Gaussian 09 GINC-KIMIK2029 CBGUSER 000180357 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:18,19,20,21,13,11,14,9,10,7,12,8,16,15,17,6,5,3,2,4,1/E:(1,2,3)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:45OO1O1ONNCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s3s6s12;s1;s17;s17;s17;s4;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11958.inp" -scrdir="/scratch/" chk=000180357.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180357 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 17 15 16 6 21 7 8 15 16 33 9 11 22 10 12 23 10 24 25 26 27 13 28 29 14 16 14 30 31 32 18 19 20 34 35 36 37 38 39 40 41 42 43 44 45 1.3788 1.5025 1.2176 1.2115 1.4093 1.4587 1.4994 1.4936 1.3929 1.4287 1.0366 1.548 1.541 1.1188 1.5509 1.5149 1.1195 1.5445 1.1043 1.1018 1.1033 1.1033 1.5336 1.1084 1.1117 1.3393 1.503 1.4986 1.1148 1.1118 1.0976 1.5201 1.5249 1.5206 1.0952 1.0958 1.1034 1.0987 1.0996 1.0954 1.1031 1.0964 1.0948 1.0915 1.0955 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 6 7 7 8 4 4 16 5 5 5 9 9 11 5 5 5 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 7 7 7 13 13 28 8 8 14 11 11 11 14 14 30 12 12 13 1 1 2 3 3 6 1 1 1 18 18 19 17 17 17 34 34 35 17 17 17 37 37 38 17 17 17 40 40 41 4 4 4 43 43 44 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 21 8 15 15 16 33 33 9 11 22 11 22 22 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 14 16 16 14 30 31 30 31 31 13 32 32 2 5 5 6 12 12 18 19 20 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.8465 110.6904 108.722 121.2178 124.7177 115.4423 104.3737 117.5212 101.92 111.352 108.3731 113.849 111.8292 109.2425 102.8802 110.253 108.6238 112.1178 111.6566 110.974 106.5893 110.1518 111.5889 110.4634 111.5801 106.516 106.6048 111.0347 110.3068 111.6992 110.8451 106.4075 115.213 108.7077 108.6716 108.8514 109.6329 105.2999 126.4208 113.7417 119.8312 116.1761 109.6326 108.0707 107.9395 109.3345 105.131 127.0479 119.3392 113.5743 124.3304 110.2201 125.3156 123.5806 124.7766 111.2919 107.6545 100.1675 108.4453 113.4394 113.356 112.696 111.4837 112.2337 110.9566 107.6089 107.3839 106.9204 111.2453 112.7191 111.1322 106.5018 107.6952 107.2703 111.3442 111.6743 111.6513 106.9222 107.1817 107.8152 110.9329 100.9824 109.6478 111.8185 111.6029 111.3824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 17 17 15 15 15 21 21 6 6 6 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 4 4 33 33 5 5 5 11 11 11 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 7 7 7 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 8 8 16 16 8 8 14 14 11 11 30 30 31 31 1 1 1 19 19 19 20 20 20 1 1 1 18 18 18 20 20 20 1 1 1 18 18 18 19 19 19 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 15 15 17 17 17 6 6 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 5 18 19 20 16 33 43 44 45 9 11 22 9 11 22 10 12 23 10 12 23 1 2 1 2 3 12 3 12 10 24 25 10 24 25 10 24 25 13 28 29 13 28 29 13 28 29 9 26 27 9 26 27 9 26 27 14 16 14 16 14 16 8 26 27 8 26 27 8 26 27 14 30 31 14 30 31 14 30 31 13 32 13 32 3 6 3 6 12 32 12 32 12 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -12.3528 163.6275 68.3355 -172.9021 -54.6701 -82.3118 147.135 -56.9015 -175.56 66.818 -37.0832 84.667 -155.154 167.609 -70.6408 49.5383 34.4608 -85.2787 152.921 -171.3013 68.9593 -52.8411 169.6539 -14.4141 18.4264 -165.6417 26.6184 -159.9002 150.5265 -35.9921 24.3021 -95.5595 146.349 -95.71 144.4284 26.337 139.8706 20.009 -98.0824 -71.0147 166.5394 52.4288 43.523 -78.9229 166.9665 169.3208 46.8749 -67.2357 -17.3468 -139.2203 103.0699 101.0935 -20.78 -138.4898 -133.6598 104.4667 -13.243 54.0568 -125.0218 -59.9245 120.9969 174.4544 -4.6242 -4.4514 117.0005 -124.5215 115.2085 -123.3396 -4.8616 -126.5039 -5.052 113.4259 63.3825 -59.2836 -173.3574 -174.2486 63.0853 -50.9884 -59.5506 177.7833 63.7096 4.1628 -178.2493 -176.8095 0.7785 -94.0327 92.5794 86.822 -86.566 -50.0944 132.1997 73.455 -104.251 -172.694 9.6001 175.3455 54.5411 -65.0135 65.4748 -55.3296 -174.8842 -64.7135 174.4822 54.9276 49.4925 -70.0571 169.4858 163.9225 44.3729 -76.0841 -65.5591 174.8913 54.4343 67.0534 -52.3916 -173.1875 -52.4361 -171.8812 67.323 177.0033 57.5583 -63.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 270 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= 15225 NPrTT= 76758 LenC2= 13883 LenP2D= 44140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.20D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00394 0.00416 0.00450 0.00496 0.00515 0.00625 0.00917 0.01020 0.01256 0.01345 0.01441 0.01682 0.01879 0.01910 0.02182 0.02496 0.02974 0.03064 0.03265 0.03655 0.03793 0.03981 0.04059 0.04317 0.04718 0.04982 0.05127 0.05219 0.05365 0.05464 0.05539 0.05636 0.05648 0.05684 0.05776 0.05830 0.05884 0.06611 0.06666 0.06845 0.07078 0.07211 0.07813 0.08072 0.08316 0.08882 0.09067 0.09244 0.09982 0.10096 0.10137 0.10791 0.12652 0.14860 0.15577 0.15868 0.15976 0.15988 0.15997 0.15998 0.16000 0.16003 0.16016 0.16017 0.16030 0.16051 0.16174 0.16483 0.16915 0.17110 0.17774 0.18687 0.21816 0.22987 0.23490 0.24655 0.24931 0.25154 0.25675 0.25893 0.27457 0.27579 0.27862 0.28481 0.29271 0.29660 0.29932 0.30394 0.30480 0.30577 0.31053 0.31520 0.31681 0.31819 0.32066 0.32151 0.32398 0.32431 0.32770 0.33212 0.33245 0.33313 0.33320 0.33482 0.33570 0.33715 0.33827 0.33945 0.34005 0.34083 0.34144 0.34190 0.34210 0.34261 0.34320 0.34627 0.35941 0.38322 0.39028 0.42035 0.45096 0.45991 0.48720 0.52726 0.55177 0.74674 0.84877 0.97568 RFO step: Lambda=-4.88371542D-07. 