Gaussian 09 GINC-KIMIK2155 CBGUSER 000153108 EM64L-G09RevD.01 1-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 300.2261999999998 0 1 AuxInfo=1/0/N:15,13,24,22,21,18,17,20,14,16,9,7,23,19,10,8,11,12,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1NNCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s9s10;s3s8;s7;s8;s9;s4s11;s10;s12;s1s14;s4s17;s18s19;s4;s1s2;s23;s5;s3;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1695.inp" -scrdir="/scratch/" chk=000153108.chk nprocshared=12 mem=21GB #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 000153108 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 21 22 22 22 23 24 24 24 19 23 23 5 12 26 16 20 22 6 7 25 8 9 10 13 12 14 11 15 11 17 16 18 27 28 29 19 30 31 32 33 34 20 35 21 36 21 37 38 39 40 41 24 42 43 44 1.3627 1.4039 1.2238 1.4613 1.4041 1.0115 1.3971 1.3911 1.4592 1.5261 1.5175 1.1007 1.4656 1.3462 1.3581 1.5103 1.4036 1.3851 1.4752 1.5046 1.5009 1.4685 1.3544 1.3862 1.0913 1.096 1.0947 1.3979 1.0843 1.0907 1.0947 1.0962 1.0846 1.343 1.0816 1.3953 1.0851 1.4024 1.0841 1.0871 1.0951 1.0958 1.0958 1.4999 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 12 16 16 20 3 3 3 6 6 7 5 5 8 5 5 10 6 6 12 6 6 11 7 7 11 9 9 10 3 3 8 7 7 7 27 27 28 8 8 19 9 9 9 31 31 32 4 4 11 10 10 20 12 12 21 1 1 14 4 4 17 18 18 19 4 4 4 39 39 40 1 1 2 23 23 23 42 42 43 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 23 12 26 26 20 22 22 6 7 25 7 25 25 8 9 9 10 13 13 12 14 14 11 15 15 11 17 17 10 16 16 8 18 18 27 28 29 28 29 29 19 30 30 31 32 33 32 33 33 11 34 34 20 35 35 21 36 36 14 21 21 17 37 37 19 38 38 39 40 41 40 41 41 2 24 24 42 43 44 43 44 44 114.058 105.2086 122.7254 120.2951 117.9332 120.8741 120.8492 103.7166 113.5999 108.1084 115.0518 108.4282 107.6592 104.5707 123.0841 131.6515 119.8891 114.5137 125.3106 105.8828 133.5111 120.6018 116.3218 125.2382 118.0134 118.584 123.0428 118.3461 121.5932 122.5279 115.7143 112.7253 126.0777 121.0965 114.0829 110.0677 110.1708 106.096 107.8043 108.399 118.475 121.7177 119.804 113.1524 110.4259 111.1654 108.2548 104.9916 108.6125 124.9695 112.27 122.7285 118.3092 121.8596 119.8261 118.3961 121.2221 120.3744 119.6684 119.5657 120.7656 123.6794 114.7039 121.6126 120.5275 119.423 120.0477 110.1358 111.2045 111.3127 108.4811 108.4319 107.1587 125.816 109.9706 124.2134 109.7333 109.3824 109.7296 108.6305 110.6619 108.6737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 12 12 12 26 26 26 5 5 26 26 20 20 22 22 16 16 22 22 16 16 16 20 20 20 3 3 7 7 25 25 3 3 6 6 25 25 5 5 9 9 5 5 8 8 5 5 13 13 5 5 5 10 10 10 6 6 14 14 6 6 12 12 6 6 15 15 6 6 6 11 11 11 7 7 17 17 7 7 11 11 9 9 10 10 3 3 8 8 8 8 30 30 10 10 35 35 12 12 36 36 1 1 14 14 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 19 19 23 23 5 5 5 5 5 5 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 14 21 2 24 6 7 25 6 7 25 8 18 8 18 11 34 11 34 17 37 17 37 39 40 41 39 40 41 8 9 8 9 8 9 10 13 10 13 10 13 12 14 12 14 11 15 11 15 11 17 11 17 27 28 29 27 28 29 3 18 3 18 19 30 19 30 10 16 10 16 31 32 33 31 32 33 9 16 9 16 20 35 20 35 4 34 4 34 21 36 21 36 1 21 1 21 4 37 4 37 19 38 19 38 18 38 18 38 42 43 44 42 43 44 -89.8184 89.9964 -0.098 179.9994 26.5898 152.2012 -88.3819 169.3485 -65.0401 54.3768 -17.1267 166.5092 -160.9954 22.6404 -5.6321 172.3499 -178.9586 -0.9766 5.9161 -173.3656 179.2443 -0.0374 84.9755 -35.3158 -154.7244 -88.1559 151.5528 32.1441 -27.047 144.4096 -151.7261 19.7305 87.6968 -100.8466 -140.1416 45.6838 -20.8117 165.0137 100.1859 -73.9887 17.1799 -162.04 -153.2308 27.5493 -1.0003 -173.3247 167.9053 -4.419 3.9384 -174.1328 177.4404 -0.6307 161.8316 42.715 -76.7694 -11.9778 -131.0945 109.4212 -0.5559 176.0126 178.7867 -4.6447 -177.9443 2.7112 2.9274 -176.417 -17.7563 167.109 155.1456 -19.9891 16.0495 -105.47 133.9056 -156.1569 82.3235 -38.3008 16.4404 -168.1119 -165.3968 10.0509 168.0884 -11.0846 -9.987 170.84 173.054 -4.726 -2.3469 179.8731 179.4227 -1.561 3.3395 -177.6442 179.7082 -0.1043 -0.9345 179.2531 1.9436 -178.8226 -178.866 0.3678 -0.4957 179.0145 -179.5206 -0.0104 179.0662 -0.4409 -1.1211 179.3717 -60.61 -179.6869 61.1857 119.4855 0.4086 -118.7188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 253 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14215 LenP2D= 44622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.96D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00270 0.00583 0.00733 0.00873 0.00908 0.01057 0.01159 0.01208 0.01389 0.01450 0.01572 0.01680 0.01727 0.01772 0.01853 0.01929 0.01964 0.02014 0.02105 0.02110 0.02125 0.02156 0.02171 0.02205 0.02219 0.02323 0.02346 0.02404 0.02442 0.04355 0.04730 0.05478 0.06826 0.07044 0.07146 0.07182 0.07266 0.07308 0.07451 0.07546 0.07642 0.11967 0.15326 0.15832 0.15878 0.15923 0.15955 0.15987 0.15997 0.15999 0.16000 0.16003 0.16004 0.16008 0.16010 0.16042 0.16045 0.16097 0.16234 0.16519 0.16596 0.20773 0.21746 0.22401 0.23039 0.23355 0.23734 0.24128 0.24280 0.24387 0.24634 0.24714 0.24775 0.24967 0.25667 0.25869 0.27142 0.29654 0.30788 0.31059 0.31472 0.31975 0.32610 0.32940 0.33642 0.34102 0.34127 0.34145 0.34157 0.34234 0.34265 0.34389 0.34419 0.34483 0.34524 0.34641 0.34790 0.35004 0.35147 0.35279 0.35391 0.35489 0.35634 0.35819 0.36252 0.37093 0.38326 0.39809 0.41024 0.42362 0.43262 0.44274 0.44919 0.45661 0.45700 0.45917 0.46047 0.47384 0.48697 0.51276 0.52716 0.56362 0.57054 0.71560 0.92686 RFO step: Lambda=-2.45234743D-07. 