Gaussian 09 GINC-KIMIK2030 CBGUSER 000178992 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 319.22460319999976 0 1 AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20723.inp" -scrdir="/scratch/" chk=000178992.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178992 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 6 6 6 7 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 16 5 18 9 6 9 27 13 8 11 12 9 10 13 26 16 17 15 28 29 30 31 32 33 34 35 14 18 19 36 37 38 20 21 39 22 24 40 23 41 23 42 25 43 44 25 45 46 1.3402 1.3895 1.361 1.2296 1.444 1.3882 1.0163 1.317 1.5343 1.54 1.5399 1.5321 1.5417 1.513 1.0999 1.3738 1.3741 1.5235 1.0976 1.096 1.0971 1.095 1.0964 1.0989 1.0948 1.0975 1.3838 1.3839 1.4027 1.0949 1.0946 1.0941 1.3949 1.395 1.0817 1.3917 1.4022 1.0851 1.3949 1.086 1.3948 1.0862 1.3987 1.0831 1.086 1.3988 1.0871 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 9 2 4 4 4 8 8 11 9 9 9 10 10 13 6 6 16 3 3 4 7 7 7 15 15 28 6 6 6 30 30 31 6 6 6 33 33 34 5 5 7 13 13 18 10 10 10 36 36 37 1 1 8 8 8 21 2 2 14 14 14 24 16 16 23 17 17 23 18 18 25 20 20 21 19 19 25 22 22 24 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 9 27 27 13 8 11 12 11 12 12 10 13 26 13 26 26 16 17 17 4 7 7 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 7 14 14 18 19 19 36 37 38 37 38 38 8 20 20 21 39 39 14 22 22 24 40 40 23 41 41 23 42 42 25 43 43 21 44 44 25 45 45 24 46 46 109.406 122.4808 118.5521 118.9252 103.7542 112.0721 107.4828 107.4877 110.1839 110.1996 109.3171 110.2803 109.8951 106.3068 113.2794 107.6259 109.1852 118.5929 118.3148 123.0923 124.7293 122.8048 112.4626 112.9823 108.991 111.2855 108.5038 108.7557 106.0546 110.8542 113.0305 111.1822 106.3345 107.5331 107.6214 109.7026 115.0621 111.9588 105.2292 105.6153 108.6514 118.1205 115.2367 126.6428 102.2583 138.681 119.0607 109.9311 110.9972 111.8194 107.9249 107.5074 108.5172 121.9778 119.5674 118.4548 118.4529 125.8945 115.6518 109.3448 126.3562 124.299 118.174 121.8268 119.9974 120.0036 119.9673 120.0291 119.9958 120.0807 119.9235 116.0246 122.1359 121.8396 120.0006 120.0016 119.9978 121.1196 119.3707 119.5095 121.3222 119.3117 119.3661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 18 5 5 9 9 9 27 27 27 6 6 27 27 2 2 4 4 11 11 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 10 10 13 13 26 26 9 9 9 13 13 13 26 26 26 9 9 10 10 26 26 6 6 17 17 6 6 16 16 7 7 7 28 28 28 29 29 29 5 5 7 7 13 13 19 19 13 13 18 18 1 1 8 8 8 8 39 39 2 2 14 14 14 14 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 45 45 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 5 18 18 6 6 6 6 6 6 9 9 9 9 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 13 14 22 8 11 12 8 11 12 3 7 3 7 7 14 16 17 16 17 16 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 15 28 29 15 28 29 15 28 29 5 14 5 14 5 14 1 20 1 20 21 39 21 39 36 37 38 36 37 38 36 37 38 18 19 18 19 2 22 2 22 24 40 24 40 23 41 23 41 23 42 23 42 25 43 25 43 25 45 25 45 21 44 21 44 20 44 20 44 24 46 24 46 22 46 22 46 0.0223 -0.0234 179.9837 -58.7957 -179.9985 62.4299 123.586 2.3832 -115.1884 -0.0111 -179.3641 177.5987 -1.7544 -179.9767 -0.0139 -59.6349 120.3718 59.9986 -119.9947 -179.2852 0.7215 -62.7571 56.5156 177.6813 174.8628 -65.8645 55.3012 53.6186 172.8913 -65.943 55.5608 -62.8295 172.4755 177.9535 59.5632 -65.1318 -60.8117 -179.202 56.103 -4.098 175.2694 121.4797 -59.1529 -120.4859 58.8815 -179.238 -58.5386 58.0746 57.1253 177.8247 -65.5621 -63.6761 57.0233 173.6365 116.5288 -63.4293 -119.6236 60.4183 0.2919 -179.6662 -0.0681 -179.9946 179.9249 -0.0016 179.9969 0.3469 0.0039 -179.6461 174.5191 55.1892 -66.1492 53.5427 -65.7872 172.8744 -61.3946 179.2755 57.9371 0.0003 179.9983 179.9595 -0.0426 0.0141 -179.9929 -179.9844 0.0087 179.9984 0.4866 -0.0039 -179.5157 -179.9271 0.1294 0.0012 -179.9423 -0.0059 -179.9315 179.6796 -0.2461 179.989 -0.0235 -0.0029 179.9846 -0.0062 -179.8438 179.5149 -0.3227 -0.0033 -179.9984 179.9402 -0.055 0.0056 -179.9992 179.9314 -0.0734 -0.0075 179.9497 -179.9951 -0.0379 0.0122 -179.9449 179.8496 -0.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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= 18528 NPrTT= 94983 LenC2= 16580 LenP2D= 52071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00199 0.00244 0.00259 0.00346 0.00654 0.00741 0.00927 0.01328 0.01590 0.01683 0.02001 0.02058 0.02082 0.02095 0.02108 0.02123 0.02151 0.02156 0.02157 0.02158 0.02160 0.02184 0.02216 0.02219 0.02277 0.02367 0.02373 0.02839 0.03390 0.03486 0.04194 0.04400 0.04798 0.05013 0.05066 0.05409 0.05439 0.05507 0.05601 0.05674 0.05750 0.06057 0.06580 0.07442 0.08344 0.12140 0.14999 0.15639 0.15848 0.15890 0.15913 0.15967 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16039 0.16087 0.16170 0.16383 0.17311 0.18020 0.19241 0.20624 0.21524 0.21969 0.21997 0.22441 0.22609 0.22734 0.23903 0.24645 0.25021 0.25155 0.25279 0.25914 0.27208 0.28191 0.28416 0.29015 0.29135 0.30049 0.30306 0.31421 0.33665 0.33798 0.33890 0.33945 0.34020 0.34094 0.34160 0.34255 0.34274 0.34305 0.34335 0.34578 0.34937 0.35109 0.35143 0.35254 0.35269 0.35288 0.35384 0.35610 0.35887 0.38575 0.40180 0.41917 0.42460 0.42668 0.44224 0.44368 0.44973 0.45500 0.45860 0.46374 0.46548 0.46731 0.48032 0.48154 0.49366 0.50463 0.52283 0.55547 0.60550 0.89020 RFO step: Lambda=-5.17865321D-07. 