1 2 3 0.00213125 0.00000253 0.00000000 0.00000114 0.00000040 0.00000040 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.69011 2.89762 2.38439 2.40260 2.71194 2.82055 2.80550 2.80127 2.59228 2.61576 1.95469 2.93642 2.93651 2.08416 2.97161 2.90470 2.07993 2.95339 2.08532 2.08680 2.08222 2.08394 2.94032 2.09463 2.09055 2.57853 2.86303 2.87405 2.10094 2.08971 2.07671 2.91220 2.91044 2.91329 2.08911 2.08805 2.08038 2.08617 2.08647 2.08725 2.07933 2.08764 2.08892 2.09120 2.08145 2.08220 2.08151 1.93844 1.91565 2.14032 2.22445 2.13445 1.99073 2.15800 1.77104 1.94930 1.89038 1.98674 1.96715 1.89542 1.79414 1.94568 1.90774 1.96747 1.92244 1.92238 1.83872 1.90960 1.94899 1.92582 1.95932 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0.00042 0.00054 0.00021 0.00056 0.00038 0.00005 0.00040 -0.00018 -0.00034 -0.00033 -0.00058 -0.00074 -0.00073 -0.00023 -0.00039 -0.00038 2.69019 2.89778 2.38451 2.40268 2.71226 2.82051 2.80557 2.80099 2.59221 2.61566 1.95469 2.93642 2.93641 2.08417 2.97138 2.90499 2.07999 2.95358 2.08532 2.08682 2.08221 2.08397 2.94031 2.09461 2.09050 2.57850 2.86296 2.87404 2.10095 2.08967 2.07672 2.91222 2.91033 2.91330 2.08914 2.08805 2.08034 2.08617 2.08650 2.08728 2.07934 2.08764 2.08893 2.09125 2.08141 2.08221 2.08153 1.93812 1.91577 2.14031 2.22420 2.13456 1.99071 2.15791 1.77095 1.94955 1.89035 1.98675 1.96707 1.89536 1.79398 1.94605 1.90773 1.96755 1.92240 1.92215 1.83898 1.90963 1.94895 1.92574 1.95931 1.88127 1.85072 1.92494 1.91878 1.96058 1.93375 1.87557 2.03360 1.87596 1.88848 1.88172 1.91174 1.86527 2.15283 2.08364 2.04671 2.04302 1.90243 1.87837 1.90166 1.88995 1.83747 2.21820 2.02714 2.03778 2.17423 1.93223 2.17664 2.16131 2.16375 1.95670 1.90103 1.78944 1.91140 1.94939 1.96935 1.93424 1.91051 1.92810 1.93372 1.88721 1.90050 1.90299 1.93524 1.95597 1.90631 1.89135 1.88920 1.88393 1.94075 1.92823 1.90343 1.90578 1.89887 1.88572 1.93051 1.81120 1.91285 1.93026 1.93627 1.93917 -0.12696 3.00116 1.16445 -3.05135 -0.99680 -1.18358 1.96316 -1.02621 -3.09669 1.11408 -0.69691 1.42599 -2.77061 2.52106 -1.63922 0.44736 0.57385 -1.53830 2.61557 -2.64877 1.52226 -0.60705 3.12414 -0.03096 0.07311 -3.08199 0.14964 -3.04721 -2.99760 0.08873 0.51838 -1.55193 2.65002 -1.57842 2.63445 0.55322 2.53628 0.46597 -1.61527 -1.18798 2.98266 0.97411 0.80498 -1.30757 2.96707 3.01159 0.89904 -1.10951 -0.20774 -2.33457 1.88348 1.88964 -0.23720 -2.30233 -2.23899 1.91736 -0.14777 1.03888 -2.10845 -0.96863 2.16722 -3.12333 0.01252 -0.19444 1.90944 -2.27585 1.86506 -2.31425 -0.21636 -2.31937 -0.21550 1.88240 1.08364 -1.08358 -3.06788 -3.09005 1.02591 -0.95839 -1.06645 3.04951 1.06521 -0.02817 3.10142 3.11905 -0.03455 -2.51316 0.68379 0.62304 -2.46320 -0.80715 2.34651 1.36046 -1.76906 -2.93280 0.22086 3.03410 0.95785 -1.15293 1.07013 -1.00612 -3.11690 -1.12262 3.08431 0.97353 1.03342 -1.08255 3.11386 3.06637 0.95040 -1.13638 -1.00484 -3.12081 1.07560 1.16602 -0.95308 -3.02321 -0.95458 -3.07368 1.13937 3.12769 1.00860 -1.06153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000027 0.007851 0.002131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016224e-06 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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 17 15 16 6 21 7 8 15 16 33 9 11 22 10 12 23 10 24 25 26 27 13 28 29 14 16 14 30 31 32 18 19 20 34 35 36 37 38 39 40 41 42 43 44 45 1.4235 1.5334 1.2618 1.2714 1.4351 1.4926 1.4846 1.4824 1.3718 1.3842 1.0344 1.5539 1.5539 1.1029 1.5725 1.5371 1.1007 1.5629 1.1035 1.1043 1.1019 1.1028 1.5559 1.1084 1.1063 1.3645 1.5151 1.5209 1.1118 1.1058 1.0989 1.5411 1.5401 1.5416 1.1055 1.1049 1.1009 1.104 1.1041 1.1045 1.1003 1.1047 1.1054 1.1066 1.1015 1.1019 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 6 7 7 8 4 4 16 5 5 5 9 9 11 5 5 5 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 7 7 7 13 13 28 8 8 14 11 11 11 14 14 30 12 12 13 1 1 2 3 3 6 1 1 1 18 18 19 17 17 17 34 34 35 17 17 17 37 37 38 17 17 17 40 40 41 4 4 4 43 43 44 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 21 8 15 15 16 33 33 9 11 22 11 22 22 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 14 16 16 14 30 31 30 31 31 13 32 32 2 5 5 6 12 12 18 19 20 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.2617 111.0645 109.7584 122.6312 127.4514 122.2951 114.0601 123.6442 101.4731 111.6869 108.3108 113.8316 112.7095 108.5995 102.7967 111.4791 109.3056 112.7279 110.1477 110.1441 105.3511 109.4123 111.669 110.3416 112.2608 107.7971 106.0411 110.2833 109.9393 112.3314 110.7993 107.4638 116.5344 107.4838 108.2021 107.8155 109.5194 106.8681 123.3369 119.4112 117.251 117.0511 109.0072 107.6166 108.9644 108.2894 105.2741 127.0825 116.143 116.771 124.5694 110.7019 124.7228 123.8089 123.9704 112.137 108.9092 102.5278 109.5096 111.7043 112.8294 110.8337 109.4634 110.4776 110.7968 108.1246 108.8883 109.032 110.876 112.0692 109.2298 108.3542 108.2414 107.9535 111.1952 110.4779 109.0661 109.1877 108.8011 108.0411 110.6109 103.7863 109.5934 110.5962 110.9353 111.1032 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 17 17 15 15 15 21 21 6 6 6 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 4 4 33 33 5 5 5 11 11 11 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 7 7 7 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 8 8 16 16 8 8 14 14 11 11 30 30 31 31 1 1 1 19 19 19 20 20 20 1 1 1 18 18 18 20 20 20 1 1 1 18 18 18 19 19 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 15 15 17 17 17 6 6 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 5 18 19 20 16 33 43 44 45 9 11 22 9 11 22 10 12 23 10 12 23 1 2 1 2 3 12 3 12 10 24 25 10 24 25 10 24 25 13 28 29 13 28 29 13 28 29 9 26 27 9 26 27 9 26 27 14 16 14 16 14 16 8 26 27 8 26 27 8 26 27 14 30 31 14 30 31 14 30 31 13 32 13 32 3 6 3 6 12 32 12 32 12 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -7.1806 171.9647 66.6308 -174.9079 -57.1814 -67.7672 112.4846 -58.792 -177.4295 63.8292 -39.9372 81.6914 -158.7602 144.3341 -94.0374 25.511 32.8111 -88.1957 149.8005 -151.7205 87.2727 -34.7311 178.9956 -1.8608 4.061 -176.7953 8.5 -174.7146 -171.7762 5.0092 29.7816 -88.8351 151.9079 -90.342 151.0413 31.7843 145.4054 26.7886 -92.4684 -68.0326 170.9151 55.8387 46.1518 -74.9006 170.0231 172.5896 51.5373 -63.5391 -11.7937 -133.6476 108.0309 108.3548 -13.4991 -131.8206 -128.1824 109.9637 -8.3578 59.5696 -120.7873 -55.4474 