -0.354941 -0.302021 -0.668779 -0.240221 -0.224674 -0.227952 -0.244886 -0.244807 -0.244497 0.320170 0.201708 0.235006 0.229501 0.252597 0.273914 0.266198 0.262149 0.253078 0.235513 0.196570 0.256251 0.198645 0.219327 0.222387 0.220990 0.221114 0.222500 0.224703 0.224546 0.337406 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 -0.233845 -0.085945 -0.164142 -0.126944 -0.120410 -0.233179 0.131428 0.256763 0.442015 0.433993 0.004095 0.128733 -0.126346 -0.128688 -0.120374 -0.101863 0.130062 0.005444 -0.017833 -0.003684 -0.006838 -0.022387 -0.020104 -0.019952 0.00000 -2.30534735e+00 -9.09025197e-01 4.09595419e-02 2.59817555e+02 2.52584398e+00 2.18193833e+02 1.71161778e+01 4.04658235e-01 2.07879636e+02 -9.0779 -7.4118 -0.0007 0.0005 0.0008 6.3412 19.3059 22.0600 28.6171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1053 21.9673 28.5306 40.2186 42.6246 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