1 2 3 0.00203445 0.00000347 0.00000000 0.00000234 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.68682 2.81557 2.64987 2.39799 2.82887 2.60583 1.93478 2.54906 2.92553 2.93838 2.92595 2.94255 2.93477 2.85904 2.09486 2.67440 2.67820 2.91358 2.08995 2.08688 2.08884 2.08496 2.08398 2.08566 2.08079 2.08691 2.74448 2.68346 2.68019 2.08797 2.09035 2.08795 2.64800 2.67027 2.06550 2.65702 2.66182 2.06813 2.66948 2.06719 2.66962 2.06927 2.66765 2.06543 2.06906 2.69746 2.06908 2.07053 1.86873 2.17611 2.03171 2.04900 1.85069 1.91072 1.86489 1.90479 1.91241 1.96945 1.89863 1.93873 1.89768 1.89636 1.96513 1.89442 1.86915 2.11554 2.15042 2.01711 2.16345 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2.05269 2.11022 2.12001 2.06566 2.08679 2.13072 2.09959 2.08787 2.09568 2.02389 2.12609 2.13320 2.08605 2.09126 2.10587 2.11690 2.08720 2.07907 2.12547 2.07715 2.08056 0.00332 0.00022 3.13606 -1.07713 3.13616 1.08600 1.81326 -0.25664 -2.30679 -0.10458 3.02015 -2.99266 0.13207 3.13873 -0.00564 -0.92570 2.23308 1.11443 -2.00997 -3.05053 0.10826 -1.07346 1.04155 3.13426 3.14096 -1.02721 1.06549 0.98073 3.09573 -1.09474 0.98458 -1.09802 3.05202 3.11283 1.03023 -1.10291 -1.04424 -3.12684 1.02321 -0.35467 2.80349 1.81734 -1.30769 -2.43736 0.72080 -3.04583 -0.91830 1.08363 1.10408 -3.05157 -1.04964 -0.96166 1.16587 -3.11539 2.13613 -1.00216 -1.99089 1.15400 0.08975 -3.04854 0.01855 -3.12698 -3.13899 -0.00134 3.11961 -0.04201 -0.00569 3.11588 3.12987 1.03777 -1.05830 1.02775 -1.06435 3.12276 -1.01374 -3.10584 1.08127 0.00579 -3.11146 -3.13892 0.02702 -0.00340 -3.13946 3.11845 -0.01761 3.13141 0.01425 0.01698 -3.10018 -3.13823 0.00840 0.00722 -3.12933 0.00671 3.13789 -3.11487 0.01631 -3.12992 0.00976 0.00519 -3.13831 -0.00531 -3.14077 3.11170 -0.02376 -0.00609 3.14052 3.13033 -0.00625 -0.00054 3.13600 -3.13168 0.00486 0.00702 -3.13847 -3.13265 0.00504 -0.00700 3.13850 3.12848 -0.00921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000035 0.009622 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.401442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 4 4 5 6 6 6 7 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 16 5 18 9 6 9 27 13 8 11 12 9 10 13 26 16 17 15 28 29 30 31 32 33 34 35 14 18 19 36 37 38 20 21 39 22 24 40 23 41 23 42 25 43 44 25 45 46 1.4218 1.4899 1.4023 1.269 1.497 1.3789 1.0238 1.3489 1.5481 1.5549 1.5483 1.5571 1.553 1.5129 1.1086 1.4152 1.4172 1.5418 1.106 1.1043 1.1054 1.1033 1.1028 1.1037 1.1011 1.1043 1.4523 1.42 1.4183 1.1049 1.1062 1.1049 1.4013 1.413 1.093 1.406 1.4086 1.0944 1.4126 1.0939 1.4127 1.095 1.4117 1.093 1.0949 1.4274 1.0949 1.0957 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 9 2 4 4 4 8 8 11 9 9 9 10 10 13 6 6 16 3 3 4 7 7 7 15 15 28 6 6 6 30 30 31 6 6 6 33 33 34 5 5 7 13 13 18 10 10 10 36 36 37 1 1 8 8 8 21 2 2 14 14 14 24 16 16 23 17 17 23 18 18 25 20 20 21 19 19 25 22 22 24 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 9 27 27 13 8 11 12 11 12 12 10 13 26 13 26 26 16 17 17 4 7 7 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 7 14 14 18 19 19 36 37 38 37 38 38 8 20 20 21 39 39 14 22 22 24 40 40 23 41 41 23 42 42 25 43 43 21 44 44 25 45 45 24 46 46 107.0704 124.6821 116.4084 117.399 106.037 109.4762 106.8501 109.1364 109.5729 112.8414 108.7832 111.0811 108.729 108.6535 112.5939 108.5423 107.0945 121.2113 123.21 115.5719 123.9564 122.3603 113.6757 112.6882 107.7445 109.2062 110.2868 110.6487 106.0072 109.9861 111.7224 109.7091 108.9965 108.2248 108.117 108.7475 111.2439 110.6842 108.4031 107.9726 109.697 119.1596 112.2142 128.6261 104.7232 135.3401 119.9232 110.5179 111.3486 111.6071 107.8656 107.8684 107.4662 118.9846 116.5931 124.4219 121.8293 119.0911 119.0701 109.9544 126.626 123.4187 117.6109 120.906 121.4678 118.3519 119.5688 122.0786 120.2921 119.6324 120.0727 115.967 121.8101 122.2227 119.5308 119.8158 120.6528 121.2881 119.5901 119.1208 121.7835 119.0108 119.2053 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 18 5 5 9 9 9 27 27 27 6 6 27 27 2 2 4 4 11 11 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 10 10 13 13 26 26 9 9 9 13 13 13 26 26 26 9 9 10 10 26 26 6 6 17 17 6 6 16 16 7 7 7 28 28 28 29 29 29 5 5 7 7 13 13 19 19 13 13 18 18 1 1 8 8 8 8 39 39 2 2 14 14 14 14 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 45 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 5 18 18 6 6 6 6 6 6 9 9 9 9 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 13 14 22 8 11 12 8 11 12 3 7 3 7 7 14 16 17 16 17 16 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 15 28 29 15 28 29 15 28 29 5 14 5 14 5 14 1 20 1 20 21 39 21 39 36 37 38 36 37 38 36 37 38 18 19 18 19 2 22 2 22 24 40 24 40 23 41 23 41 23 42 23 42 25 43 25 43 25 45 25 45 21 44 21 44 20 44 20 44 24 46 24 46 22 46 22 0.143 0.0459 179.7007 -61.9024 179.5174 62.0524 103.665 -14.9152 -132.3802 -5.9357 173.0796 -171.3732 7.6422 179.8562 -0.2791 -53.0123 127.9798 63.8635 -115.1444 -174.7656 6.2265 -61.5571 59.6239 179.51 179.9256 -58.8933 60.9928 56.14 177.3211 -62.7928 56.3858 -62.9312 174.8393 178.3307 59.0137 -63.2157 -59.8519 -179.1689 58.6016 -20.1261 160.8408 104.3092 -74.7239 -139.4563 41.5106 -174.4424 -52.5483 62.1646 63.3394 -174.7665 -60.0536 -55.0457 66.8484 -178.4387 122.3935 -57.4461 -114.0705 66.0898 5.1609 -174.6788 1.0471 -179.1681 -179.8731 -0.0884 178.747 -2.3868 -0.3123 178.5539 179.4849 59.6189 -60.4752 59.0394 -60.8267 179.0793 -57.9277 -177.7937 62.1122 0.3071 -178.2892 -179.8441 1.5596 -0.2027 -179.8707 178.6589 -1.0091 179.4032 0.8077 0.9697 -177.6259 -179.7945 0.4817 0.4161 -179.3077 0.3778 179.7745 -178.4887 0.9081 -179.3126 0.5745 0.2986 -179.8144 -0.2987 -179.9459 178.2885 -1.3587 -0.3433 179.9402 179.3732 -0.3433 -0.0344 179.6796 -179.4285 0.2856 0.4038 -179.8297 -179.4828 0.2838 -0.4062 179.8276 179.2426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.22460319999976 AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.388491 0.000000 4.243599 5.484126 0.000000 2.919931 4.384295 2.320273 0.000000 4.389706 1.389540 4.576734 3.480346 0.000000 2.825770 5.576366 2.871651 1.444030 4.823780 0.000000 4.474949 3.574378 2.429099 2.428950 2.429386 3.807261 0.000000 2.373600 5.982661 3.030039 2.470730 5.487761 1.534325 4.451896 0.000000 3.693521 4.449942 1.229558 1.388187 3.459652 2.482998 1.532138 3.052683 0.000000 5.694248 4.531964 2.765049 3.765507 3.536297 5.001519 1.541750 5.437591 2.522293 0.000000 2.924305 5.769800 4.355824 2.406829 5.158108 1.539962 