124.1958 -178.9122 0.7309 -11.2556 109.2789 -130.5168 106.7372 -132.7282 -12.524 -132.9989 -12.4644 107.7398 62.092 -62.0915 -175.7772 -177.0315 58.785 -54.9008 -61.1002 174.7163 61.0306 -1.6128 177.6815 178.7369 -1.9689 -143.9506 39.2701 35.7141 -141.0652 -46.2734 134.4363 77.9318 -101.3585 -168.0546 12.655 173.8454 54.8874 -66.0556 61.3176 -57.6404 -178.5834 -64.3365 176.7056 55.7625 59.1879 -62.0295 178.3869 175.6591 54.4418 -65.1419 -57.5944 -178.8117 61.6046 66.8181 -54.5881 -173.1982 -54.6606 -176.0668 65.3231 179.2171 57.8109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:18,19,20,21,13,11,14,9,10,7,12,8,16,15,17,6,5,3,2,4,1/E:(1,2,3)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:45OO1O1ONNCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s3s6s12;s1;s17;s17;s17;s4;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297186 0.000000 4.557255 6.238314 0.000000 3.699372 5.735255 2.766696 0.000000 2.273503 2.320290 4.605433 5.056693 0.000000 2.967536 4.724108 2.328914 1.409273 3.920352 0.000000 3.685976 2.902235 5.483765 6.327596 1.499356 5.067570 0.000000 2.750702 3.680388 3.312077 4.352346 1.493603 3.284449 2.432392 0.000000 4.602930 4.308987 5.396846 6.797640 2.367125 5.619121 1.548033 2.481890 0.000000 4.187913 4.688481 4.091000 5.719183 2.380953 4.685707 2.479324 1.550919 1.544473 0.000000 4.292928 3.356337 5.542705 6.423310 2.510987 5.041193 1.540954 3.183408 2.588425 3.378636 0.000000 3.207762 4.199526 2.409194 3.685680 2.468290 2.420743 3.154467 1.514942 3.395137 2.543554 3.168927 0.000000 4.774840 4.479120 4.628341 5.968230 3.181691 4.580295 2.596162 3.142930 3.005712 3.263757 1.533648 2.541276 0.000000 4.073247 4.486239 3.223839 4.545269 3.056911 3.187844 3.193985 2.549096 3.571479 3.170047 2.574066 1.339273 1.498648 0.000000 1.378755 1.217604 5.116781 4.795466 1.392940 3.774840 2.520571 2.557530 3.700642 3.734951 3.175989 3.172718 3.997537 3.726239 0.000000 3.470751 5.067933 1.211517 2.399438 3.608840 1.428731 4.573492 2.527398 4.768252 3.647625 4.611780 1.503049 3.896732 2.460798 3.981835 0.000000 1.502484 2.839604 5.655179 4.085039 3.671086 3.755062 4.996882 4.238811 6.011368 5.655187 5.550481 4.614569 6.131812 5.420187 2.494065 4.621882 0.000000 2.440007 2.983923 6.182684 4.395378 4.354713 3.983503 5.464759 5.041620 6.702562 6.501306 5.633068 5.055180 6.208762 5.550557 3.044702 5.077565 1.520138 0.000000 2.322001 4.262037 5.267608 3.310267 4.528308 3.512462 5.986536 4.631330 6.755583 6.067681 6.574179 4.906480 6.887004 5.909148 3.645055 4.459180 1.524905 2.545645 0.000000 2.452660 2.948338 6.859669 5.500016 4.081019 5.166855 5.257624 4.909057 6.244795 6.101701 6.068550 5.633984 6.919732 6.444592 2.939993 5.850297 1.520630 2.540855 2.535161 0.000000 5.074237 6.965906 3.044314 1.458695 6.251473 2.359337 7.391152 5.438364 7.801524 6.684426 7.272438 4.485548 6.575219 5.095442 6.069284 3.082097 5.442258 5.524162 4.663283 6.897321 0.000000 4.053149 2.712982 6.520888 7.124717 2.134790 5.910779 1.118817 3.360033 2.221753 3.377063 2.182354 4.202126 3.534196 4.242995 2.744106 5.565276 5.155289 5.598823 6.310993 5.119480 8.264829 0.000000 2.524024 4.024470 3.199595 3.906398 2.133552 3.149731 3.356255 1.119481 3.344469 2.222627 4.240910 2.182292 4.229485 3.441651 2.821711 2.544221 3.863858 4.913903 3.957014 4.512706 5.114595 4.121524 0.000000 5.057133 4.648792 6.236091 7.536696 2.920773 6.442380 2.189458 3.197474 1.104291 2.190298 3.456616 4.348424 4.077943 4.650555 4.143446 5.636263 6.361246 7.182758 7.123603 6.342157 8.629111 2.372052 3.825049 0.000000 5.530342 5.105923 5.788423 7.452867 3.290205 6.215210 2.205755 3.285755 1.101751 2.202493 2.661969 3.848248 2.812994 3.691467 4.587586 5.260678 6.960192 7.526137 7.714965 7.263041 8.320735 2.835776 4.236459 1.767785 0.000000 4.952164 5.545394 3.762465 5.849004 3.263296 4.821970 3.219626 2.202507 2.205173 1.103317 3.720964 2.581589 3.147384 2.992724 4.581435 3.573915 6.441044 7.191203 6.742537 7.041597 6.607393 4.210017 2.871988 2.958986 2.359362 0.000000 4.560500 5.241258 4.514260 6.090681 3.001740 5.246390 3.264681 2.193274 2.194434 1.103344 4.382393 3.389189 4.366180 4.200964 4.262220 4.223393 5.931959 6.975206 6.202368 6.216349 7.116738 3.958553 2.359143 2.324815 2.905047 1.767029 0.000000 5.299643 4.042865 6.551393 7.521901 3.445126 6.132951 2.167651 4.175267 2.982948 4.090469 1.108392 4.216570 2.163128 3.497674 4.085763 5.674274 6.492166 6.510301 7.597955 6.875762 8.334732 2.415133 5.240738 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4.167056 4.329395 5.840725 6.936036 6.203451 6.107616 7.033130 4.049338 2.332573 2.348886 2.894715 1.777504 0.000000 5.511697 4.318434 6.442576 7.798009 3.439922 6.376560 2.162934 4.135090 2.946079 3.992475 1.108429 4.253101 2.169083 3.534748 4.267970 5.705185 6.760128 6.847857 7.889319 7.179458 8.285093 2.418147 5.189205 3.705265 2.696896 4.169622 4.975758 0.000000 4.277753 3.226868 5.544684 6.548377 2.715253 5.184628 2.170833 3.579544 3.529113 4.132370 1.106269 3.461841 2.189765 2.899449 3.161694 4.713823 5.413568 5.283026 6.543752 6.066390 6.892556 2.507249 4.527844 4.319265 3.772832 4.449100 5.139605 1.778783 0.000000 5.685915 5.520948 4.798275 6.774825 3.638487 5.427691 2.914357 3.338850 2.768734 2.882656 2.187187 3.021339 1.111767 2.155945 4.879640 4.371525 7.170641 7.520249 7.893187 7.856315 7.312285 3.854728 4.393297 3.844413 2.356435 2.402694 3.914844 2.482654 3.099725 0.000000 5.920427 5.545211 4.891942 6.912242 4.177633 5.618077 3.556342 4.183155 4.085261 4.291670 2.164557 3.429780 1.105829 2.142780 5.102272 4.580811 7.262687 7.246363 8.070321 8.116181 7.112510 4.327268 5.235701 5.147007 3.812169 3.956561 5.386644 2.432529 2.498453 1.762565 0.000000 5.158657 5.749339 2.587100 4.877304 4.118890 3.780752 4.323519 3.522586 4.750057 4.151997 3.493439 2.095460 2.241965 1.098945 4.922313 2.568155 6.472004 6.547752 6.864563 7.630814 4.959449 5.306307 4.272037 5.810794 