1 2 3 0.00146059 0.00000178 0.00000000 0.00000181 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.71805 2.64875 2.36562 2.83221 2.64108 1.92757 2.64279 2.64878 2.77930 2.89716 2.86380 2.12586 2.77679 2.61139 2.61338 2.85758 2.72070 2.67468 2.77608 2.87374 2.82513 2.77164 2.62478 2.67077 2.08213 2.10162 2.09475 2.67575 2.05537 2.08675 2.09274 2.08301 2.06373 2.59550 2.06460 2.66675 2.06917 2.67310 2.06581 2.06784 2.09461 2.08499 2.08421 2.86348 2.08500 2.07777 2.08678 2.19212 1.90159 2.09433 2.11602 2.06736 2.09909 2.10671 1.78459 2.03421 1.85830 1.98770 1.89486 1.89540 1.85762 2.12802 2.29331 2.06077 2.02222 2.19185 1.87121 2.31736 2.09444 2.05952 2.11413 2.10619 2.12077 2.16625 1.99613 2.07919 2.11911 2.08222 1.92438 2.24413 2.11439 1.97578 1.94232 1.93588 1.86966 1.87133 1.86340 2.05958 2.13167 2.09141 1.92821 1.95826 1.95795 1.86612 1.86524 1.88323 2.15250 2.00482 2.12585 2.13644 2.09498 2.05109 2.06740 2.11730 2.09848 2.18659 1.96737 2.12913 2.12051 2.02375 2.13892 2.10122 2.11142 2.07048 1.95309 1.91903 1.91558 1.89551 1.89514 1.88398 2.18578 1.90151 2.19589 1.92664 1.91048 1.92048 1.91982 1.87362 1.91254 -0.05008 3.10585 0.01628 -3.12109 0.36714 2.54652 -1.61953 2.91951 -1.18429 0.93285 -0.23081 2.93644 -2.77452 0.39273 -0.08224 3.06472 -3.07321 0.07374 0.08155 -3.06523 3.07184 -0.07494 1.44574 -0.66232 -2.73221 -1.54181 2.63333 0.56343 -0.36920 2.68408 -2.57903 0.47425 1.59034 -1.63957 -2.55788 0.71441 -0.48563 2.78666 1.62789 -1.38301 0.25026 -2.91182 -2.79138 0.32973 -0.11399 3.11479 2.91459 -0.13982 0.16457 -2.96764 -3.12172 0.02925 3.01465 0.90771 -1.16412 0.01493 -2.09201 2.11935 -0.01779 3.10037 3.14116 -0.02387 -3.10181 0.07483 0.01719 -3.08936 -0.24050 2.98020 2.81432 -0.24817 0.69044 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0.00064 0.00066 0.00023 0.00004 -0.00001 -0.00021 -0.00029 -0.00016 0.00003 0.00016 -0.00008 -0.00019 0.00015 0.00004 -0.00098 -0.00103 -0.00101 -0.00121 -0.00126 -0.00124 -0.00002 0.00008 -0.00019 -0.00009 -0.00003 0.00007 0.00015 0.00025 0.00011 -0.00004 0.00001 -0.00014 0.00005 0.00006 0.00028 0.00030 -0.00052 0.00008 -0.00065 -0.00005 -0.00012 0.00003 -0.00021 -0.00006 -0.00017 0.00008 -0.00019 0.00006 0.00052 0.00027 -0.00001 -0.00025 -0.00110 -0.00103 -0.00128 -0.00145 -0.00138 -0.00163 -0.00024 0.00055 -0.00016 0.00013 -0.00006 0.00003 0.00002 0.00003 0.00006 -0.00005 -0.00009 0.00005 -0.00002 0.00003 0.00000 -0.00005 0.00021 -0.00005 0.00000 -0.00002 -0.00011 0.00001 0.00002 -0.00007 -0.00003 0.00005 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00004 -0.00002 0.00001 0.00002 0.00009 0.00000 -0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00014 0.00003 -0.00004 0.00000 -0.00053 -0.00006 -0.00025 -0.00011 -0.00007 -0.00004 -0.00008 -0.00004 0.00002 -0.00014 0.00011 0.00004 -0.00001 0.00003 0.00004 -0.00009 -0.00001 -0.00008 0.00005 -0.00008 0.00012 -0.00003 0.00000 0.00004 -0.00003 0.00007 0.00006 -0.00013 0.00000 -0.00015 0.00016 0.00001 0.00005 -0.00006 0.00009 0.00000 0.00005 -0.00003 -0.00004 -0.00008 0.00009 -0.00028 0.00018 -0.00007 0.00006 -0.00015 0.00008 0.00004 0.00005 -0.00005 0.00009 -0.00005 0.00009 0.00008 -0.00017 0.00001 0.00005 -0.00006 -0.00034 0.00041 -0.00008 0.00001 0.00002 -0.00002 0.00007 -0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00003 0.00003 0.00003 -0.00022 -0.00023 0.00045 -0.00023 0.00030 -0.00005 0.00000 -0.00019 0.00016 -0.00166 -0.00167 -0.00047 -0.00076 0.00032 0.00044 0.00034 -0.00035 -0.00022 -0.00033 -0.00022 -0.00010 0.00051 0.00063 -0.00024 0.00013 0.00120 0.00158 0.00023 0.00003 -0.00122 -0.00141 -0.00006 -0.00005 -0.00004 0.00141 0.00142 0.00143 -0.00031 -0.00052 -0.00037 -0.00058 -0.00047 -0.00068 0.00028 0.00061 0.00033 0.00066 0.00046 0.00079 0.00019 0.00051 0.00041 0.00074 0.00045 0.00026 0.00019 0.00000 0.00002 0.00010 -0.00036 -0.00028 0.00054 0.00052 0.00058 0.00090 0.00088 0.00095 0.00003 -0.00007 -0.00025 -0.00035 -0.00015 0.00022 0.00021 0.00058 -0.00005 -0.00012 0.00015 0.00008 -0.00225 -0.00234 -0.00234 -0.00245 -0.00254 -0.00254 -0.00019 -0.00013 -0.00026 -0.00021 0.00013 0.00016 0.00021 0.00023 0.00030 -0.00010 0.00023 -0.00017 0.00015 0.00013 0.00027 0.00026 -0.00002 -0.00001 -0.00038 -0.00037 -0.00022 -0.00001 -0.00024 -0.00003 -0.00007 0.00008 -0.00005 0.00009 -0.00006 -0.00021 -0.00007 -0.00021 -0.00184 -0.00189 -0.00225 -0.00214 -0.00218 -0.00254 2.71781 2.64930 2.36545 2.83234 2.64102 1.92759 2.64281 2.64881 2.77936 2.89711 2.86371 2.12592 2.77676 2.61142 2.61338 2.85754 2.72091 2.67463 2.77608 2.87372 2.82502 2.77165 2.62480 2.67069 2.08210 2.10167 2.09476 2.67576 2.05539 2.08672 2.09278 2.08304 2.06370 2.59551 2.06462 2.66683 2.06917 2.67301 2.06579 2.06784 2.09461 2.08498 2.08422 2.86334 2.08503 2.07773 2.08677 2.19159 1.90152 2.09408 2.11592 2.06729 2.09904 2.10663 1.78455 2.03423 1.85816 1.98781 1.89491 1.89540 1.85765 2.12807 2.29322 2.06076 2.02214 2.19189 1.87113 2.31748 2.09441 2.05952 2.11417 2.10616 2.12084 2.16632 1.99600 2.07918 2.11895 2.08237 1.92439 2.24418 2.11433 1.97587 1.94232 1.93594 1.86963 1.87129 1.86332 2.05966 2.13138 2.09160 1.92814 1.95832 1.95780 1.86619 1.86528 1.88328 2.15245 2.00492 2.12580 2.13653 2.09506 2.05093 2.06741 2.11735 2.09843 2.18625 1.96778 2.12906 2.12051 2.02376 2.13889 2.10129 2.11136 2.07046 1.95307 1.91898 1.91557 1.89554 1.89517 1.88401 2.18556 1.90128 2.19634 1.92641 1.91078 1.92042 1.91982 1.87343 1.91270 -0.05174 3.10418 0.01581 -3.12185 0.36746 2.54696 -1.61919 2.91917 -1.18451 0.93252 -0.23103 2.93634 -2.77401 0.39336 -0.08248 3.06485 -3.07201 0.07532 0.08178 -3.06519 3.07062 -0.07635 1.44567 -0.66236 -2.73226 -1.54039 2.63475 0.56486 -0.36951 2.68356 -2.57940 0.47367 1.58987 -1.64025 -2.55760 0.71502 -0.48530 2.78732 1.62834 -1.38222 0.25044 -2.91131 -2.79097 0.33047 -0.11354 3.11505 2.91478 -0.13982 0.16459 -2.96754 -3.12208 0.02897 3.01518 0.90823 -1.16353 0.01583 -2.09113 2.12030 -0.01776 3.10029 3.14091 -0.02422 -3.10196 0.07505 0.01740 -3.08878 -0.24055 2.98008 2.81446 -0.24809 0.68819 -1.39245 2.76733 -2.36409 1.83846 -0.28495 0.21779 -3.00116 -2.93240 0.13184 2.99723 -0.10380 -0.13551 3.04665 3.03354 -0.11418 -0.02887 3.10659 3.12779 -0.01646 0.01445 -3.12980 -3.12786 -0.00185 -0.02084 3.10516 0.03180 -3.10406 3.13380 -0.00206 0.00131 3.13032 -3.13766 -0.00865 3.12007 -0.00923 -0.00772 -3.13702 -0.95963 -3.07531 1.10479 2.18592 0.07024 -2.03284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000026 0.008473 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.467642e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 21 22 22 22 23 24 24 24 19 23 23 5 12 26 16 20 22 6 7 25 8 9 10 13 12 14 11 15 11 17 16 18 27 28 29 19 30 31 32 33 34 20 35 21 36 21 37 38 39 40 41 24 42 43 44 1.4383 1.4017 1.2518 1.4987 1.3976 1.02 1.3985 1.4017 1.4707 1.5331 1.5155 1.125 1.4694 1.3819 1.3829 1.5122 1.4397 1.4154 1.469 1.5207 1.495 1.4667 1.389 1.4133 1.1018 