4.790179 2.521138 3.742024 6.171059 0.000000 4.341268 6.785751 3.011548 2.406822 5.831704 1.539862 4.360997 2.521295 2.995115 5.305023 2.512272 0.000000 3.942637 2.129658 3.462504 2.905370 1.316980 4.262315 1.512996 4.711005 2.492853 2.551462 4.958360 5.226796 0.000000 3.673492 2.239491 3.854285 3.609926 2.281087 4.738075 2.589050 4.749896 3.171514 3.221473 5.468464 5.867332 1.383799 0.000000 6.759434 4.525035 4.283222 4.979116 3.643317 6.323760 2.555867 6.831454 3.896210 1.523548 7.340293 6.684159 3.043118 3.702390 0.000000 1.340243 5.425275 3.754739 3.015148 5.250659 2.501851 4.715541 1.373849 3.591506 5.744454 3.035837 3.800990 4.535449 4.246250 7.004372 0.000000 3.642224 7.209348 3.292777 3.512362 6.656748 2.498423 5.266731 1.374052 3.770492 5.984147 3.561577 2.727996 5.749347 5.744053 7.467977 2.415958 0.000000 3.976783 1.360960 5.140474 4.445207 2.244930 5.531132 3.639494 5.592255 4.318516 4.388395 5.937042 6.802416 2.154858 1.383940 4.552721 4.872167 6.723376 0.000000 3.881064 3.554155 3.814135 4.195439 3.670994 5.076461 3.352660 4.684536 3.560384 3.580383 6.006877 6.145844 2.607315 1.402697 4.236527 4.103061 5.439979 2.401816 0.000000 2.363673 6.296613 4.566845 4.319955 6.303172 3.783059 5.744318 2.378936 4.656223 6.561586 4.330759 4.896265 5.491893 4.905745 7.813829 1.394887 2.789696 5.504438 4.391801 0.000000 4.130036 7.886029 4.195366 4.680675 7.514922 3.780940 6.204864 2.379200 4.795731 6.772480 4.714379 4.119356 6.530429 6.247431 8.232026 2.789819 1.395019 7.194807 5.660951 2.415958 0.000000 4.468013 2.456594 6.190748 5.590767 3.594735 6.509563 4.951949 6.320251 5.498332 5.565304 6.843205 7.866713 3.510191 2.454183 5.675930 5.364500 7.406902 1.391750 2.850572 5.702534 7.655299 0.000000 3.635569 7.484996 4.754768 5.007077 7.360858 4.281314 6.413214 2.746992 5.170165 7.034809 5.025917 5.023369 6.418648 5.879312 8.390989 2.416048 2.416025 6.656761 5.185920 1.394874 1.394825 6.887073 0.000000 4.349147 4.086430 5.103567 5.370774 4.608559 6.104030 4.718358 5.497904 4.893455 4.920839 6.888996 7.284756 3.775736 2.406433 5.401208 4.635802 6.226716 2.737090 1.402172 4.586342 6.189973 2.438679 5.426537 0.000000 4.616193 3.666759 6.139844 5.960187 4.576622 6.736886 5.362754 6.248737 5.704459 5.753591 7.259983 8.054493 4.116934 2.787641 6.012830 5.229011 7.152639 2.366792 2.439239 5.246501 7.165435 1.398742 6.286998 1.398752 0.000000 5.039627 3.847675 3.094351 2.642671 2.498195 4.019808 1.099884 4.978811 2.122151 2.147949 4.803648 4.392776 2.143044 3.451152 2.803818 5.369218 5.822769 4.263486 4.389696 6.526399 6.904444 5.640530 7.212168 5.720465 6.233237 0.000000 3.040302 3.782736 3.204041 1.016267 2.859946 2.126229 2.520933 3.241069 2.079555 4.029760 2.461258 3.129522 2.674323 3.554428 5.003246 3.530193 4.409871 4.118290 4.433665 4.881005 5.550696 5.318608 5.744399 5.550302 5.917450 2.476293 0.000000 6.279478 5.507769 2.704614 4.006163 4.393855 5.098301 2.164046 5.627460 2.736871 1.097603 6.346813 5.073689 3.482244 4.238686 2.141814 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AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.948851 0.000000 4.255554 5.504193 0.000000 2.840023 4.762358 2.338061 0.000000 3.832913 1.489936 4.591837 3.735835 0.000000 2.907635 5.890007 2.947319 1.496973 5.058653 0.000000 4.166885 3.717291 2.479946 2.459797 2.469268 3.897611 0.000000 2.444280 5.860759 3.172921 2.486564 5.372388 1.548124 4.462256 0.000000 3.563737 4.604313 1.268962 1.378945 3.543062 2.547866 1.557131 3.112036 0.000000 5.573038 4.639402 2.853700 3.778622 3.532222 5.097508 1.553011 5.582259 2.564396 0.000000 3.068891 6.261228 4.430415 2.451154 5.487142 1.554923 4.852631 2.535218 3.786954 6.219796 0.000000 4.436762 7.191339 3.079568 2.481522 6.211060 1.548345 4.553760 2.579733 3.106515 5.432941 2.523008 0.000000 3.580971 2.269338 3.372103 3.071965 1.348907 4.401013 1.512939 4.598584 2.495301 2.550736 5.187532 5.423681 0.000000 3.545933 2.311254 3.675818 3.834802 2.325957 4.878038 2.672344 4.597601 3.191375 3.334941 5.780341 5.965889 1.452315 0.000000 6.559639 4.660583 4.386681 4.997713 3.628155 6.419610 2.576069 6.949497 3.947235 1.541800 7.374685 6.837749 3.104637 3.937868 0.000000 1.421805 5.012459 3.862193 3.022103 4.857072 2.582681 4.591348 1.415229 3.588532 5.812653 3.146837 3.905127 4.252616 3.987337 7.019381 0.000000 3.706415 7.032451 3.613002 3.664631 6.602253 2.609344 5.454181 1.417240 4.003170 6.330246 3.622749 2.938721 5.681771 5.489398 7.791084 2.396446 0.000000 3.774321 1.402253 5.029450 4.772937 2.326546 5.764296 3.759583 5.422369 4.404376 4.508107 6.391580 7.026275 2.274637 1.420026 4.774410 4.511048 6.402776 0.000000 4.036398 3.644100 3.478207 4.319442 3.724192 5.095046 3.410717 4.500708 3.496022 3.723968 6.227954 6.010760 2.655378 1.418294 4.560422 3.985866 5.047214 2.457106 0.000000 2.401832 5.521940 4.764594 4.355587 5.689618 3.899659 5.617723 2.491675 4.703446 6.693832 4.444279 5.069158 5.071137 4.418775 7.866476 1.401263 2.821743 4.764585 4.113847 0.000000 4.195710 7.432433 4.559350 4.829192 7.262147 3.910349 6.356552 2.473377 5.031814 7.159354 4.792294 4.349749 6.337952 5.829590 8.579108 2.774392 1.413045 6.608762 5.160469 2.441006 0.000000 4.454641 2.509130 6.018419 5.924253 3.700042 6.728829 5.075455 6.112433 5.567713 5.699341 7.346924 8.019061 3.635751 2.488509 5.948082 5.023935 6.929478 1.406034 2.902514 4.881174 6.851275 0.000000 3.695864 6.768094 5.065418 5.113642 6.869341 4.420679 6.432008 2.873118 5.331204 7.326916 5.132102 5.244695 6.077698 5.358921 8.617286 2.416423 2.450764 5.879157 4.730983 1.412630 1.412704 5.904883 0.000000 4.645086 4.168680 4.751370 5.533270 4.679651 6.133783 4.786883 5.272677 4.840917 5.064108 7.181918 7.115482 3.844974 2.418145 5.748301 4.516556 5.658442 2.779615 1.408572 4.200906 5.421407 2.480531 4.713930 0.000000 4.829936 3.730568 5.867231 6.220334 4.667046 6.864926 5.461919 6.018691 5.714178 