4.871679 3.726627 5.105876 4.309740 3.596480 2.850520 2.374467 0.000000 1.935047 4.086420 3.280076 2.083228 3.105854 1.034378 4.515104 2.637674 5.063226 4.148286 4.984877 2.587472 4.923854 3.780955 2.961574 2.138334 2.895453 3.597366 2.757896 4.179759 3.092902 5.170307 2.144442 5.561236 5.954056 4.614688 4.461893 6.082119 4.835034 5.497458 5.716851 4.225863 0.000000 3.462339 3.990146 7.358298 5.565246 5.437126 5.283434 6.573320 6.164801 7.736136 7.588008 7.047146 6.421729 7.767284 7.149568 4.144841 6.341725 2.175403 1.105509 2.801388 2.847886 5.801423 6.481547 5.868134 7.908499 8.692583 8.365554 7.908374 7.902499 6.335393 8.625635 8.322456 7.578393 4.462342 0.000000 2.706800 3.574317 5.739700 4.324311 4.456909 3.885879 5.617853 5.006603 6.804448 6.524687 5.838655 4.937917 6.323296 5.571425 3.393607 4.791994 2.187971 1.104949 2.787380 3.522301 4.415583 5.772439 4.858471 7.202993 7.680418 7.146055 7.005924 6.784311 5.109867 7.235770 6.814044 5.886271 3.208951 1.789709 0.000000 2.801959 2.422587 6.896564 5.765857 4.174592 5.047331 5.079851 5.188806 6.394952 6.507306 5.466889 5.493060 6.366578 6.014294 2.873005 5.801026 2.188967 1.100889 3.508391 2.798918 6.078528 4.893232 5.181812 6.616005 7.272371 7.291453 6.982233 6.236542 4.707102 7.245499 6.886942 6.551484 4.178432 1.795015 1.796167 0.000000 2.618808 4.721487 5.908942 3.667034 4.651102 3.603798 6.100202 4.580868 6.541343 5.798594 7.041789 5.212323 7.375369 6.463938 3.955037 4.868452 2.191458 3.510920 1.103952 2.776061 4.782269 6.376533 3.683080 6.577458 7.609416 6.562860 5.651512 8.039401 6.871376 7.853622 8.265606 7.037083 2.842896 3.826328 3.784818 4.354215 0.000000 2.661559 4.782564 5.132515 2.721996 4.802396 2.874222 6.260823 4.731115 6.964234 6.202859 6.835550 4.846079 7.022617 5.947589 4.044835 4.225241 2.206565 2.787151 1.104113 3.512463 3.395922 6.634458 4.057880 7.254036 7.950663 6.805230 6.339625 7.895693 6.462395 7.686526 7.744915 6.292243 2.281723 3.120235 2.569026 3.803408 1.790366 0.000000 3.383952 5.071253 6.879115 4.429808 5.671674 4.569280 7.079444 5.884569 7.808785 7.241882 7.859891 6.315438 8.315395 7.420476 4.651314 5.900860 2.170843 2.828807 1.104526 2.783501 5.095191 7.209273 5.155859 7.876794 8.866920 8.010514 7.240554 8.840521 7.451162 8.964431 9.079678 7.884033 3.820526 2.629742 3.187314 3.830476 1.789427 1.786300 0.000000 2.825628 2.379776 7.806434 6.506989 4.042186 5.736107 4.919328 5.095406 5.840979 6.058468 5.951529 6.049517 7.028851 6.836834 2.811614 6.557608 2.194087 2.796877 3.501992 1.100335 7.322690 4.505628 4.851809 5.629017 6.850989 7.073036 6.177316 6.617334 5.590410 7.614418 7.817279 7.654337 4.704443 3.175254 3.803238 2.576657 3.790298 4.369240 3.793877 0.000000 2.716839 3.499380 7.422504 5.817543 4.204282 5.231266 5.330376 4.798972 5.858282 5.702400 6.553987 5.898471 7.376158 6.956265 3.270403 6.193911 2.188324 3.521696 2.772349 1.104731 6.889700 5.174509 4.201369 5.564130 6.951066 6.720204 5.537892 7.332157 6.408478 7.808616 8.303374 7.783953 4.237754 3.860398 4.354914 3.799066 2.552640 3.791476 3.126589 1.797275 0.000000 3.465642 3.962024 8.226895 6.335434 5.316553 5.947193 6.432742 6.061784 7.249336 7.169171 7.433746 6.901784 8.325370 7.863352 4.089811 7.044544 2.170706 2.850110 2.775083 1.105410 7.121983 6.174602 5.542491 7.053091 8.312661 8.145427 7.154116 8.209681 7.035417 8.933213 9.124469 8.568958 4.955388 2.684840 3.857810 3.192375 3.116267 3.796349 2.563248 1.793508 1.788507 0.000000 4.496115 6.268805 3.624974 2.148309 5.793416 2.679345 7.016892 5.390755 7.775094 6.868210 6.941577 4.565511 6.583829 5.229256 5.468808 3.416199 4.703900 4.519555 4.161133 6.231219 1.106615 7.668311 5.117337 8.443904 8.499651 7.032838 7.322921 8.015373 6.479662 7.358103 6.964985 5.002487 3.077222 4.988087 3.551099 5.280853 4.714430 3.085027 4.713713 6.815495 6.620341 6.632177 0.000000 5.602797 7.677776 3.938903 2.055360 6.935132 3.310105 8.222605 6.234801 8.723290 7.574955 8.276898 5.469024 7.751588 6.282485 6.738786 4.049365 5.783093 5.910210 4.822752 7.209551 1.101453 8.956026 5.748328 9.345100 9.453890 7.646789 7.838314 9.369847 7.974204 8.359797 8.200756 6.010780 3.928384 6.259978 5.079794 6.797245 5.088530 3.748348 5.271203 7.963967 7.399386 7.537000 1.815311 0.000000 5.377437 7.198780 2.403198 2.131868 6.143722 2.701674 7.236370 5.352329 7.719662 6.602445 7.043989 4.249002 6.303259 4.810901 6.218440 2.827248 5.971754 6.035586 5.403928 7.453691 1.101853 8.080452 5.150082 8.495884 8.301327 6.494044 7.051942 8.096162 6.800034 6.904329 6.641233 4.363313 3.575443 6.645757 5.111204 6.705381 5.666258 4.364233 6.110606 8.020505 7.652554 7.999393 1.819351 1.816925 0.000000 0.3469822 0.2947962 0.1877274 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= 252 252 252 252 252 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 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= 15225 NPrTT= 76758 LenC2= 13810 LenP2D= 43691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.07D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -994.561264227973 -994.465617206813 0.095647021160 -994.867160070624 -0.401542863812 -994.889371398778 -0.022211328153 -995.051064671396 -0.161693272618 -995.058927000397 -0.007862329001 -995.059395607735 -0.000468607338 -995.059450286719 -0.000054678985 -995.059456808034 -0.000006521314 -995.059493563284 -0.000036755250 -995.059493662454 -0.000000099171 -995.059494097570 -0.000000435116 -995.059494298815 -0.000000201245 -995.059494342440 -0.000000043625 -995.059494344269 -0.000000001829 -995.059494344351 -0.000000000081 -995.059494344352 -0.000000000001 -995.059494344314 0.000000000038 -995.059494344 18 9.912563683879e+02 -6.147116320164e+03 2.249155931838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22685308e-01 4.37196122e-01 -2.53588474e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003923400 -0.018363391 0.006681897 0.010579799 0.051409548 -0.037558599 