1.1121 1.1085 1.4159 1.0877 1.1043 1.1074 1.1023 1.0921 1.3735 1.0925 1.4112 1.095 1.4145 1.0932 1.0943 1.1084 1.1033 1.1029 1.5153 1.1033 1.0995 1.1043 -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 = 0.0|-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 19 5 5 12 16 16 20 3 3 3 6 6 7 5 5 8 5 5 10 6 6 12 6 6 11 7 7 11 9 9 10 3 3 8 7 7 7 27 27 28 8 8 19 9 9 9 31 31 32 4 4 11 10 10 20 12 12 21 1 1 14 4 4 17 18 18 19 4 4 4 39 39 40 1 1 2 23 23 23 42 42 43 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 23 12 26 26 20 22 22 6 7 25 7 25 25 8 9 9 10 13 13 12 14 14 11 15 15 11 17 17 10 16 16 8 18 18 27 28 29 28 29 29 19 30 30 31 32 33 32 33 33 11 34 34 20 35 35 21 36 36 14 21 21 17 37 37 19 38 38 39 40 41 40 41 41 2 24 24 42 43 44 43 44 44 125.5993 108.9528 119.996 121.2391 118.4508 120.2689 120.7056 102.2493 116.5518 106.4727 113.8867 108.5676 108.5986 106.4336 121.9268 131.3968 118.0734 115.8646 125.5835 107.2126 132.7749 120.0027 118.0019 121.131 120.6757 121.5112 124.1172 114.3696 119.1286 121.416 119.3022 110.2591 128.5793 121.1454 113.2039 111.2867 110.9179 107.1238 107.2192 106.7649 118.005 122.1355 119.8292 110.4782 112.2001 112.1821 106.9206 106.8703 107.9014 123.3291 114.868 121.8022 122.4089 120.0333 117.519 118.4533 121.3122 120.2343 125.2824 112.722 121.9903 121.4962 115.9522 122.5509 120.3909 120.9754 118.6298 111.9035 109.9523 109.7548 108.6047 108.5838 107.9443 125.2357 108.9485 125.8153 110.3883 109.4622 110.0353 109.9974 107.3505 109.5803 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 23 23 19 19 12 12 12 26 26 26 5 5 26 26 20 20 22 22 16 16 22 22 16 16 16 20 20 20 3 3 7 7 25 25 3 3 6 6 25 25 5 5 9 9 5 5 8 8 5 5 13 13 5 5 5 10 10 10 6 6 14 14 6 6 12 12 6 6 15 15 6 6 6 11 11 11 7 7 17 17 7 7 11 11 9 9 10 10 3 3 8 8 8 8 30 30 10 10 35 35 12 12 36 36 1 1 14 14 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 19 19 23 23 5 5 5 5 5 5 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 14 21 2 24 6 7 25 6 7 25 8 18 8 18 11 34 11 34 17 37 17 37 39 40 41 39 40 41 8 9 8 9 8 9 10 13 10 13 10 13 12 14 12 14 11 15 11 15 11 17 11 17 27 28 29 27 28 29 3 18 3 18 19 30 19 30 10 16 10 16 31 32 33 31 32 33 9 16 9 16 20 35 20 35 4 34 4 34 21 36 21 36 1 21 1 21 4 37 4 37 19 38 19 38 18 38 18 38 42 43 44 42 43 -2.8695 177.9523 0.9328 -178.8254 21.0354 145.905 -92.7921 167.2757 -67.8547 53.4481 -13.2243 168.2458 -158.9681 22.5019 -4.7119 175.5953 -176.082 4.2253 4.6726 -175.6245 176.0036 -4.2935 82.8345 -37.9479 -156.5442 -88.339 150.8786 32.2822 -21.1537 153.7863 -147.7675 27.1726 91.1197 -93.9403 -146.5558 40.9328 -27.8246 159.664 93.271 -79.2404 14.3386 -166.8348 -159.9343 18.8922 -6.5314 178.4642 166.9935 -8.0109 9.4294 -170.0334 -178.8615 1.6757 172.7266 52.0077 -66.699 0.8554 -119.8635 121.4298 -1.0194 177.6379 179.9752 -1.3675 -177.7207 4.2873 0.985 -177.007 -13.7796 170.7527 161.2485 -14.2191 39.5592 -79.6472 158.6902 -135.3121 105.4816 -16.181 12.4893 -171.946 -167.9989 7.5658 171.7211 -5.956 -7.7762 174.5467 173.7921 -6.5359 -1.6678 178.0042 179.2007 -0.9506 0.8121 -179.3392 -179.2121 -0.1058 -1.1721 177.9342 1.8346 -177.8485 179.567 -0.1161 0.0791 179.3494 -179.7713 -0.501 178.7703 -0.517 -0.4388 -179.726 -54.8769 -176.0938 63.4288 125.3667 4.1498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:15,13,24,22,21,18,17,20,14,16,9,7,23,19,10,8,11,12,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1NNCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s9s10;s3s8;s7;s8;s9;s4s11;s10;s12;s1s14;s4s17;s18s19;s4;s1s2;s23;s5;s3;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340823 0.000000 5.525108 5.985650 0.000000 9.451980 9.422545 6.325213 0.000000 5.956233 6.515546 1.461276 5.054379 0.000000 4.994383 5.459525 2.349896 4.836337 1.526134 0.000000 7.342592 7.629547 2.492717 4.159966 1.517494 2.567713 0.000000 3.638105 4.287686 2.337526 6.259499 2.366940 1.465585 3.711468 0.000000 5.682748 5.896520 3.562419 3.791790 2.526733 1.346219 2.945101 2.565686 0.000000 7.846456 7.975034 3.650298 2.814443 2.490241 2.884948 1.358119 4.270742 2.597865 0.000000 7.137134 7.267191 4.087852 2.440325 2.833856 2.397892 2.459192 3.824444 1.475243 1.500878 0.000000 4.129349 4.734578 1.404068 6.951199 2.276667 2.289945 3.611420 1.403567 3.576424 4.541880 4.547585 0.000000 8.329627 8.625711 2.925513 5.193294 2.546686 3.905938 1.510293 4.801784 4.444425 2.548852 3.898573 4.297017 0.000000 2.386858 3.315169 3.635072 7.138841 3.724383 2.619449 5.059307 1.385060 3.348280 5.482885 4.779505 2.422328 6.186321 0.000000 5.414143 5.387671 4.775188 4.310709 3.943831 2.532528 4.413120 3.192453 1.504646 3.910391 2.554487 4.447650 5.904787 3.388271 0.000000 8.092472 8.135437 5.441830 1.397064 4.165547 3.645394 3.641138 5.019554 2.481839 2.418894 1.354405 5.860943 4.956503 5.802959 2.947352 0.000000 9.283533 9.278829 4.918054 2.410607 3.868606 4.345357 2.485167 5.724690 3.901209 1.468527 2.549938 5.928182 3.031850 6.926748 5.027130 2.795391 0.000000 3.666836 4.327004 2.487023 8.312618 3.618754 3.617716 4.905702 2.429265 4.858336 5.892556 5.906564 1.386204 5.383952 2.826255 5.529826 7.204817 7.245891 0.000000 1.362717 2.687411 4.162995 8.476417 4.656819 3.823304 6.049830 2.391424 4.689008 6.647272 6.087943 2.766852 6.984270 1.397937 4.718188 7.161230 8.089463 2.429212 0.000000 9.924915 9.866168 6.052123 1.391107 4.887804 5.063576 3.664422 6.497827 4.294907 2.414732 2.829822 6.921288 4.356139 7.566184 5.130488 2.389094 1.343031 8.269901 8.824202 0.000000 2.389448 3.318451 3.722142 8.990771 4.617499 4.209035 5.987403 2.775672 5.304068 6.818779 6.560081 2.389114 6.647252 2.434425 5.632108 7.766690 8.226271 1.395250 1.402354 9.131207 0.000000 10.489233 10.399581 7.751664 1.459155 6.466359 6.119785 5.617318 7.503174 4.958415 4.273588 3.757460 8.302487 6.618889 8.250306 5.153170 2.484569 3.733128 9.653298 9.615998 2.479121 10.242560 0.000000 1.403887 1.223820 6.243042 9.820658 6.715630 5.647541 7.975384 4.372413 6.158420 8.369472 7.602579 4.886236 8.995046 3.163848 5.657720 8.476189 9.745323 4.406253 2.321140 10.327294 3.167330 10.790471 0.000000 2.378848 2.410736 7.692663 11.028295 8.116444 6.997828 9.400449 5.753206 