5.895780 7.685005 8.030583 4.217834 2.807478 6.337378 5.001060 6.566790 2.389110 2.471854 4.589168 6.277329 1.411657 5.327916 1.427433 0.000000 4.507680 3.954189 3.267403 2.605725 2.500873 4.088768 1.108553 4.950462 2.181226 2.176163 4.760566 4.707134 2.122234 3.513003 2.768786 5.126737 6.057749 4.355111 4.439147 6.282360 7.078948 5.741568 7.181028 5.779074 6.315548 0.000000 2.661054 4.224607 3.220862 1.023840 3.164180 2.156973 2.533359 3.114013 2.061342 4.027595 2.488557 3.292433 2.872865 3.821409 5.000030 3.305513 4.436567 4.508642 4.605180 4.648303 5.523044 5.725009 5.614968 5.774746 6.247024 2.372054 0.000000 6.114361 5.641913 2.793352 3.891480 4.430641 5.087666 2.163771 5.745870 2.713391 1.105952 6.248001 5.107239 3.478296 4.311612 2.186938 6.226062 6.383654 5.540860 4.567265 7.189683 7.333408 6.736628 7.701550 5.927306 6.866786 2.524456 4.278840 0.000000 5.638686 4.811794 2.707152 4.153371 3.975229 5.315925 2.181692 5.511676 2.813542 1.104331 6.586995 5.653097 2.796818 3.074473 2.190327 5.687045 6.082794 4.355164 3.060183 6.376799 6.740676 5.360622 6.878797 4.326035 5.310820 3.087242 4.548248 1.765294 0.000000 3.909693 6.601390 4.774683 2.704642 5.648591 2.194203 4.932599 3.499495 4.025482 6.258377 1.105364 2.728034 5.457713 6.281624 7.315429 4.163818 4.545831 6.908144 6.857006 5.502583 5.798977 7.985455 6.205199 7.921605 8.425710 4.609493 2.589315 6.174777 6.786767 0.000000 2.389242 5.594818 4.844195 2.713782 4.997208 2.214720 4.877054 2.791644 4.043350 6.358916 1.103314 3.501658 4.899636 5.427886 7.390579 2.868921 4.047036 5.812191 6.015692 4.110947 5.012000 6.708851 5.043542 6.864485 7.174114 4.776120 2.414359 6.566523 6.721937 1.798081 0.000000 3.687154 7.205610 5.126000 3.417364 6.525248 2.188726 5.863845 2.777974 4.675957 7.179902 1.102792 2.778041 6.185839 6.649183 8.399339 3.478373 3.527745 7.248575 6.957401 4.586129 4.614608 8.092591 5.063948 7.810349 8.332002 5.830252 3.572747 7.158053 7.471724 1.788980 1.786100 0.000000 5.007046 7.418068 3.529761 2.680702 6.282398 2.171164 4.578444 3.518366 3.345031 5.425238 2.737136 1.103684 5.616791 6.392232 6.715729 4.731988 4.032564 7.433733 6.610690 5.992086 5.445180 8.545384 6.287992 7.813577 8.687355 4.490086 3.308478 4.975928 5.838041 2.477044 3.744670 3.122310 0.000000 4.841530 7.286800 2.430627 2.770648 6.309242 2.201203 4.365687 2.841623 2.878830 4.972591 3.497754 1.101104 5.335066 5.768680 6.454421 4.167647 2.901088 6.969966 5.617178 5.195644 4.224200 7.930001 5.213939 6.736654 7.796853 4.704835 3.737541 4.568037 5.049876 3.749880 4.373114 3.793020 1.788260 0.000000 4.931347 8.061866 4.027489 3.446559 7.167536 2.196563 5.627230 2.867556 4.153369 6.513518 2.756613 1.104345 6.409576 6.849358 7.934361 4.232802 2.874386 7.856813 6.807784 5.258772 4.214279 8.758657 5.244988 7.802234 8.707603 5.784291 4.180360 6.178362 6.675421 3.046094 3.791695 2.553745 1.786023 1.803249 0.000000 7.538247 5.617291 4.958364 5.900888 4.690236 7.264516 3.532763 7.756118 4.747432 2.189098 8.310326 7.535573 4.103929 4.746355 1.104906 7.890134 8.473306 5.610801 5.147352 8.673693 9.222314 6.668178 9.318547 6.253891 6.920215 3.784604 6.003108 2.527888 2.525573 8.245881 8.393167 9.305438 7.411877 7.032555 8.620595 0.000000 6.813716 4.911316 4.883413 5.091595 3.712616 6.550789 2.844424 7.288006 4.251640 2.200566 7.331241 6.942734 3.495198 4.594809 1.106167 7.404713 8.233671 5.307600 5.405022 8.378411 9.137817 6.573365 9.207524 6.629441 7.125786 2.582761 4.949124 2.552439 3.115167 7.116437 7.348386 8.389367 6.655648 6.686373 8.046528 1.787270 0.000000 6.380881 3.902587 4.840313 5.294926 3.132322 6.731715 2.854521 7.104423 4.318262 2.202852 7.622451 7.360971 2.800618 3.441812 1.104895 6.951971 8.004693 4.029386 4.197034 7.684834 8.669316 5.129501 8.526964 5.232347 5.621628 3.132479 5.180767 3.114660 2.568417 7.655322 7.484032 8.659661 7.331428 7.033524 8.441759 1.786274 1.782714 0.000000 4.603868 7.816894 3.679456 3.955353 7.229242 2.817576 5.772570 2.170153 4.236380 6.514441 3.877577 2.529757 6.252603 6.200748 8.027429 3.395743 1.093015 7.232726 5.737808 3.914426 2.166157 7.846951 3.433437 6.455622 7.468865 6.321222 4.831379 6.381239 6.302534 4.632393 4.546105 3.689967 3.614464 2.350607 2.267870 8.637572 8.433050 8.378962 0.000000 4.370663 4.502466 2.702018 4.082826 4.277099 4.775425 3.266085 4.234000 3.070784 3.360698 6.092547 5.443298 3.014578 2.191755 4.451655 4.060823 4.590765 3.454755 1.094407 4.294500 4.802512 3.996598 4.666508 2.188890 3.469954 4.365282 4.588419 4.006314 2.553225 6.690914 6.076558 6.779468 6.064484 4.889994 6.241628 4.929126 5.333291 4.343281 5.119871 0.000000 2.597343 5.194066 5.519290 5.006155 5.639671 4.744055 6.007839 3.464522 5.331726 7.103011 5.130815 6.030001 5.199430 4.402714 8.126156 2.161714 3.914944 4.422632 4.205880 1.093909 3.447324 4.298996 2.198524 4.030138 4.080404 6.655103 5.121863 7.728539 6.780639 6.158066 4.592942 5.332739 6.890531 6.186555 6.268263 8.958017 8.645233 7.798538 5.007664 4.639124 0.000000 5.290704 8.446595 5.219472 5.751670 8.271942 4.782104 7.222860 3.456615 5.862981 7.890440 5.684395 4.951013 7.284102 6.732029 9.343423 3.869339 2.173892 7.556990 5.922154 3.435302 1.095008 7.730559 2.178325 6.096961 7.024633 7.977573 6.511494 7.986806 7.397536 6.650258 5.999858 5.396803 6.052833 4.707762 4.674546 9.905759 9.944812 9.479695 2.485575 5.462542 4.360973 0.000000 5.047284 2.825581 7.044385 6.750113 4.233519 7.538076 5.948352 6.935464 6.509249 6.619188 7.996246 8.898352 4.456074 3.479974 6.722588 5.750629 7.798671 2.188973 3.995449 5.545838 7.676202 1.092976 6.626837 3.480394 2.198355 6.499158 6.434085 7.676488 6.354143 8.619645 7.250891 8.727033 9.397444 8.886408 9.612937 7.454324 7.264913 5.823979 8.756142 5.089468 4.808084 8.567741 0.000000 4.574732 7.382165 5.994351 6.172212 7.648233 5.515518 7.339931 3.968016 6.316212 8.160087 6.186733 6.308693 6.876111 5.994177 