0.000931934 -0.064816794 0.037363433 -0.024965958 -0.008857817 0.009425224 0.003462924 -0.001001541 -0.004135215 0.022148899 0.015244841 0.005962351 -0.005391662 0.012836235 0.003639651 -0.005697698 0.010572223 0.007984640 0.007065040 0.008385313 0.002379709 0.002399427 -0.006808564 0.009854476 0.000271580 0.008675943 -0.008516261 -0.019110816 -0.003301527 0.011203508 0.013942142 -0.001574910 -0.005545933 0.006623193 -0.008116492 -0.018022051 0.019393742 -0.037578400 0.036518805 -0.006207778 0.059722092 -0.047071994 -0.000728102 -0.003794257 0.002930883 0.001074619 0.007646865 -0.012945014 -0.009442791 -0.003820229 0.002300687 0.005023833 0.013592652 0.000503219 -0.006412961 -0.002988894 0.008048492 -0.001774267 -0.009083185 -0.000888806 0.007838535 -0.001142152 -0.007711566 -0.001456270 0.000521944 -0.000671799 0.001262479 0.000538886 -0.001717901 -0.002040652 -0.000262775 -0.000473263 -0.000700163 0.001021477 -0.000137881 0.001205312 -0.000475432 0.001830544 0.001589609 -0.000684265 0.002707062 0.000025239 0.001277386 -0.002270560 -0.001680311 0.000502682 0.003372754 -0.003982424 -0.002347933 0.002566025 0.013227139 -0.000459989 -0.003134580 -0.007053135 0.001742093 0.000964796 -0.001225080 -0.007130809 -0.000290698 -0.000713134 0.000458359 0.002025301 0.002214343 0.001940726 0.003179307 0.000158970 -0.001593541 -0.002371264 -0.005435473 0.004085962 -0.000402936 -0.001134509 -0.001093869 -0.001046519 -0.000156987 -0.003176296 0.005825004 -0.007327309 0.000181431 -0.000605330 -0.000437995 -0.000250023 -0.009241608 -0.004522044 -0.007408837 -0.002216716 0.001082160 -0.004224736 -0.000291275 0.064816794 0.013419915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.086770374881 -995.086851516966 -0.000081142085 -995.086847496410 0.000004020555 -995.086810000984 0.000037495427 -995.086810546536 -0.000000545552 -995.086810648376 -0.000000101840 -995.086811019971 -0.000000371595 -995.086811092611 -0.000000072640 -995.086811095233 -0.000000002623 -995.086811095585 -0.000000000352 -995.086811095797 -0.000000000212 -995.086811095762 0.000000000035 -995.086811096 12 9.902732174158e+02 -6.077690086831e+03 2.214971578017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805853 -18.800176 -18.740619 -18.724072 -14.052417 -14.034023 -10.042031 -9.995205 -9.978926 -9.955152 -9.947109 -9.933321 -9.917272 -9.913850 -9.912675 -9.910277 -9.909451 -9.906842 -9.893048 -9.886811 -9.886760 -0.997042 -0.988679 -0.922095 -0.920174 -0.879149 -0.787248 -0.753579 -0.734785 -0.720872 -0.712156 -0.643278 -0.630048 -0.628167 -0.627385 -0.617972 -0.584326 -0.551773 -0.542275 -0.522950 -0.502031 -0.485527 -0.479671 -0.454986 -0.452594 -0.429869 -0.418171 -0.412411 -0.408448 -0.403249 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3.429074 3.334074 3.627836 2.962437 3.764431 3.297519 5.183604 5.145042 5.214878 5.370349 57.408233 57.401184 57.416729 57.417777 57.391726 57.402490 57.413058 57.391226 57.387098 57.378937 57.398285 57.394208 57.382426 57.379665 57.398812 80.070636 80.073488 105.844903 105.842406 105.843589 105.843328 9.902732174158D+02 PT9877.100S Fri Oct 6 03:15:42 2017 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.365704 -0.267066 -0.195340 -0.239018 -0.180526 -0.303096 -0.062299 -0.279157 -0.499907 -0.487910 -0.444142 0.340672 -0.451715 -0.342289 0.283403 0.048513 0.375755 -0.739238 -0.742501 -0.754657 -0.490793 0.252490 0.271892 0.246825 0.214679 0.241047 0.244167 0.216276 0.245322 0.218927 0.213891 0.238392 0.365050 0.220386 0.217996 0.276326 0.232848 0.255137 0.210212 0.271040 0.225717 0.222353 0.216004 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0.51322 0.27593 0.51173 0.25456 0.50871 0.26972 0.51332 0.26858 0.51142 0.23440 0.47160 0.11677 0.50868 0.28230 0.50946 0.27704 0.50595 0.22001 0.50881 0.26085 0.51006 0.25496 0.50853 0.27766 0.50615 0.21956 0.50921 0.27274 0.50877 0.27975 0.51277 0.28081 0.51219 0.26109 0.50661 0.21701 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.398578 -0.305867 -0.274476 -0.207976 -0.163786 -0.368283 -0.074354 -0.320201 -0.493930 -0.500400 -0.420539 0.381173 -0.454552 -0.351381 0.307574 0.098597 0.346173 -0.701117 -0.719163 -0.711719 -0.507359 0.267450 0.286325 0.242817 0.217294 0.244059 0.243139 0.210848 0.233710 0.221576 0.218102 0.254180 0.411625 0.209022 0.213495 0.274040 0.230347 0.234978 0.213810 0.274288 0.218052 0.211489 0.206423 0.226720 0.276376 0.00000 2.05946207e-01 1.05060539e+00 -3.38906519e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5235 2.6704 -0.0861 2.7226 -103.1431 -149.2692 -123.0563 -0.8333 3.2222 8.8751 22.0131 -24.1130 2.0999 -0.8333 3.2222 8.8751 14.5273 42.8256 45.5631 -21.0443 3.2741 -6.1363 15.1808 -8.0534 14.6070 -10.5508 -3864.8273 -3556.9131 -808.6212 75.0705 61.9845 127.7864 18.2010 44.4907 -37.1208 -1085.2136 -809.4130 -674.3226 25.7722 55.9657 13.6858 0 -995.0868111 7.155E-9 4.207E-5 16.3662242,-17.9274406,1.5612164,-0.6195134,2.395647,6.5984491 C01 [X(C15H24N2O4)] 0.2059462 1.0506054 -0.0338907 @ -0.000034542 -0.000051252 -0.000008507 0.000033051 0.000025812 -0.000103092 0.000025847 -0.000069303 -0.000012658 -0.000151107 -0.000072769 0.000081544 0.000066089 0.000023212 0.000120385 0.000179981 0.000105179 -0.000043556 0.000010503 -0.000036034 -0.000054269 -0.000031084 0.000108281 -0.000069143 -0.000027051 0.000029214 -0.000024726 -0.000062575 -0.000074184 -0.000016354 0.000021605 0.000029324 -0.000006539 0.000007442 -0.000094281 -0.000013359 -0.000002190 0.000022405 -0.000027568 -0.000015915 -0.000001477 0.000050098 0.000023778 -0.000008407 0.000174583 -0.000080898 0.000011914 -0.000086058 0.000010425 0.000009506 -0.000019618 -0.000051083 0.000013250 -0.000023694 0.000052738 0.000018975 0.000015420 0.000014140 -0.000027157 0.000036524 0.000044451 0.000000548 -0.000012608 0.000000293 0.000003442 0.000016995 -0.000038454 -0.000030039 0.000005551 0.000022393 -0.000013033 0.000014778 0.000005218 -0.000000799 -0.000003041 -0.000004096 0.000005152 0.000023120 -0.000014720 0.000011042 0.000015750 -0.000000243 -0.000002444 0.000013090 0.000005922 0.000007618 0.000017036 0.000006573 -0.000007219 0.000005627 -0.000008827 0.000000778 0.000007236 0.000029681 -0.000003354 -0.000005937 0.000012591 0.000007614 0.000007124 -0.000011745 0.000012140 0.000001332 0.000011633 0.000001679 0.000003851 -0.000005421 -0.000011598 0.000015526 -0.000006205 0.000009875 0.000002409 -0.000021610 -0.000001788 -0.000025791 -0.000020860 -0.000001988 -0.000020595 0.000003119 0.000017087 -0.000006456 -0.000004242 -0.000006839 0.000007710 0.000003565 0.000006047 -0.000012165 -0.000009043 0.000024472 -0.000021338 0.000012912 0.000016416 -0.000005168 -0.000002040 -0.000007018 -0.000013448 272.1714999999998 AuxInfo=1/0/N:18,19,20,21,13,11,14,9,10,7,12,8,16,15,17,6,5,3,2,4,1/E:(1,2,3)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:45OO1O1ONNCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s3s6s12;s1;s17;s17;s17;s4;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000180357 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:18,19,20,21,13,11,14,9,10,7,12,8,16,15,17,6,5,3,2,4,1/E:(1,2,3)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:45OO1O1ONNCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s3s6s12;s1;s17;s17;s17;s4;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13023.inp" -scrdir="/scratch/" chk=000180357-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180357 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000365 0.000093 0.086497 0.025752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1877.3584955694 258 600 258 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.1714999999998 AuxInfo=1/0/N:18,19,20,21,13,11,14,9,10,7,12,8,16,15,17,6,5,3,2,4,1/E:(1,2,3)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:45OO1O1ONNCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s3s6s12;s1;s17;s17;s17;s4;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378414 0.000000 4.988689 6.548133 0.000000 3.920654 6.120775 2.867590 0.000000 2.299758 2.333586 4.852366 5.093775 0.000000 2.948638 4.972639 2.343277 1.435100 3.722134 0.000000 3.718101 2.899112 5.676948 6.422920 1.484605 5.005566 0.000000 2.782142 3.721401 3.750977 4.292575 1.482365 2.927629 2.426806 0.000000 4.543883 4.192111 5.850192 6.796698 2.352944 5.422107 1.553888 2.504703 0.000000 4.167749 4.655992 4.650799 5.613887 2.388053 4.325562 2.478496 1.572507 1.562867 0.000000 4.527775 3.658591 5.454622 6.693924 2.514713 5.273980 1.553935 3.162664 2.603951 3.324764 0.000000 3.438748 4.464361 2.462614 3.773583 2.495741 2.406636 3.218663 1.537100 3.515396 2.589049 3.214028 0.000000 5.071930 4.845088 4.438768 6.263020 3.198589 4.900224 2.644988 3.127268 3.081104 3.203378 1.555950 2.584092 0.000000 4.433808 4.903216 2.937721 4.845339 3.101126 3.552238 3.264811 2.555350 3.675536 3.147373 2.624208 1.364501 1.520879 0.000000 1.423547 1.261764 5.437880 5.037901 1.371774 3.830294 2.506420 2.559732 3.595865 3.685098 3.389141 3.372579 4.262561 4.045796 0.000000 3.742829 5.341810 1.271399 2.469451 3.671878 1.384202 4.652499 2.635390 4.932142 3.787015 4.648284 1.515053 3.925054 2.459762 4.197469 0.000000 1.533355 2.908130 6.118339 4.445666 3.728302 3.890106 5.043218 4.306686 5.947703 5.655336 5.833416 4.885222 6.491177 5.847126 2.551777 4.947749 0.000000 2.501523 3.069348 6.475315 4.963703 4.372459 4.454660 5.513047 5.121332 6.691394 6.549992 5.964990 5.369790 6.667840 6.073530 3.110736 5.408686 1.541068 0.000000 2.397441 4.368712 5.905875 3.639516 4.662545 3.569607 6.104603 4.791944 6.790204 6.167857 6.883214 5.230286 7.274691 6.364844 3.754012 4.869796 1.540139 2.549980 0.000000 2.511329 3.024436 7.417534 5.793381 4.227938 5.204736 5.348352 5.007121 6.146745 6.085453 6.394176 5.917541 7.283080 6.868616 3.037680 6.193865 1.541648 2.568098 2.537245 0.000000 4.817281 6.789692 3.063893 1.492572 5.970797 2.413924 7.208019 5.300041 7.758148 6.670002 7.196955 4.446786 6.670324 5.213862 5.838852 3.070164 5.192098 5.290718 4.470207 6.669117 0.000000 3.992591 2.532261 6.682835 7.179592 2.109324 5.798102 1.102893 3.347368 2.225797 3.399896 2.173555 4.233903 3.560971 4.284234 2.618510 5.606611 5.092374 5.490213 6.330349 5.133399 7.960745 0.000000 2.461863 3.996570 3.831524 3.714289 2.118408 2.529471 3.324700 1.100650 3.305079 2.208283 4.213689 2.177009 4.201904 3.439547 2.755031 2.675571 3.860151 4.914829 4.068267 4.547015 4.932909 4.088954 0.000000 4.784918 4.312515 6.719806 7.357987 2.837064 6.040037 2.184517 3.150283 1.103505 2.204381 3.491063 4.404209 4.163963 4.724841 3.847193 5.732660 6.052537 6.928545 6.919510 5.978112 8.430739 2.394491 3.691610 0.000000 5.560452 5.057720 6.270871 7.583517 3.301255 6.199560 2.213871 3.357200 1.104289 2.229259 2.701713 4.057538 2.969468 3.886728 4.559372 5.512845 6.981968 7.629217 7.836939 7.211043 8.461099 2.806777 4.242415 1.783844 0.000000 4.983187 5.543257 4.303325 5.788410 3.229774 4.551184 3.165221 2.210924 2.228293 1.101861 3.570260 2.592807 2.969559 2.872620 4.559978 3.711226 6.501434 7.308352 6.914868 7.070757 6.736796 4.176624 2.882844 3.022307 2.410073 0.000000 4.457840 5.157681 5.184827 5.816842 3.045702 4.674675 3.303392 2.207179 2.209676 1.102774 4.358448 3.392454 4.303405 4.151284 4.167056 4.329395 5.840725 6.936036 6.203451 6.107616 7.033130 4.049338 2.332573 2.348886 2.894715 1.777504 0.000000 5.511697 4.318434 6.442576 7.798010 3.439922 6.376560 2.162934 4.135090 2.946079 3.992475 1.108429 4.253100 2.169084 3.534748 4.267970 5.705185 6.760128 6.847857 7.889319 7.179458 8.285093 2.418147 5.189205 3.705265 2.696896 4.169622 4.975759 0.000000 4.277753 3.226868 5.544684 6.548377 2.715253 5.184628 2.170832 3.579543 3.529112 4.132370 1.106268 3.461841 2.189766 2.899449 3.161694 4.713823 5.413567 5.283026 6.543751 6.066389 6.892556 2.507249 4.527844 4.319264 3.772832 4.449100 5.139605 1.778783 