7.422194 9.746137 8.882718 6.317204 10.452086 4.454956 6.762372 9.662513 11.121863 5.781059 3.626730 11.632253 4.457346 11.905682 1.499894 0.000000 6.191465 7.102446 2.084890 5.431624 1.100717 2.145393 2.127856 2.830823 3.100438 3.052056 3.359031 2.750751 2.886864 4.048340 4.487837 4.578605 4.338974 3.970937 4.941791 5.299484 4.915198 6.796586 7.129024 8.455732 0.000000 6.165821 6.691746 1.011532 6.993844 2.180989 3.319491 2.915607 3.257550 4.515507 4.218162 4.889999 2.104166 2.820014 4.478903 5.774672 6.230156 5.334316 2.769161 4.815336 6.562823 4.130051 8.443234 6.926853 8.361048 2.511021 0.000000 9.357297 9.593259 4.008210 4.999392 3.492373 4.751285 2.194797 5.782114 5.068502 2.751660 4.232886 5.366800 1.091330 7.159743 6.500380 5.062486 2.670143 6.470698 8.022098 3.945859 7.726862 6.343871 9.996123 11.451469 3.756336 3.893085 0.000000 8.341397 8.904711 2.961207 5.911419 2.684698 4.188325 2.148966 4.932876 4.915576 3.305140 4.518653 4.306568 1.095970 6.289230 6.410912 5.608759 3.883323 5.297235 6.998689 5.147325 6.581354 7.322105 9.147513 10.573164 2.629261 2.618434 1.747959 0.000000 8.260239 8.355410 2.813202 5.858702 2.941117 4.220138 2.149335 4.893422 4.855604 3.191444 4.472863 4.181379 1.094730 6.258014 6.233108 5.582437 3.657640 5.096676 6.905081 4.996730 6.413427 7.285194 8.823561 10.309765 3.495998 2.567390 1.766364 1.776786 0.000000 2.622727 3.504178 4.498373 6.967047 4.302371 2.967841 5.531680 2.161726 3.291813 5.721377 4.760216 3.414831 6.801589 1.084257 2.921310 5.581526 7.125538 3.910253 2.153271 7.585051 3.413089 7.937522 3.254691 4.333523 4.574355 5.397339 7.703102 6.952878 6.976194 0.000000 4.482076 4.323173 4.762611 5.355346 4.230987 2.727760 4.941892 2.853298 2.178113 4.667808 3.462553 4.145250 6.372967 2.691259 1.090726 4.006529 5.870602 5.020080 3.902810 6.096095 4.911118 6.207177 4.606380 5.708163 4.817285 5.772426 7.085736 6.836662 6.563352 2.169637 0.000000 5.708663 5.960881 5.496243 4.452891 4.530170 3.155496 5.035400 3.798715 2.147588 4.464108 3.007668 5.132182 6.543491 3.815947 1.094736 3.104327 5.520012 6.202046 5.159939 5.459063 6.203601 5.102620 6.047962 6.996971 4.852352 6.474828 7.093579 6.953314 7.001354 3.121501 1.770930 0.000000 6.204524 5.810135 5.391521 3.983074 4.585717 3.313648 4.761440 4.048961 2.157941 4.040452 2.716059 5.188430 6.215068 4.288940 1.096209 2.777338 4.918318 6.260302 5.543222 4.851563 6.403689 4.679796 6.250326 7.333228 5.254084 6.374667 6.694678 6.869484 6.482266 3.854176 1.734918 1.779370 0.000000 7.998969 8.028312 6.114246 2.067976 4.866298 4.056579 4.578305 5.290655 2.755456 3.441945 2.144552 6.321029 5.961490 5.836557 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2.647421 11.394783 12.889337 6.301136 7.645007 4.498245 5.807787 5.902786 8.646177 7.036197 6.858170 5.823187 4.218467 2.466918 9.988027 0.000000 2.521185 4.794829 4.698589 10.191092 5.767580 5.364963 7.089350 3.923953 6.481872 7.960683 7.757926 3.430176 7.664275 3.449955 6.649983 8.962043 9.368109 2.185936 2.163710 10.339137 1.094253 11.427194 3.919542 4.575820 6.086639 5.005473 8.719813 7.747444 7.216056 4.330291 5.931421 6.790520 7.630835 9.122151 9.786767 2.525737 11.384670 0.000000 10.788230 9.640785 8.334588 2.146616 7.066792 6.588317 6.231089 7.877789 5.327854 4.856687 4.243943 8.792424 7.229692 8.496364 5.390669 2.985029 4.253612 10.117607 9.856001 3.032824 10.588351 1.108420 10.640882 12.035107 7.506343 9.072529 6.919725 7.995774 7.869789 8.111190 6.173832 5.910150 4.524646 2.993874 5.054756 10.877899 3.094472 11.648304 0.000000 10.480991 9.210416 8.225837 2.118463 6.821918 6.301090 6.204300 7.609934 5.021214 4.864389 4.028581 8.625596 7.332588 8.172187 5.044970 2.659403 4.512512 9.977726 9.582667 3.358662 10.396430 1.103329 10.267578 11.667362 7.014662 8.964394 7.155367 7.902791 8.125959 7.698265 6.018970 5.247017 4.317792 2.386489 5.437899 10.793453 3.630931 11.473589 1.796181 0.000000 11.600248 10.571711 8.551327 2.115665 7.168071 6.984577 6.209435 8.396886 5.847676 4.862642 4.550795 9.198035 7.035300 9.178206 6.222659 3.366194 3.996467 10.589931 10.565092 2.639028 11.203087 1.102917 11.546787 12.993018 7.391239 9.160151 6.597897 7.629096 7.854328 8.870944 7.153852 6.601904 5.560526 3.627531 4.657831 11.281323 2.368970 12.290989 1.795610 1.784260 0.000000 2.606645 3.200610 8.132197 11.741040 8.592784 7.546291 9.967236 6.257513 8.093348 10.379058 9.562113 6.749036 10.996335 4.927399 7.433796 10.349381 11.799321 6.110156 3.999400 12.380513 4.732064 12.621157 2.162948 1.103337 8.755551 8.734218 11.999594 11.142019 10.822354 4.823715 6.669098 7.082412 8.249120 10.023752 12.528174 6.823615 13.463755 4.450664 12.770520 12.314964 13.624492 0.000000 3.321895 2.615308 8.733889 11.360784 8.973756 7.709857 10.224049 6.604867 7.958317 10.405655 9.396583 7.392094 11.404493 5.190533 7.000081 9.978654 11.749713 7.013716 4.635939 12.152683 5.692400 12.069252 2.148308 1.099506 9.227804 9.481322 12.327972 11.681520 11.294985 4.747055 6.212901 6.621983 7.630603 9.496514 12.573861 7.869024 13.207707 5.643797 12.115214 11.696990 13.118934 1.804436 0.000000 2.668337 3.152387 8.170401 11.553360 8.679663 7.549264 9.919102 6.280341 7.998406 10.262385 9.442225 6.792043 10.949344 4.947425 7.240335 10.193781 11.622624 6.166081 4.040649 12.177345 4.790416 12.397467 2.159178 1.104274 9.061694 8.843412 11.897309 11.258048 10.671081 4.838937 6.303933 7.105914 7.926961 9.871533 12.340411 6.887310 13.232931 4.524987 12.398158 12.179103 13.441381 1.778612 1.800592 0.000000 0.4511609 0.1236755 0.0979658 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= 270 270 270 270 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14158 LenP2D= 44298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.32D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 270 270 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1032.21703080254 -1032.36381780592 -0.146787003377 -1032.39200981617 -0.028192010255 -1031.87439592959 0.517613886580 -1032.63910963365 -0.764713704061 -1032.66305136299 -0.023941729339 -1032.67676048497 -0.013709121978 -1032.67961918372 -0.002858698747 -1032.67981949520 -0.000200311487 -1032.67982639061 -0.000006895406 -1032.67994769868 -0.000121308073 -1032.67994779575 -0.000000097072 -1032.67994823261 -0.000000436858 -1032.67994848475 -0.000000252132 -1032.67994849844 -0.000000013697 -1032.67994850125 -0.000000002804 -1032.67994850145 -0.000000000201 -1032.67994850153 -0.000000000085 -1032.67994850152 0.000000000009 -1032.67994850 19 1.028963526845e+03 -6.311257559442e+03 2.296971085014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190228. IVT= 258878 IEndB= 258878 NGot= 2818572288 MDV= 2044475941 LenX= 2044475941 LenY= 2044397100 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35192716e+00 -5.25459028e-01 6.31908123e-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 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 -0.033512880 -0.024045749 0.005955662 0.019930784 0.006636383 -0.025402953 -0.020932587 -0.011882515 -0.001985422 -0.003168596 0.007077730 0.005378711 0.031136484 -0.003932403 -0.005740926 -0.016851795 0.018524482 0.000891199 -0.008970068 0.014220433 0.003096682 0.023254478 -0.007001408 0.005853678 0.026282970 -0.009573374 -0.007572032 -0.007625807 -0.000430036 0.003831675 0.004199452 0.017751989 -0.008155589 0.002248212 0.025959094 -0.013917334 -0.001429907 -0.006981713 0.000287448 -0.006301911 -0.009995735 0.001141774 -0.001273644 -0.000719527 0.000987772 0.012383244 -0.030729684 0.001621231 -0.024929899 0.001652571 0.004525296 -0.010379534 0.009643695 -0.000979271 0.035478416 0.030770263 -0.001266773 0.027627750 -0.016363691 -0.002768034 -0.009016388 0.002001681 -0.000613172 -0.000705541 -0.001162960 -0.001603651 -0.026794641 -0.016061247 0.013678054 -0.001733818 -0.002896308 -0.003598029 0.000053983 0.003568893 0.014368168 0.002416734 0.006493258 0.002520841 0.007192568 -0.000993057 -0.001722325 -0.003717997 0.006785702 0.005685920 -0.003342429 0.006116903 -0.006474950 -0.000229941 -0.006120639 0.002125668 -0.008201772 0.003276957 0.001144783 -0.000267929 -0.007855351 0.005472428 0.006098993 -0.002595912 -0.002034532 -0.005125510 -0.005446183 0.002803069 0.001313844 0.005285638 -0.001859561 -0.001220266 0.006529118 -0.002109325 0.007569962 -0.000051358 -0.001630169 -0.006307324 -0.000037565 -0.000355196 0.002018663 -0.007011080 -0.006601487 -0.003122233 -0.001876597 0.003851561 0.003692252 0.003615417 0.000575597 -0.001860220 -0.002185960 0.007982091 -0.000773141 -0.001821458 -0.003854998 -0.005103013 0.001861304 0.006466421 0.035478416 0.011091891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.70618267327 -1032.70661144364 -0.000428770373 -1032.70661210516 -0.000000661519 -1032.70660807950 0.000004025665 -1032.70661426632 -0.000006186818 -1032.70664803051 -0.000033764195 -1032.70664865359 -0.000000623083 -1032.70664820531 0.000000448281 -1032.70664871698 -0.000000511671 -1032.70664872744 -0.000000010461 -1032.70664873059 -0.000000003147 -1032.70664873083 -0.000000000234 -1032.70664873086 -0.000000000032 -1032.70664873088 -0.000000000018 -1032.70664873 14 1.027612509386e+03 -6.261347813721e+03 2.272854368398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190228. IVT= 258878 IEndB= 258878 NGot= 2818572288 MDV= 2044475941 LenX= 2044475941 LenY= 2044397100 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= 39340 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 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85936 0.94653 0.88871 1.14491 1.05645 1.23928 0.35023 0.18960 0.47148 1.13253 0.85917 0.97581 0.85816 1.17379 1.19268 1.01212 0.30220 0.35419 0.38350 1.15918 0.83107 0.81939 0.77079 0.94641 0.96107 1.18715 0.14972 0.14770 0.43857 1.15911 0.83119 0.82217 0.68070 0.97896 0.96734 1.15289 0.06051 0.05903 0.38712 1.17434 0.81394 0.72684 0.66421 0.86361 0.82820 0.90927 0.09057 0.13790 0.21049 1.17434 0.81373 0.74777 0.44909 0.89213 0.90205 0.80223 -0.09062 -0.09795 0.16152 1.17428 0.81396 0.73721 0.41044 0.86378 0.88852 0.84320 -0.06900 -0.10432 0.16213 1.17429 0.81374 0.74478 0.48910 0.91348 0.90095 0.81038 -0.09744 -0.13811 0.24595 1.17433 0.81383 0.74265 0.46909 0.89475 0.90369 0.79171 0.00564 -0.07693 0.21259 1.17434 0.81383 0.74668 0.46073 0.89334 0.90670 0.80526 -0.09293 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0.81098 0.23875 0.92082 0.77507 0.72553 0.03497 0.09488 0.16115 1.17418 0.81431 0.72715 0.71610 0.85882 0.94703 0.93681 0.15033 0.21303 0.21567 0.50985 0.25555 0.49936 0.21919 0.51414 0.25915 0.50914 0.27634 0.50795 0.25306 0.50851 0.18079 0.50914 0.23255 0.50748 0.25574 0.51344 0.26867 0.51765 0.23552 0.51604 0.26674 0.51473 0.25471 0.51643 0.25105 0.51232 0.23802 0.50995 0.25062 0.51121 0.25389 0.51151 0.25761 0.50359 0.24768 0.50571 0.25148 0.50313 0.24784 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 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 -0.278865 -0.244134 -0.411045 -0.099005 -0.419378 0.245698 0.279810 0.142877 0.068653 0.178020 0.248703 0.177695 -0.857589 -0.460541 -0.837365 -0.409369 -0.351270 -0.367161 0.315732 -0.251556 -0.393462 -0.614626 0.249102 -0.753439 0.234598 0.281447 0.226718 0.214520 0.238993 0.310695 0.258318 0.236771 0.217885 0.246833 0.217216 0.230554 0.232526 0.249655 0.239436 0.234895 0.230885 0.248724 0.242811 0.249038 0.00000 1.27751434e+00 -3.02744252e-02 9.83782461e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2471 -0.0769 0.2501 3.2576 -102.5659 -123.0255 -146.1909 -13.1113 -0.3460 2.4104 21.3615 0.9020 -22.2635 -13.1113 -0.3460 2.4104 19.5253 60.4848 -4.2736 39.7877 -85.9526 -26.8979 -18.2316 2.2960 -0.3199 -2.0567 -8617.7240 -2911.9537 -241.1540 -213.8578 18.8722 -342.0512 25.9122 116.6094 20.0076 -1977.8379 -1882.8412 -566.4090 -0.5358 52.8105 -20.8770 0 -1032.7066487 4.863E-9 4.095E-5 15.8817583,0.6705919,-16.5523503,-9.7479517,-0.2572485,1.7920541 C01 [X(C20H20N2O2)] 1.2775143 -0.0302744 0.0983782 @ 0.000067160 0.000184909 -0.000036002 -0.000005432 0.000113936 0.000006059 -0.000085287 -0.000005594 -0.000044039 -0.000031146 0.000016020 0.000033804 0.000073440 -0.000048018 -0.000002355 -0.000055211 0.000045288 -0.000003879 -0.000021191 0.000042628 -0.000023026 0.000042956 -0.000122022 -0.000002415 0.000032264 -0.000034371 -0.000014454 -0.000029781 -0.000010219 0.000019409 