9.405626 3.412251 3.446219 6.391715 5.245554 2.175407 2.184428 6.183689 1.094899 4.941342 5.451661 8.136738 6.647161 8.582434 7.621846 7.270517 6.042289 6.068719 7.364464 6.229846 6.261898 10.065406 10.057851 9.246383 4.339872 5.250520 2.538095 2.519639 6.829331 0.000000 5.360390 5.263186 5.099581 6.176949 5.721617 6.617799 5.553788 5.616084 5.431498 5.680719 7.759941 7.460255 4.790375 3.416625 6.450770 4.970502 5.732749 3.874186 2.169336 4.458345 5.299218 3.458438 4.646937 1.094911 2.181189 6.601331 6.549839 6.439953 4.808310 8.551785 7.531635 8.290694 8.240686 6.976740 8.066098 6.833081 7.397569 6.019498 6.475405 2.520700 4.369566 5.800821 4.370521 4.703805 0.000000 5.644408 4.653631 6.836551 7.232890 5.703919 7.776601 6.552833 6.807123 6.755452 6.941329 8.566012 8.941528 5.310896 3.902933 7.349443 5.730363 7.235628 3.389004 3.452749 5.090916 6.757829 2.166454 5.696750 2.182740 1.095676 7.411007 7.271114 7.903377 6.299601 9.360585 8.025546 9.141038 9.652756 8.698484 9.553830 7.872496 8.161928 6.601165 8.165363 4.362217 4.458565 7.417246 2.526047 5.610865 2.494914 0.000000 0.2965456 0.2073175 0.1589178 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= 278 278 280 282 282 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 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= 18528 NPrTT= 94983 LenC2= 16577 LenP2D= 52011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.73D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 281 281 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1132.54279745349 -1132.11576458338 0.427032870101 -1132.66575308303 -0.549988499650 -1132.95796571284 -0.292212629805 -1132.99630587108 -0.038340158236 -1133.02425864136 -0.027952770289 -1133.02551278539 -0.001254144029 -1133.02598529037 -0.000472504974 -1133.02603015880 -0.000044868435 -1133.02603594930 -0.000005790496 -1133.02602196429 0.000013985013 -1133.02602245657 -0.000000492281 -1133.02602242599 0.000000030574 -1133.02602286384 -0.000000437845 -1133.02602291031 -0.000000046474 -1133.02602291177 -0.000000001454 -1133.02602291205 -0.000000000282 -1133.02602291207 -0.000000000020 -1133.02602291 18 1.129363628663e+03 -7.236067823257e+03 2.677923963037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21460200e-01 -6.35599971e-01 2.60024921e-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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037011882 -0.002980458 -0.034490100 0.036259205 -0.026259931 -0.049716559 -0.027786534 -0.003605807 0.042416234 0.019409964 0.002033047 0.014017656 -0.003055544 0.029873105 -0.011629163 -0.022224767 0.007224716 -0.002812620 0.004875880 -0.000445394 0.005432885 0.015409850 0.052253518 -0.027492308 0.020828701 0.000316745 -0.045926373 0.002297552 0.000662802 0.001537231 -0.002255979 0.001585289 -0.007002704 -0.008263057 0.015814055 -0.008143202 -0.038923871 0.072716534 0.033056549 -0.001407699 -0.027726393 0.018735024 0.002638824 0.001332313 0.000617261 -0.033182560 -0.024983555 0.040870194 -0.021086942 -0.018220374 0.022875472 0.012861239 -0.030655231 -0.005402191 -0.006081757 -0.003086083 0.011198011 0.010235262 -0.015077197 -0.005820719 -0.009910958 -0.002176767 0.009176462 0.004407336 -0.006350070 -0.004007566 -0.002697838 -0.007428236 0.005204517 -0.010639151 0.008690591 0.013280092 0.008949962 -0.010279746 -0.009810610 0.004486805 0.002586696 -0.005553398 0.004692599 -0.001608272 -0.003122039 -0.005813321 0.002216540 0.000513593 -0.004219536 -0.004952989 0.001700073 -0.000102940 0.007226306 -0.001271856 0.002849014 -0.005578781 0.000961656 -0.004238312 -0.000732430 0.000829293 0.003493379 0.002214014 -0.005312809 0.002950051 -0.005134422 0.004309628 -0.004965532 -0.002331822 -0.000644729 0.002943250 0.002336990 0.005803069 0.003222443 0.004886801 -0.004908519 0.004692658 -0.004691342 -0.002996639 0.003805448 0.008270929 -0.003876557 -0.003910500 0.003293311 0.003917697 0.003761554 -0.005402442 -0.002345086 -0.004335832 0.000062761 0.004668123 0.003696672 -0.002186341 -0.005330570 -0.000783491 -0.005837055 0.002420641 -0.001641379 -0.002642714 0.004242786 0.001747971 -0.005223209 -0.000167830 0.072716534 0.016131901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1133.06456126142 -1133.06467576685 -0.000114505433 -1133.06466989203 0.000005874820 -1133.06472005564 -0.000050163602 -1133.06472041166 -0.000000356024 -1133.06472072534 -0.000000313682 -1133.06472104661 -0.000000321267 -1133.06472111347 -0.000000066862 -1133.06472111538 -0.000000001911 -1133.06472111590 -0.000000000523 -1133.06472111595 -0.000000000048 -1133.06472111595 0.000000000000 -1133.06472112 12 1.127488155345e+03 -7.192711667359e+03 2.657528921477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.276409 -18.834574 -18.737442 -14.053807 -14.029222 -10.004191 -9.989953 -9.973038 -9.969061 -9.954504 -9.930938 -9.930519 -9.926898 -9.923007 -9.922625 -9.919920 -9.919920 -9.919051 -9.916695 -9.914700 -9.914405 -9.899179 -9.898239 -9.889142 -9.881012 -1.102413 -1.023034 -0.949908 -0.855018 -0.815117 -0.792412 -0.789904 -0.740322 -0.718892 -0.697737 -0.685650 -0.684994 -0.678988 -0.644830 -0.633537 -0.582952 -0.580154 -0.559598 -0.557747 -0.553825 -0.544972 -0.521107 -0.512012 -0.486145 -0.471956 -0.463460 -0.451860 -0.440798 -0.437281 -0.420877 -0.418323 -0.410772 -0.410334 -0.403734 -0.396531 -0.396043 -0.393064 -0.380723 -0.374030 -0.361238 -0.357529 -0.355797 -0.347361 -0.341638 -0.340497 -0.338787 -0.336291 -0.329176 -0.326389 -0.320009 -0.317343 -0.311936 -0.310273 -0.306576 -0.300527 -0.298397 -0.289265 -0.275178 -0.261659 -0.239032 -0.231152 -0.227500 -0.222786 -0.217560 -0.202435 -0.079839 -0.050885 -0.044587 -0.036226 -0.029647 -0.004712 0.005741 0.035160 0.059663 0.076301 0.083935 0.089043 0.097053 0.102091 0.108338 0.110741 0.115616 0.117356 0.121569 0.124625 0.127779 0.130698 0.136052 0.138008 0.144289 0.146544 0.150203 0.156266 0.157510 