0.000000 5.685915 5.520948 4.798275 6.774825 3.638487 5.427690 2.914356 3.338850 2.768734 2.882656 2.187187 3.021339 1.111767 2.155945 4.879640 4.371525 7.170640 7.520248 7.893187 7.856315 7.312285 3.854728 4.393297 3.844412 2.356434 2.402694 3.914844 2.482654 3.099725 0.000000 5.920427 5.545211 4.891942 6.912242 4.177633 5.618076 3.556341 4.183154 4.085260 4.291670 2.164557 3.429779 1.105829 2.142780 5.102272 4.580811 7.262686 7.246362 8.070320 8.116180 7.112509 4.327267 5.235701 5.147006 3.812168 3.956561 5.386644 2.432529 2.498453 1.762565 0.000000 5.158657 5.749340 2.587099 4.877304 4.118891 3.780752 4.323519 3.522586 4.750057 4.151997 3.493439 2.095460 2.241965 1.098946 4.922314 2.568155 6.472004 6.547752 6.864563 7.630814 4.959448 5.306307 4.272038 5.810793 4.871679 3.726628 5.105877 4.309741 3.596480 2.850520 2.374467 0.000000 1.935047 4.086420 3.280076 2.083229 3.105853 1.034378 4.515104 2.637674 5.063226 4.148285 4.984876 2.587472 4.923853 3.780955 2.961574 2.138334 2.895453 3.597366 2.757896 4.179759 3.092902 5.170307 2.144442 5.561235 5.954056 4.614688 4.461893 6.082119 4.835034 5.497458 5.716851 4.225863 0.000000 3.462340 3.990147 7.358298 5.565246 5.437126 5.283433 6.573320 6.164800 7.736136 7.588009 7.047145 6.421729 7.767284 7.149568 4.144841 6.341724 2.175403 1.105509 2.801387 2.847886 5.801422 6.481547 5.868133 7.908499 8.692584 8.365553 7.908374 7.902500 6.335393 8.625636 8.322455 7.578393 4.462342 0.000000 2.706800 3.574317 5.739700 4.324310 4.456909 3.885879 5.617853 5.006602 6.804448 6.524687 5.838654 4.937917 6.323296 5.571425 3.393607 4.791993 2.187971 1.104948 2.787380 3.522302 4.415583 5.772439 4.858471 7.202993 7.680418 7.146055 7.005924 6.784311 5.109867 7.235769 6.814044 5.886271 3.208951 1.789709 0.000000 2.801960 2.422587 6.896564 5.765857 4.174592 5.047331 5.079851 5.188805 6.394951 6.507306 5.466889 5.493061 6.366578 6.014294 2.873005 5.801026 2.188967 1.100890 3.508391 2.798918 6.078528 4.893233 5.181812 6.616004 7.272372 7.291453 6.982233 6.236543 4.707102 7.245499 6.886942 6.551484 4.178432 1.795016 1.796167 0.000000 2.618807 4.721487 5.908942 3.667034 4.651101 3.603798 6.100202 4.580868 6.541343 5.798594 7.041789 5.212323 7.375369 6.463938 3.955038 4.868452 2.191458 3.510920 1.103952 2.776061 4.782269 6.376534 3.683080 6.577458 7.609416 6.562860 5.651513 8.039401 6.871376 7.853622 8.265606 7.037083 2.842896 3.826327 3.784818 4.354215 0.000000 2.661558 4.782564 5.132515 2.721996 4.802395 2.874221 6.260823 4.731115 6.964234 6.202859 6.835549 4.846079 7.022616 5.947589 4.044835 4.225241 2.206565 2.787150 1.104113 3.512463 3.395921 6.634458 4.057880 7.254035 7.950663 6.805229 6.339625 7.895693 6.462395 7.686525 7.744915 6.292243 2.281723 3.120234 2.569025 3.803408 1.790366 0.000000 3.383952 5.071253 6.879115 4.429809 5.671674 4.569280 7.079445 5.884568 7.808785 7.241883 7.859891 6.315438 8.315395 7.420476 4.651314 5.900860 2.170843 2.828807 1.104526 2.783501 5.095191 7.209273 5.155859 7.876794 8.866920 8.010513 7.240554 8.840522 7.451162 8.964431 9.079678 7.884033 3.820526 2.629741 3.187314 3.830477 1.789427 1.786300 0.000000 2.825628 2.379776 7.806433 6.506988 4.042186 5.736106 4.919328 5.095405 5.840978 6.058468 5.951528 6.049517 7.028851 6.836834 2.811614 6.557607 2.194086 2.796878 3.501991 1.100335 7.322689 4.505628 4.851808 5.629016 6.850989 7.073035 6.177316 6.617334 5.590409 7.614417 7.817279 7.654337 4.704443 3.175254 3.803238 2.576657 3.790297 4.369239 3.793876 0.000000 2.716839 3.499380 7.422504 5.817543 4.204282 5.231266 5.330377 4.798972 5.858283 5.702401 6.553987 5.898471 7.376158 6.956265 3.270403 6.193911 2.188323 3.521697 2.772349 1.104731 6.889700 5.174510 4.201369 5.564130 6.951067 6.720204 5.537892 7.332158 6.408478 7.808616 8.303374 7.783953 4.237754 3.860398 4.354914 3.799066 2.552640 3.791476 3.126589 1.797275 0.000000 3.465642 3.962024 8.226895 6.335434 5.316552 5.947193 6.432743 6.061783 7.249335 7.169171 7.433745 6.901784 8.325370 7.863352 4.089811 7.044543 2.170706 2.850111 2.775083 1.105410 7.121983 6.174602 5.542491 7.053091 8.312661 8.145427 7.154116 8.209681 7.035417 8.933213 9.124468 8.568958 4.955388 2.684840 3.857811 3.192375 3.116267 3.796349 2.563248 1.793507 1.788507 0.000000 4.496115 6.268805 3.624973 2.148308 5.793415 2.679344 7.016891 5.390755 7.775094 6.868209 6.941577 4.565511 6.583829 5.229255 5.468808 3.416199 4.703900 4.519554 4.161132 6.231219 1.106614 7.668311 5.117337 8.443903 8.499651 7.032837 7.322921 8.015373 6.479661 7.358102 6.964984 5.002486 3.077222 4.988087 3.551099 5.280854 4.714430 3.085026 4.713713 6.815494 6.620341 6.632177 0.000000 5.602796 7.677776 3.938902 2.055359 6.935132 3.310105 8.222604 6.234800 8.723289 7.574954 8.276898 5.469024 7.751588 6.282485 6.738786 4.049365 5.783093 5.910209 4.822752 7.209551 1.101453 8.956026 5.748327 9.345099 9.453889 7.646788 7.838314 9.369847 7.974203 8.359796 8.200756 6.010780 3.928384 6.259977 5.079794 6.797245 5.088529 3.748348 5.271203 7.963966 7.399386 7.537000 1.815310 0.000000 5.377437 7.198781 2.403198 2.131868 6.143721 2.701674 7.236369 5.352329 7.719662 6.602445 7.043989 4.249002 6.303259 4.810901 6.218440 2.827248 5.971754 6.035586 5.403928 7.453692 1.101853 8.080452 5.150082 8.495883 8.301327 6.494043 7.051942 8.096163 6.800034 6.904329 6.641233 4.363313 3.575443 6.645757 5.111204 6.705381 5.666258 4.364233 6.110607 8.020504 7.652554 7.999393 1.819351 1.816925 0.000000 C15H24N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:18,19,20,21,13,11,14,9,10,7,12,8,16,15,17,6,5,3,2,4,1/E:(1,2,3)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:45OO1O1ONNCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s3s6s12;s1;s17;s17;s17;s4;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469822 0.2947962 0.1877274 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= 15225 NPrTT= 76758 LenC2= 13810 LenP2D= 43691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.07D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -994.581429568448 -994.324463342211 0.256966226236 -994.868447412403 -0.543984070192 -994.871701398610 -0.003253986206 -995.005542613581 -0.133841214971 -995.084435074688 -0.078892461107 -995.085709247464 -0.001274172776 -995.086618940420 -0.000909692956 -995.086712785397 -0.000093844977 -995.086727015597 -0.000014230201 -995.086752960677 -0.000025945079 -995.086752905759 0.000000054918 -995.086753764093 -0.000000858334 -995.086754335106 -0.000000571013 -995.086754477651 -0.000000142545 -995.086754482014 -0.000000004363 -995.086754482655 -0.000000000642 -995.086754482817 -0.000000000162 -995.086754482787 0.000000000030 -995.086754483 19 9.902735390401e+02 -6.077689825235e+03 2.214971036143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864142. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.94D+02 6.41D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 9.86D+01 2.64D+00. 135 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.31D-01 3.95D-02. 135 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.30D-05 5.89D-04. 76 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.01D-08 9.72D-06. 5 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.20D-12 1.36D-07. 1 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 4.64D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.920 3.781 188.781 6.905 0.306 148.412 362.773 -8.725 322.799 30.331 12.733 262.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5124.900S Fri Oct 6 03:37:15 2017 -18.80587 -18.80019 -18.74063 -18.72407 -14.05244 -14.03402 -10.04205 -9.99522 -9.97894 -9.95514 -9.94709 -9.93333 -9.91726 -9.91384 -9.91266 -9.91027 -9.90944 -9.90683 -9.89306 -9.88682 -9.88677 -0.99705 -0.98869 -0.92210 -0.92018 -0.87915 -0.78726 -0.75357 -0.73479 -0.72087 -0.71216 -0.64328 -0.63006 -0.62817 -0.62739 -0.61798 -0.58433 -0.55177 -0.54228 -0.52295 -0.50203 -0.48553 -0.47966 -0.45499 -0.45260 -0.42986 -0.41818 -0.41242 -0.40845 -0.40325 -0.40058 -0.39383 -0.38823 -0.38575 -0.37758 -0.36924 -0.35662 -0.35608 -0.35557 -0.34602 -0.34539 -0.33944 -0.33213 -0.32770 -0.32476 -0.32273 -0.31417 -0.31317 -0.30934 -0.30691 -0.29989 -0.29517 -0.28334 -0.25131 -0.23980 -0.23110 -0.22153 -0.21111 -0.20124 -0.18875 -0.06459 -0.00943 0.00463 0.02489 0.03681 0.06020 0.07024 0.08405 0.08829 0.09180 0.09730 0.10707 0.10807 0.11426 0.11577 0.11776 0.12052 0.12457 0.12598 0.13071 0.13548 0.14597 0.14850 0.15485 0.15809 0.16269 0.16621 0.16845 0.17253 0.17572 0.18113 0.18357 0.18404 0.19664 0.19858 0.20171 0.20619 0.20975 0.21573 0.23298 0.23595 0.23914 0.24330 0.25100 0.25795 0.26420 0.26799 0.27066 0.27732 0.27920 0.28239 0.28821 0.29252 0.29849 0.30701 0.31062 0.32009 0.32362 0.32468 0.32845 0.33550 0.35072 0.36129 0.36410 0.37064 0.37448 0.37806 0.37960 0.38748 0.39558 0.40507 0.41010 0.41696 0.42574 0.43298 0.43981 0.45114 0.45550 0.46990 0.48207 0.48560 0.49305 0.49681 0.51540 0.52315 0.53239 0.53746 0.55601 0.56765 0.57560 0.58665 0.61210 0.61724 0.64704 0.66583 0.66840 0.68117 0.71561 0.73796 0.75757 0.76215 0.79127 0.80503 0.82254 0.83447 0.84856 0.85653 0.86454 0.87419 0.88286 0.90730 0.91847 0.93785 0.94340 0.95467 0.95968 0.96297 0.97876 0.98332 0.99879 1.01065 1.01817 1.03009 1.04368 1.04980 1.06889 1.08393 1.08943 1.09614 1.10335 1.12159 1.12347 1.12493 1.14934 1.15321 1.16596 1.17952 1.18481 1.20533 1.20935 1.22284 1.23731 1.24435 1.25068 1.27283 1.30126 1.32437 1.36588 1.40117 1.44244 1.47363 1.50043 1.59183 1.66297 1.71332 1.72630 1.81185 22.35477 22.39752 22.48433 22.51171 22.51998 22.57076 22.58719 22.61995 22.62754 22.63093 22.64570 22.65201 22.66530 22.69144 22.73420 31.47140 31.52559 41.48742 41.55449 41.57080 41.57601 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.398495 -0.305722 -0.274433 -0.207946 -0.164091 -0.368253 -0.074166 -0.319460 -0.493930 -0.500589 -0.420561 0.381077 -0.454259 -0.351563 0.307249 0.098465 0.346175 -0.701183 -0.719216 -0.711773 -0.507421 0.267507 0.286246 0.242799 0.217238 0.244019 0.243123 0.210818 0.233652 0.221507 0.218044 0.254167 0.411612 0.209070 0.213504 0.274074 0.230365 0.234976 0.213839 0.274342 0.218097 0.211523 0.206442 0.226745 0.276385 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 O O O O N N C C C C C C C C C C C C C C C -0.398495 -0.305722 -0.274433 -0.207946 -0.164091 0.043359 0.193341 -0.033214 -0.033893 -0.013448 0.023909 0.381077 -0.014708 -0.097396 0.307249 0.098465 0.346175 -0.004535 -0.040035 -0.007811 0.202151 0.00000 -1.06251060e-01 -1.06357762e+00 -6.79186833e-02 2.26920079e+02 3.78149638e+00 1.88781499e+02 6.90518661e+00 3.06439102e-01 1.48412335e+02 -16.1872 -8.3600 -0.0009 -0.0006 -0.0003 11.1033 25.5302 34.6221 55.6638 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 24.1105 34.5469 55.5876 65.0520 76.4757 86.3849 120.2936 124.8166 143.9698 150.7001 164.5230 192.4926 193.8777 207.4134 232.6241 237.8360 246.2982 261.8226 263.1790 282.2975 295.5984 312.6881 337.0290 342.0546 357.0395 388.5905 402.7917 431.7924 436.5196 450.6071 476.0152 505.7167 549.9157 603.3850 665.2754 689.4638 695.6492 715.1016 730.8701 736.4136 753.8996 758.1023 809.2838 827.4678 835.5166 841.4239 851.0623 882.0252 895.2604 915.6245 919.2542 926.1764 950.5507 953.4483 975.2681 987.5692 1006.8844 1027.2218 1031.2800 1033.5472 1044.1781 1074.3978 1094.0012 1104.0711 1123.5132 1143.0170 1158.5238 1162.4565 1170.5995 1198.0944 1212.3647 1237.1454 1244.6457 1250.8827 1255.9124 1266.9758 1278.5988 1298.7074 1305.5420 1313.9286 1323.2780 1348.4485 1351.9617 1365.0390 1376.0720 1379.8996 1387.8236 1402.3539 1404.1061 1435.6914 1447.6680 1457.3934 1458.7925 1465.6486 1467.7749 1469.6985 1471.2235 1481.6186 1486.0214 1489.1272 1497.8626 1506.6517 1589.9673 1637.1355 1655.8978 2953.7860 2976.0173 2984.2584 2988.0000 2989.4582 2994.5781 3013.9514 3031.8039 3032.3130 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