0.000027059 0.000059576 0.000007178 0.000021820 0.000108475 0.000016555 0.000008795 -0.000046918 0.000001294 -0.000078270 0.000005949 -0.000031875 -0.000018108 0.000005710 -0.000001774 0.000020372 -0.000052741 -0.000013232 -0.000038368 -0.000025529 0.000009414 0.000030802 0.000001037 -0.000006168 -0.000091884 -0.000025313 0.000012700 0.000027541 0.000009666 -0.000021568 0.000022558 -0.000009154 0.000018618 0.000016390 -0.000027596 -0.000012200 0.000019300 -0.000256805 0.000002667 0.000043200 -0.000028240 -0.000000155 -0.000008299 0.000007656 0.000011388 0.000011003 -0.000000688 0.000023662 -0.000011279 0.000006480 -0.000002207 0.000003608 0.000012343 0.000009300 -0.000002231 0.000008454 0.000007300 0.000017206 -0.000012327 0.000020213 0.000004382 0.000008670 0.000002028 0.000000607 -0.000005706 0.000013946 0.000001456 0.000001674 -0.000009944 -0.000003593 0.000016012 0.000008686 0.000022375 -0.000002626 0.000001671 -0.000002333 -0.000001663 -0.000005269 -0.000008865 0.000002735 0.000002703 0.000001354 -0.000006944 -0.000004404 0.000000524 0.000005963 0.000000261 -0.000004435 0.000002558 -0.000004449 -0.000001488 0.000000527 0.000004340 -0.000001175 0.000009696 0.000003502 -0.000012813 0.000015030 -0.000006377 -0.000004984 0.000031485 0.000009098 300.2261999999998 AuxInfo=1/0/N:15,13,24,22,21,18,17,20,14,16,9,7,23,19,10,8,11,12,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1NNCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s9s10;s3s8;s7;s8;s9;s4s11;s10;s12;s1s14;s4s17;s18s19;s4;s1s2;s23;s5;s3;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000153108 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:15,13,24,22,21,18,17,20,14,16,9,7,23,19,10,8,11,12,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1NNCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s9s10;s3s8;s7;s8;s9;s4s11;s10;s12;s1s14;s4s17;s18s19;s4;s1s2;s23;s5;s3;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9241.inp" -scrdir="/scratch/" chk=000153108-Freq.chk nprocshared=8 mem=21GB #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 000153108 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000050 0.075062 0.014475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.1742949854 280 656 280 85 85 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 44 44 44 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 0 300.2261999999998 AuxInfo=1/0/N:15,13,24,22,21,18,17,20,14,16,9,7,23,19,10,8,11,12,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1NNCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s9s10;s3s8;s7;s8;s9;s4s11;s10;s12;s1s14;s4s17;s18s19;s4;s1s2;s23;s5;s3;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357197 0.000000 5.620128 6.561357 0.000000 9.604702 8.770403 6.494450 0.000000 6.149322 6.569053 1.498741 5.135792 0.000000 5.157261 5.208047 2.360437 4.897071 1.533112 0.000000 7.483536 7.746280 2.563861 4.269919 1.515456 2.555120 0.000000 3.788168 4.282946 2.328004 6.309475 2.405045 1.469412 3.711677 0.000000 5.856341 5.354700 3.642665 3.793990 2.549671 1.381889 2.946921 2.598902 0.000000 7.972113 7.833752 3.749746 2.892439 2.486300 2.862915 1.382939 4.261456 2.555619 0.000000 7.306200 6.786984 4.215797 2.453499 2.886169 2.444160 2.511720 3.865881 1.469040 1.494994 0.000000 4.230887 5.339621 1.397598 7.095799 2.357995 2.341810 3.670160 1.439733 3.679129 4.618417 4.671756 0.000000 8.470104 9.015331 2.997834 5.302159 2.565674 3.900106 1.512169 4.811043 4.448371 2.575444 3.941885 4.351503 0.000000 2.535034 2.906448 3.655137 7.147091 3.797540 2.643350 5.077234 1.415379 3.361729 5.467525 4.797233 2.472663 6.220405 0.000000 5.460402 4.409743 4.834535 4.365226 3.955690 2.528851 4.448858 3.150547 1.520716 3.935375 2.598100 4.497087 5.939808 3.264390 0.000000 8.249153 7.382394 5.604549 1.398504 4.256534 3.718166 3.752500 5.074608 2.492891 2.489340 1.388976 6.006892 5.062370 5.812686 2.987347 0.000000 9.396413 9.163650 5.046463 2.421305 3.870388 4.319270 2.517746 5.714304 3.835534 1.466689 2.489114 6.019196 3.085748 6.897997 5.039436 2.787824 0.000000 3.697980 5.376575 2.532633 8.481783 3.734388 3.689814 5.005422 2.484976 4.979925 6.006776 6.053923 1.413308 5.489702 2.878653 5.585221 7.368198 7.383272 0.000000 1.438328 2.964864 4.184525 8.514167 4.745355 3.859512 6.087695 2.426982 4.731183 6.662122 6.134887 2.800244 7.037808 1.415946 4.638081 7.199337 8.098864 2.451956 0.000000 10.088347 9.549124 6.231754 1.401675 4.957000 5.111627 3.762225 6.548664 4.293134 2.489369 2.832058 7.070265 4.453264 7.586399 5.200844 2.405879 1.373479 8.456043 8.878939 0.000000 2.375179 4.343148 3.766822 9.104359 4.732263 4.271461 6.068709 2.830368 5.395900 6.896055 6.667668 2.426796 6.742472 2.475487 5.629057 7.876206 8.315415 1.411181 1.414544 9.265424 0.000000 10.628484 9.537787 7.926989 1.470744 6.564424 6.194323 5.740560 7.557618 4.973342 4.362138 3.785396 8.450289 6.743795 8.252047 5.208732 2.488461 3.763457 9.819128 9.641927 2.496617 10.345919 0.000000 1.401660 1.251830 6.586224 9.659965 6.865041 5.657081 8.137331 4.479526 6.063700 8.415627 7.527426 5.248812 9.277464 3.072693 5.329644 8.274832 9.799049 4.956188 2.525980 10.321183 3.717129 10.528855 0.000000 2.374889 2.466411 7.943183 11.136730 8.324934 7.158449 9.616673 5.934360 7.574007 9.923185 9.035212 6.569627 10.712923 4.546656 6.785432 9.752258 11.304537 6.063206 3.772466 11.820154 4.703143 11.960600 1.515287 0.000000 6.460189 6.863536 2.113747 5.471448 1.124958 2.171249 2.156292 2.916280 3.091951 3.024923 3.371448 2.865373 2.977809 4.189706 4.440566 4.626651 4.307645 4.122721 5.102128 5.327360 5.087297 6.863143 7.159532 8.597572 0.000000 6.278266 7.418507 1.020026 7.163405 2.194367 3.324826 2.988386 3.265750 4.583267 4.319632 5.007016 2.114801 2.923871 4.524495 5.829355 6.387467 5.479831 2.843475 4.871244 6.749723 4.212004 8.621582 7.344625 8.637743 2.495430 0.000000 9.465421 9.889675 4.076044 5.085602 3.524667 4.733778 2.193985 5.770719 5.039858 2.753330 4.242036 5.405995 1.101814 7.163362 6.504027 5.141335 2.691511 6.555097 8.042654 4.009545 7.793050 6.450020 10.218886 11.671068 3.904206 4.007606 0.000000 8.686004 9.343323 3.137043 5.965919 2.799058 4.295483 2.178195 