0.161898 0.171617 0.176818 0.179070 0.182925 0.184465 0.194706 0.194994 0.198160 0.203304 0.204755 0.216725 0.225948 0.227920 0.230606 0.237834 0.242627 0.246836 0.250119 0.253734 0.262696 0.265933 0.269519 0.272802 0.285182 0.293284 0.295746 0.303597 0.306996 0.311876 0.314534 0.320213 0.323986 0.328252 0.330318 0.340561 0.345289 0.356195 0.358534 0.362023 0.363802 0.372192 0.376387 0.380544 0.383970 0.389127 0.391250 0.393961 0.400017 0.405140 0.416426 0.419138 0.432756 0.434914 0.439792 0.448952 0.451062 0.456163 0.464678 0.474013 0.475919 0.479675 0.486542 0.496298 0.505741 0.510095 0.516905 0.521618 0.530479 0.541932 0.551126 0.553870 0.578456 0.581918 0.586147 0.592129 0.596274 0.600989 0.610477 0.617854 0.620305 0.625184 0.644919 0.668004 0.671632 0.690961 0.694368 0.705214 0.722147 0.746374 0.747086 0.758027 0.780629 0.799196 0.827795 0.844420 0.848513 0.867725 0.882176 0.900285 0.900593 0.916397 0.925932 0.935145 0.943829 0.947738 0.968382 0.980896 0.987740 0.992174 1.000562 1.007497 1.026316 1.033191 1.054793 1.065917 1.072935 1.080656 1.088316 1.102803 1.110367 1.120243 1.125124 1.139018 1.143537 1.155890 1.164031 1.168871 1.175936 1.191421 1.210146 1.215602 1.239489 1.244520 1.271474 1.273590 1.306544 1.317763 1.355472 1.409143 1.418938 1.470260 1.489614 1.492747 1.577443 1.744338 1.795289 2.003597 22.295285 22.316735 22.487361 22.515901 22.533585 22.549800 22.574471 22.576042 22.588540 22.595395 22.636593 22.650503 22.657689 22.660851 22.667849 22.686040 22.694545 22.715407 22.772411 22.778502 31.497199 31.534683 41.514679 41.597804 53.015969 37.167543 29.116178 29.116928 22.047459 22.044402 15.956654 15.955770 15.960937 15.952529 15.951836 15.955657 15.954092 15.951023 15.955704 15.955653 15.955254 15.954945 15.954126 15.954354 15.955835 15.955539 15.955412 15.957905 15.955352 15.957256 3.672103 2.385039 2.446712 2.033956 2.089253 1.593216 1.573464 1.576976 1.549949 1.713798 1.705387 1.729856 1.676318 1.505017 1.341645 1.538637 1.567280 1.665398 1.586180 1.755979 1.512237 1.556283 1.418446 1.560135 1.544330 1.500647 1.469635 1.518378 1.520612 1.381718 1.407993 1.288539 1.267882 1.372278 1.391195 1.464569 1.648131 1.344258 1.308181 1.426224 1.684921 1.469181 1.315095 1.647011 1.717403 1.477749 1.839081 1.445974 1.564278 1.413330 1.322615 1.499936 1.569141 1.416774 1.472252 1.851304 1.160899 1.503803 2.090632 1.312873 1.381585 1.668863 1.667694 1.768252 2.277258 1.751302 1.508605 1.572400 1.707349 2.034392 1.904666 2.895416 2.380120 1.422004 1.481439 1.545382 1.472643 1.275551 1.532702 1.571389 1.207444 1.170912 1.355001 1.320953 1.329929 1.223601 1.386687 1.222117 1.222761 1.660850 1.227913 1.232933 1.436701 1.291881 1.382697 1.207560 1.436713 1.354100 1.296278 1.290295 1.320198 1.326650 1.216516 1.455015 1.237904 1.713362 1.646829 1.415045 1.290803 1.354595 1.367198 1.157663 1.405170 1.318017 1.496709 1.482691 1.460718 1.510046 1.676223 1.535555 1.550096 1.683650 1.681662 1.515440 1.785027 1.518153 1.673265 1.622261 1.981499 1.458529 1.559536 1.785956 1.647506 2.073569 1.860258 2.272128 2.126364 1.806627 1.986428 1.918706 2.172760 1.965725 1.959657 1.919353 2.121077 2.161116 2.340765 1.878444 2.347139 2.026737 2.292897 1.986451 1.897588 2.190468 2.105858 2.336382 1.930715 1.860260 2.204734 2.303164 2.257219 1.883635 2.111344 1.987736 2.050850 2.165479 2.164731 2.072461 2.230559 2.212771 2.120198 2.410255 2.711313 2.134361 2.990169 2.188043 2.027855 1.772547 2.025763 2.567897 2.674367 2.745422 2.294288 2.453264 2.289791 2.500572 2.475380 2.534097 2.698046 2.766489 2.658815 2.674103 2.936395 3.035550 2.744447 2.880535 2.884646 3.006191 2.975323 2.949547 2.927195 2.996745 2.865629 2.942385 3.019209 2.842321 2.884345 2.873604 2.967783 2.779207 3.037767 2.830427 2.724887 2.837713 2.799173 2.778507 2.682890 2.706014 2.750788 2.780385 2.721149 2.673230 2.807065 2.765019 2.759896 2.799938 2.824789 2.963965 3.161006 2.782890 2.899543 2.793696 3.040696 3.276516 3.036604 3.174518 3.585519 3.056602 3.932739 5.321121 5.256969 6.493976 57.409939 57.407164 57.408509 57.408046 57.408593 57.408467 57.406012 57.402572 57.401005 57.406288 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178992 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.22460319999976 0 1 AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22595.inp" -scrdir="/scratch/" chk=000178992-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 000178992 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000086 0.068814 0.019853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.318164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2274.6299247275 292 684 292 90 90 IExCor= 1009 DFT=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 0 319.22460319999976 AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.948850 0.000000 4.255554 5.504192 0.000000 2.840023 4.762357 2.338061 0.000000 3.832913 1.489935 4.591837 3.735834 0.000000 2.907636 5.890007 2.947319 1.496974 5.058654 0.000000 4.166885 3.717291 2.479946 2.459796 2.469268 3.897611 0.000000 2.444280 5.860758 3.172921 2.486564 5.372388 1.548124 4.462256 0.000000 3.563737 4.604313 1.268963 1.378944 3.543062 2.547866 1.557131 3.112035 0.000000 5.573039 4.639403 2.853699 3.778622 3.532222 5.097507 1.553011 5.582258 2.564396 0.000000 3.068891 6.261228 4.430415 2.451155 5.487142 1.554924 4.852631 2.535218 3.786954 6.219796 0.000000 4.436762 7.191339 3.079568 2.481523 6.211061 1.548344 4.553760 2.579733 3.106515 5.432940 2.523008 0.000000 3.580971 2.269338 3.372104 3.071965 1.348906 4.401014 1.512939 4.598584 2.495301 2.550736 5.187532 5.423681 0.000000 3.545932 2.311254 3.675818 3.834801 2.325956 4.878037 2.672343 4.597600 3.191374 3.334941 5.780341 5.965889 1.452315 0.000000 6.559640 4.660583 4.386681 4.997713 3.628155 6.419610 2.576070 6.949497 3.947236 1.541801 7.374685 6.837749 3.104637 3.937868 0.000000 1.421804 5.012459 3.862192 3.022103 4.857072 2.582681 4.591348 1.415229 3.588531 5.812653 3.146837 3.905127 4.252616 3.987336 7.019381 0.000000 3.706414 7.032451 3.613002 3.664630 6.602253 2.609343 5.454181 1.417240 4.003170 6.330246 3.622749 2.938721 5.681771 5.489397 7.791084 2.396445 0.000000 3.774321 1.402253 5.029450 4.772936 2.326546 5.764296 3.759584 5.422369 4.404376 4.508108 6.391580 7.026276 2.274638 1.420027 4.774411 4.511048 6.402776 0.000000 4.036398 3.644099 3.478207 4.319441 3.724191 5.095045 3.410717 4.500708 3.496021 3.723968 6.227953 6.010760 2.655378 1.418294 4.560422 3.985866 5.047214 2.457106 0.000000 2.401832 5.521940 4.764593 4.355587 5.689618 3.899659 5.617723 2.491675 4.703446 6.693832 4.444279 5.069158 5.071138 4.418775 7.866476 1.401264 2.821743 4.764585 4.113847 0.000000 4.195710 7.432432 4.559351 4.829192 7.262146 3.910348 6.356552 2.473378 5.031814 7.159354 4.792294 4.349749 6.337953 5.829589 8.579109 2.774391 1.413045 6.608762 5.160469 2.441004 0.000000 4.454641 2.509130 6.018419 5.924253 3.700041 6.728829 5.075455 6.112433 5.567712 5.699341 7.346924 8.019061 3.635751 2.488509 5.948082 5.023936 6.929478 1.406033 2.902514 4.881175 6.851275 0.000000 3.695864 6.768094 5.065417 5.113642 6.869340 4.420679 6.432008 2.873119 5.331204 7.326916 5.132102 5.244695 6.077699 5.358920 8.617287 2.416423 2.450764 5.879157 4.730983 1.412629 1.412703 5.904884 0.000000 4.645086 4.168679 4.751370 5.533270 4.679651 6.133783 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4.422632 4.205880 1.093909 3.447323 4.298996 2.198524 4.030137 4.080404 6.655103 5.121863 7.728538 6.780639 6.158066 4.592943 5.332739 6.890532 6.186556 6.268263 8.958017 8.645233 7.798538 5.007664 4.639124 0.000000 5.290703 8.446594 5.219472 5.751670 8.271941 4.782103 7.222860 3.456615 5.862981 7.890440 5.684395 4.951013 7.284102 6.732029 9.343424 3.869339 2.173892 7.556989 5.922154 3.435301 1.095008 7.730559 2.178324 6.096961 7.024633 7.977573 6.511494 7.986805 7.397536 6.650258 5.999857 5.396803 6.052833 4.707762 4.674546 9.905759 9.944812 9.479695 2.485574 5.462542 4.360972 0.000000 5.047284 2.825582 7.044385 6.750113 4.233519 7.538077 5.948352 6.935464 6.509249 6.619189 7.996247 8.898352 4.456075 3.479975 6.722588 5.750630 7.798670 2.188973 3.995449 5.545839 7.676202 1.092976 6.626837 3.480394 2.198355 6.499158 6.434085 7.676488 6.354143 8.619645 7.250891 8.727033 9.397444 8.886408 9.612937 7.454325 7.264914 5.823979 8.756142 5.089469 4.808084 8.567741 0.000000 4.574732 7.382165 5.994351 6.172212 7.648233 5.515518 7.339931 3.968016 6.316212 8.160087 6.186733 6.308693 6.876111 5.994177 9.405627 3.412251 3.446219 6.391714 5.245554 2.175406 2.184428 6.183690 1.094899 4.941342 5.451661 8.136738 6.647161 8.582433 7.621846 7.270517 6.042289 6.068719 7.364464 6.229846 6.261898 10.065406 10.057851 9.246382 4.339871 5.250520 2.538095 2.519639 6.829331 0.000000 5.360390 5.263185 5.099581 6.176949 5.721617 6.617799 5.553788 5.616084 5.431498 5.680720 7.759941 7.460256 4.790376 3.416626 6.450771 4.970502 5.732748 3.874187 2.169336 4.458344 5.299218 3.458438 4.646937 1.094911 2.181189 6.601331 6.549840 6.439953 4.808310 8.551785 7.531635 8.290694 8.240686 6.976740 8.066098 6.833081 7.397570 6.019498 6.475405 2.520700 4.369566 5.800821 4.370521 4.703805 0.000000 5.644407 4.653630 6.836550 7.232889 5.703918 7.776601 6.552833 6.807123 6.755452 6.941329 8.566011 8.941527 5.310896 3.902933 7.349443 5.730363 7.235627 3.389004 3.452749 5.090915 6.757828 2.166454 5.696750 2.182740 1.095676 7.411006 7.271113 7.903377 6.299601 9.360584 8.025546 9.141037 9.652756 8.698483 9.553829 7.872496 8.161928 6.601164 8.165363 4.362218 4.458564 7.417246 2.526047 5.610865 2.494914 0.000000 C20H21FN2O2 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 0 319.22460319999976 AuxInfo=1/0/N:15,11,12,10,24,21,23,25,19,17,20,22,7,14,8,16,18,13,9,6,1,4,5,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:46FOO1NN2CCC3C3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;;s6;s3s4s7;s7;s6;s6;s5s7;s13;s10;s1s8;s8;s2s14;s14;s16;s17;s18;s20s21;s19;s22s24;s7;s4;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965456 0.2073175 0.1589178 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= 18528 NPrTT= 94983 LenC2= 16577 LenP2D= 52011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.73D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 280 282 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1132.61212356953 -1132.04318012754 0.568943441983 -1132.68764955609 -0.644469428544 -1133.01544143174 -0.327791875656 -1133.03150881993 -0.016067388190 -1133.06334827795 -0.031839458018 -1133.06415072402 -0.000802446067 -1133.06448592046 -0.000335196443 -1133.06454561878 -0.000059698323 -1133.06455343985 -0.000007821065 -1133.06466294338 -0.000109503532 -1133.06466774189 -0.000004798514 -1133.06466381679 0.000003925103 -1133.06466867078 -0.000004853985 -1133.06466884210 -0.000000171319 -1133.06466884539 -0.000000003292 -1133.06466884592 -0.000000000533 -1133.06466884593 -0.000000000012 -1133.06466884597 -0.000000000039 -1133.06466885 19 1.127488391839e+03 -7.192712014766e+03 2.657529029353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 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= 402652428 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= 800000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.74D+02 1.05D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.49D+02 2.40D+00. 138 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 6.36D-01 5.34D-02. 138 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.22D-04 8.49D-04. 92 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.32D-08 2.43D-05. 12 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 6.63D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.37D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 659 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.821 12.150 258.905 29.115 -15.044 198.783 322.818 35.664 494.893 117.368 -50.185 472.