5.100929 4.990185 3.301704 4.576774 4.514187 1.112128 6.509183 6.503353 5.703557 3.838633 5.568472 7.252671 5.151021 6.867533 7.397304 9.549905 10.962998 2.804933 2.796804 1.781125 0.000000 8.251007 9.014169 2.793291 6.065226 2.900795 4.156785 2.170792 4.802708 4.862216 3.303040 4.564709 4.112599 1.108493 6.178625 6.276765 5.750743 3.865806 5.071108 6.827003 5.231875 6.372216 7.501768 9.157863 10.538404 3.512556 2.598345 1.779286 1.782350 0.000000 2.797355 2.214020 4.523937 6.933145 4.373517 2.996908 5.542858 2.196367 3.281931 5.683067 4.748367 3.472948 6.829791 1.087657 2.726546 5.549004 7.059499 3.965441 2.172558 7.563932 3.452037 7.895165 2.801760 4.313999 4.713645 5.442494 7.699791 7.163032 6.900038 0.000000 4.649659 3.673352 4.787030 5.269429 4.231170 2.730323 4.870318 2.867491 2.169550 4.561750 3.403240 4.204658 6.285989 2.674138 1.104259 3.934439 5.725834 5.099500 3.920953 6.004848 4.970004 6.119793 4.518532 5.951295 4.846986 5.806129 6.928058 6.886861 6.438361 2.131463 0.000000 5.367588 4.063326 5.324139 4.886053 4.417325 3.009334 5.085685 3.467110 2.193539 4.618734 3.250842 4.878246 6.585571 3.343492 1.107428 3.508630 5.735688 5.893889 4.692127 5.831214 5.803261 5.614979 5.081364 6.501072 4.654921 6.284909 7.194186 7.006713 7.001512 2.593248 1.776968 0.000000 6.371487 5.121452 5.683644 3.873972 4.723870 3.423467 4.919994 4.175228 2.189369 4.132784 2.716176 5.463719 6.392752 4.294076 1.102279 2.613838 4.971822 6.570109 5.627250 4.870480 6.625824 4.490100 6.122273 7.516604 5.256821 6.668170 6.799722 7.056757 6.764494 3.704101 1.772254 1.786575 0.000000 8.108801 6.949640 6.236626 2.105462 4.929754 4.105211 4.670231 5.311079 2.752312 3.499844 2.172701 6.427949 6.054578 5.800678 2.670791 1.092077 3.876660 7.728569 7.206903 3.363583 8.054710 2.615381 7.951706 9.383259 5.251314 7.089903 6.203439 6.660993 6.705516 5.339005 3.668204 3.000763 2.068173 0.000000 10.060068 10.016083 5.283753 3.390920 4.292544 5.017725 2.798367 6.333337 4.745999 2.224599 3.497487 6.413258 2.786661 7.601491 6.024238 3.879050 1.092537 7.717918 8.712352 2.113467 8.771456 4.609379 10.570359 12.066911 4.711913 5.537001 2.042722 3.525652 3.523948 7.876225 6.636156 6.743777 6.002801 4.966262 0.000000 4.553712 6.403419 2.858268 9.184218 4.263729 4.531539 5.405430 3.483569 5.860385 6.548719 6.802491 2.192000 5.597697 3.973582 6.587970 8.157124 7.850179 1.094957 3.444537 9.016594 2.178641 10.567571 5.883387 6.866826 4.604592 2.788456 6.653309 5.580217 5.041698 5.060233 6.128152 6.934475 7.548271 8.607687 8.045642 0.000000 11.168844 10.608831 7.195220 2.121522 5.959827 6.192790 4.675549 7.625090 5.381602 3.494683 3.922870 8.096601 5.137068 8.672627 6.237081 3.372254 2.167303 9.472685 9.957330 1.093180 10.317599 2.647420 11.394784 12.889337 6.301136 7.645008 4.498246 5.807788 5.902786 8.646178 7.036198 6.858171 5.823187 4.218468 2.466919 9.988028 0.000000 2.521186 4.794830 4.698589 10.191092 5.767580 5.364963 7.089350 3.923953 6.481872 7.960683 7.757926 3.430175 7.664275 3.449955 6.649983 8.962043 9.368109 2.185935 2.163710 10.339137 1.094253 11.427194 3.919542 4.575821 6.086639 5.005473 8.719813 7.747444 7.216057 4.330291 5.931421 6.790520 7.630835 9.122151 9.786766 2.525736 11.384671 0.000000 10.788230 9.640785 8.334588 2.146616 7.066792 6.588317 6.231090 7.877789 5.327854 4.856687 4.243944 8.792424 7.229693 8.496364 5.390669 2.985028 4.253612 10.117607 9.856001 3.032824 10.588352 1.108420 10.640882 12.035106 7.506343 9.072529 6.919725 7.995774 7.869789 8.111190 6.173832 5.910151 4.524646 2.993874 5.054756 10.877899 3.094472 11.648305 0.000000 10.480992 9.210416 8.225837 2.118464 6.821918 6.301090 6.204300 7.609934 5.021215 4.864390 4.028582 8.625596 7.332589 8.172187 5.044970 2.659403 4.512513 9.977727 9.582667 3.358662 10.396430 1.103330 10.267579 11.667361 7.014663 8.964394 7.155367 7.902791 8.125959 7.698265 6.018970 5.247018 4.317793 2.386489 5.437900 10.793454 3.630932 11.473590 1.796181 0.000000 11.600248 10.571711 8.551327 2.115665 7.168071 6.984577 6.209435 8.396886 5.847676 4.862642 4.550795 9.198035 7.035301 9.178206 6.222659 3.366194 3.996467 10.589931 10.565092 2.639028 11.203087 1.102916 11.546787 12.993017 7.391238 9.160151 6.597897 7.629097 7.854327 8.870944 7.153852 6.601904 5.560526 3.627532 4.657831 11.281323 2.368970 12.290989 1.795609 1.784260 0.000000 2.606645 3.200611 8.132196 11.741040 8.592784 7.546291 9.967236 6.257513 8.093347 10.379058 9.562113 6.749036 10.996336 4.927399 7.433795 10.349381 11.799321 6.110156 3.999400 12.380513 4.732063 12.621157 2.162948 1.103337 8.755551 8.734218 11.999594 11.142020 10.822354 4.823715 6.669097 7.082411 8.249120 10.023752 12.528174 6.823615 13.463755 4.450665 12.770520 12.314964 13.624492 0.000000 3.321895 2.615308 8.733888 11.360783 8.973755 7.709857 10.224049 6.604867 7.958316 10.405655 9.396583 7.392093 11.404493 5.190532 7.000080 9.978653 11.749712 7.013716 4.635939 12.152682 5.692399 12.069252 2.148307 1.099505 9.227804 9.481321 12.327971 11.681520 11.294985 4.747054 6.212900 6.621982 7.630603 9.496513 12.573860 7.869023 13.207706 5.643797 12.115214 11.696990 13.118933 1.804436 0.000000 2.668337 3.152388 8.170401 11.553360 8.679663 7.549264 9.919102 6.280341 7.998405 10.262385 9.442225 6.792043 10.949345 4.947424 7.240335 10.193781 11.622624 6.166081 4.040650 12.177345 4.790416 12.397467 2.159178 1.104275 9.061694 8.843412 11.897309 11.258049 10.671081 4.838938 6.303933 7.105913 7.926961 9.871532 12.340411 6.887310 13.232931 4.524987 12.398158 12.179103 13.441381 1.778612 1.800592 0.000000 C20H20N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:15,13,24,22,21,18,17,20,14,16,9,7,23,19,10,8,11,12,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1NNCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s9s10;s3s8;s7;s8;s9;s4s11;s10;s12;s1s14;s4s17;s18s19;s4;s1s2;s23;s5;s3;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511610 0.1236755 0.0979658 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= 17020 NPrTT= 87300 LenC2= 14158 LenP2D= 44298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.32D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1032.26495414869 -1032.39994080348 -0.134986654788 -1032.39078342169 0.009157381790 -1031.97783003786 0.412953383831 -1032.67113851197 -0.693308474108 -1032.66750163371 0.003636878260 -1032.70283202558 -0.035330391875 -1032.70628550975 -0.003453484166 -1032.70663588425 -0.000350374497 -1032.70664741148 -0.000011527233 -1032.70664457789 0.000002833591 -1032.70664423034 0.000000347547 -1032.70664506181 -0.000000831466 -1032.70664519981 -0.000000138003 -1032.70664537723 -0.000000177425 -1032.70664538442 -0.000000007189 -1032.70664538468 -0.000000000256 -1032.70664538481 -0.000000000131 -1032.70664538481 0.000000000002 -1032.70664538 19 1.027612544597e+03 -6.261347827114e+03 2.272854342146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 2818572288 MDV= 2044476597 LenX= 2044476597 LenY= 2044397756 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944436. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.78D+03 3.02D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 4.30D+02 3.71D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.22D+00 8.75D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 7.42D-04 1.78D-03. 92 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 9.63D-08 3.67D-05. 13 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.46D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.45D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.24D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.842 -45.213 299.724 -2.490 -1.577 118.680 867.303 -233.562 750.101 -9.423 -3.660 199.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3822.100S Fri Sep 1 13:04:27 2017 -18.80716 -18.75575 -14.04951 -14.00280 -10.02870 -9.95355 -9.94535 -9.93595 -9.93560 -9.93282 -9.93221 -9.90556 -9.90302 -9.90277 -9.90250 -9.90105 -9.90101 -9.89828 -9.89794 -9.89589 -9.89503 -9.88324 -9.88270 -9.88038 -1.00442 -0.93271 -0.89406 -0.86484 -0.76598 -0.76141 -0.72315 -0.70484 -0.69764 -0.68778 -0.66720 -0.65180 -0.64556 -0.63842 -0.59149 -0.58715 -0.57774 -0.55868 -0.54206 -0.50930 -0.49997 -0.47985 -0.47101 -0.44863 -0.44225 -0.43402 -0.42682 -0.41827 -0.41491 -0.40980 -0.40313 -0.39839 -0.39684 -0.38836 -0.37836 -0.37476 -0.36543 -0.36128 -0.36005 -0.35521 -0.35215 -0.34817 -0.34411 -0.34108 -0.33605 -0.32980 -0.32374 -0.31828 -0.30721 -0.30088 -0.29428 -0.29044 -0.26950 -0.26498 -0.24505 -0.23857 -0.23061 -0.21965 -0.19095 -0.15577 -0.12940 -0.06431 -0.04624 -0.02337 -0.01702 -0.00038 0.03094 0.05994 0.06450 0.07022 0.07998 0.09343 0.10213 0.10714 0.10914 0.11519 0.11864 0.12625 0.12720 0.12941 0.13451 0.13826 0.14637 0.15368 0.15411 0.15704 0.16156 0.16294 0.16545 0.16996 0.17650 0.17877 0.17987 0.18371 0.18952 0.20572 0.20896 0.21347 0.21540 0.22032 0.22762 0.23392 0.24231 0.24868 0.25182 0.25347 0.25953 0.26361 0.26700 0.27721 0.27737 0.28014 0.28456 0.28703 0.29279 0.29742 0.30694 0.30909 0.31201 0.31633 0.32382 0.32924 0.33482 0.34371 0.34815 0.35415 0.35926 0.36210 0.36754 0.37129 0.37302 0.38227 0.38469 0.38834 0.39169 0.40316 0.40822 0.40975 0.41560 0.42089 0.42766 0.43453 0.44000 0.44993 0.45241 0.46361 0.46862 0.47830 0.48220 0.48909 0.49336 0.49928 0.50939 0.51910 0.52127 0.53294 0.54341 0.54799 0.55577 0.56627 0.57832 0.58657 0.59117 0.61968 0.62603 0.63383 0.64405 0.65367 0.66314 0.67024 0.67955 0.68302 0.70782 0.71748 0.72666 0.74806 0.76083 0.76967 0.78528 0.81032 0.82144 0.83759 0.84837 0.86101 0.86938 0.87509 0.88765 0.90932 0.92433 0.93789 0.94264 0.95161 0.96550 0.97093 0.97950 0.99986 1.00218 1.01102 1.03272 1.04032 1.05351 1.05565 1.06442 1.07303 1.08615 1.09150 1.10862 1.11248 1.12573 1.13433 1.16343 1.16910 1.17523 1.18688 1.20283 1.21340 1.22421 1.22710 1.24370 1.26513 1.30311 1.32408 1.33955 1.34822 1.39811 1.42097 1.43179 1.46495 1.50594 1.60043 1.66700 1.73531 22.31234 22.37908 22.44178 22.51518 22.52902 22.56680 22.59004 22.60198 22.61491 22.63026 22.64263 22.65704 22.67840 22.69876 22.72471 22.73340 22.75194 22.80450 22.81688 22.85162 31.49438 31.55959 41.51889 41.53339 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 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 -0.278862 -0.244137 -0.411021 -0.098953 -0.419409 0.245735 0.279900 0.142880 0.068587 0.178017 0.248655 0.177769 -0.857601 -0.460580 -0.837371 -0.409435 -0.351188 -0.367164 0.315730 -0.251633 -0.393458 -0.614634 0.249089 -0.753455 0.234598 0.281448 0.226719 0.214516 0.238992 0.310671 0.258319 0.236772 0.217893 0.246847 0.217222 0.230553 0.232532 0.249661 0.239437 0.234894 0.230887 0.248726 0.242814 0.249041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.278862 -0.244137 -0.129573 -0.098953 -0.184811 0.245735 0.279900 0.142880 0.068587 0.178017 0.248655 0.177769 -0.177373 -0.149909 -0.124386 -0.162589 -0.133966 -0.136611 0.315730 -0.019102 -0.143797 0.090584 0.249089 -0.012875 0.00000 1.27318211e+00 -7.88742533e-02 1.23921815e-01 4.46842492e+02 -4.52131779e+01 2.99724399e+02 -2.48976169e+00 -1.57670840e+00 1.18680426e+02 -0.0008 -0.0005 0.0004 2.2491 4.1401 6.3879 25.2372 35.9159 46.1122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1719 35.9109 46.1118 57.6358 68.8817 70.7146 81.3571 88.8332 108.4419 134.1923 138.7284 154.0897 158.9285 196.6406 205.5769 236.6423 244.9974 299.5312 304.2257 321.1585 328.6275 345.6710 363.8207 369.8600 399.0733 432.0450 442.7865 445.4943 457.6618 463.6643 502.6894 508.5791 551.0804 560.3392 573.4430 602.0188 610.2296 625.5058 651.0945 671.3986 703.8546 720.4174 738.2075 745.9569 766.2017 779.4762 792.7220 805.5095 836.5443 863.6478 889.1996 897.5132 911.2357 913.1641 929.1822 951.8724 995.5982 1007.7916 1018.1525 1026.4475 1032.7452 1036.7471 1042.9341 1059.3893 1068.9380 1109.0630 1111.7560 1118.3392 1138.6380 1163.5569 1184.2090 1194.0078 1206.2284 1219.1852 1225.2977 1261.1012 1284.7005 1291.1278 1311.3288 1335.3112 1358.7873 1378.5130 1381.8076 1389.2270 1395.3456 1401.2601 1416.7305 1426.4414 1444.4729 1449.2173 1452.9587 1454.9847 1465.3951 1468.7060 1471.6152 1472.5695 1479.1834 1488.7673 1496.2056 1567.1586 1584.9510 1594.8812 1615.2750 1634.5700 1640.1421 1670.4727 2767.9720 2932.6174 2962.3466 2975.6089 3002.6554 3006.2190 3055.6326 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