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10654.900S 2017-09-12T17:50:56.000+02:00 -24.27640 -18.83457 -18.73746 -14.05380 -14.02923 -10.00420 -9.98996 -9.97304 -9.96905 -9.95447 -9.93093 -9.93053 -9.92687 -9.92301 -9.92263 -9.91992 -9.91991 -9.91906 -9.91670 -9.91470 -9.91441 -9.89918 -9.89823 -9.88914 -9.88101 -1.10241 -1.02303 -0.94992 -0.85502 -0.81511 -0.79242 -0.78989 -0.74032 -0.71889 -0.69773 -0.68565 -0.68499 -0.67899 -0.64483 -0.63354 -0.58295 -0.58015 -0.55959 -0.55775 -0.55383 -0.54496 -0.52111 -0.51201 -0.48615 -0.47195 -0.46345 -0.45186 -0.44080 -0.43728 -0.42087 -0.41833 -0.41077 -0.41033 -0.40373 -0.39653 -0.39604 -0.39306 -0.38072 -0.37403 -0.36124 -0.35753 -0.35580 -0.34736 -0.34164 -0.34050 -0.33879 -0.33629 -0.32918 -0.32639 -0.32001 -0.31735 -0.31194 -0.31027 -0.30658 -0.30053 -0.29840 -0.28927 -0.27517 -0.26165 -0.23903 -0.23114 -0.22750 -0.22279 -0.21756 -0.20244 -0.07983 -0.05089 -0.04459 -0.03622 -0.02965 -0.00470 0.00575 0.03515 0.05965 0.07631 0.08394 0.08905 0.09706 0.10209 0.10834 0.11075 0.11562 0.11736 0.12157 0.12462 0.12777 0.13070 0.13605 0.13802 0.14430 0.14655 0.15020 0.15626 0.15751 0.16190 0.17162 0.17682 0.17909 0.18293 0.18448 0.19473 0.19501 0.19817 0.20333 0.20477 0.21675 0.22597 0.22789 0.23061 0.23786 0.24264 0.24683 0.25010 0.25375 0.26268 0.26594 0.26949 0.27283 0.28517 0.29327 0.29575 0.30358 0.30701 0.31188 0.31450 0.32026 0.32399 0.32824 0.33031 0.34056 0.34530 0.35616 0.35855 0.36204 0.36383 0.37219 0.37640 0.38056 0.38397 0.38913 0.39127 0.39398 0.40000 0.40510 0.41642 0.41916 0.43276 0.43490 0.43980 0.44895 0.45105 0.45618 0.46465 0.47401 0.47595 0.47970 0.48654 0.49634 0.50574 0.51010 0.51690 0.52160 0.53050 0.54192 0.55114 0.55391 0.57845 0.58190 0.58615 0.59215 0.59629 0.60102 0.61049 0.61788 0.62030 0.62522 0.64495 0.66802 0.67161 0.69098 0.69440 0.70520 0.72216 0.74642 0.74714 0.75802 0.78066 0.79917 0.82779 0.84440 0.84850 0.86776 0.88217 0.90028 0.90059 0.91640 0.92593 0.93515 0.94383 0.94774 0.96839 0.98090 0.98772 0.99218 1.00057 1.00750 1.02636 1.03319 1.05479 1.06592 1.07294 1.08064 1.08832 1.10280 1.11037 1.12025 1.12513 1.13902 1.14356 1.15590 1.16403 1.16887 1.17594 1.19144 1.21015 1.21562 1.23949 1.24452 1.27156 1.27358 1.30656 1.31777 1.35546 1.40916 1.41894 1.47026 1.48962 1.49274 1.57747 1.74434 1.79529 2.00361 22.29529 22.31673 22.48736 22.51590 22.53359 22.54981 22.57447 22.57604 22.58854 22.59541 22.63659 22.65051 22.65770 22.66086 22.66785 22.68604 22.69455 22.71542 22.77241 22.77852 31.49721 31.53468 41.51469 41.59778 53.01598 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 F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.213827 -0.222489 -0.267552 -0.398182 -0.055551 0.175951 -0.306642 0.344169 0.201747 -0.385042 -0.756673 -0.754245 0.179580 0.076977 -0.696087 0.191045 -0.357334 0.194988 -0.344410 -0.377804 -0.257179 -0.371397 -0.211709 -0.268083 -0.197536 0.239004 0.330648 0.223422 0.227863 0.222433 0.253180 0.236212 0.225129 0.276396 0.209997 0.219316 0.210331 0.232741 0.254322 0.281982 0.254526 0.228265 0.255696 0.234432 0.229635 0.231754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O O N N C C C C C C C C C C C C C C C C C C C C -0.213827 -0.222489 -0.267552 -0.067534 -0.055551 0.175951 -0.067638 0.344169 0.201747 0.066243 -0.044847 -0.042723 0.179580 0.076977 -0.033699 0.191045 -0.103012 0.194988 -0.062428 -0.123278 -0.028914 -0.115701 0.022722 -0.038449 0.034219 0.00000 -1.07936792e+00 5.03150029e-01 -4.59571661e-01 2.02821160e+02 1.21495708e+01 2.58904914e+02 2.91148803e+01 -1.50440101e+01 1.98782667e+02 -6.9998 -6.6410 -0.0010 -0.0009 -0.0007 7.5121 16.9507 17.7927 32.6851 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 15.8813 17.6586 32.4403 44.7063 49.3027 61.3749 86.6193 115.0238 118.9009 129.0193 166.2815 187.1926 199.6571 207.7576 218.9359 226.4590 247.2442 270.2135 286.5925 305.5706 309.5230 314.0699 340.0739 343.3506 394.2068 413.4168 424.3403 433.9178 459.5280 472.0595 488.3894 504.2851 535.2620 544.6520 547.9407 566.1764 572.9928 589.6300 644.3034 651.4315 680.8799 717.4398 737.1195 740.9674 753.4996 759.8788 763.5763 776.4957 785.2431 801.0828 817.7512 855.0555 859.1353 865.7442 872.9181 905.3790 926.4722 938.9554 945.4770 954.1027 979.8175 982.7787 988.9769 1008.4667 1013.7774 1026.6317 1033.6871 1065.2026 1070.1328 1091.8213 1115.6950 1124.4299 1131.5642 1162.2522 1162.8706 1173.1290 1176.0780 1191.9011 1197.9140 1223.1639 1234.9217 1249.3280 1268.2109 1274.6979 1279.3270 1298.6702 1332.7444 1370.5771 1375.9415 1376.2763 1393.8412 1396.0570 1397.3792 1411.9877 1434.7548 1456.5800 1460.2740 1470.2498 1471.5626 1472.7154 1474.6813 1476.8674 1481.6403 1484.3686 1488.7262 1503.7349 1583.3023 1596.5154 1614.0570 1619.1544 1620.0315 2979.8849 2990.7233 2994.8416 2996.1803 3009.9922 3057.8094 3079.7365 3085.4038 3087.0490 3092.5879 3105.4762 3115.1799 3136.7700 3138.2715 3151.4390 3155.4108 3167.4494 3171.4682 3179.7238 3181.1642 3516.0125 5.0652 6.4444 6.0710 4.8052 6.5791 3.1477 5.0458 2.5362 3.9104 3.9282 3.6982 3.5996 2.9267 3.9292 5.1434 1.4042 1.1686 3.7915 4.0652 2.9235 2.5338 1.4546 4.5901 3.2626 4.6396 3.1145 3.3349 4.7606 4.6531 3.6786 4.3887 5.1140 3.1982 2.3627 3.7566 3.0191 3.1095 4.3910 6.4128 4.8079 4.9878 3.3946 3.7954 4.6396 3.5197 1.3817 1.2865 4.1940 4.8238 5.8754 1.9683 5.8038 1.5029 1.4180 2.7156 2.7569 2.2585 1.5414 1.4129 1.3737 2.2380 1.4125 1.3123 2.1147 1.3910 2.1313 2.2345 2.9057 3.1177 1.9598 2.2105 1.7779 1.6058 1.9137 1.6262 1.4233 1.9878 2.1830 2.2308 1.9298 1.3874 2.8509 1.7005 1.5021 1.8007 1.3310 1.4626 3.0057 5.8319 1.2962 1.2110 1.2207 3.3322 5.5644 2.3094 1.1928 2.0755 1.4054 1.9108 2.5148 1.2344 1.0563 1.1612 1.0912 1.4078 1.0672 6.4404 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