Gaussian 09 GINC-KIMIK2025 CBGUSER 000218511 EM64L-G09RevD.01 29-Nov-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 286.22279999999984 0 1 AuxInfo=1/0/N:13,14,23,20,16,18,19,21,22,9,15,8,12,17,10,7,11,6,5,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3CC3CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2;s7s8;s7;s3s10;s6;s8;s3;s10;s11;s1s15;s12;s12;s16s17;s4s18;s4s19;s1;s6;s8;s9;s9;s2;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11050.inp" -scrdir="/scratch/" chk=000218511.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 000218511 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 23 23 17 23 6 8 28 5 11 14 21 22 6 7 12 24 9 10 9 13 25 26 27 11 15 16 18 19 29 30 31 32 33 34 17 35 20 36 20 21 37 22 38 39 40 41 42 43 44 1.3828 1.4465 1.4997 1.5004 1.0273 1.3987 1.4084 1.4651 1.3596 1.3581 1.5024 1.3991 1.523 1.1269 1.4831 1.4312 1.5549 1.5304 1.1226 1.1078 1.1092 1.4406 1.4123 1.4143 1.403 1.4002 1.0951 1.095 1.0992 1.1055 1.1045 1.1062 1.3822 1.0822 1.3753 1.0866 1.4337 1.4026 1.0879 1.4041 1.0901 1.0884 1.096 1.0963 1.0938 1.0937 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 5 5 11 21 3 3 6 2 2 2 5 5 12 5 5 9 2 2 2 9 9 13 7 7 7 8 8 26 7 7 11 3 3 10 6 6 18 8 8 8 29 29 30 3 3 3 32 32 33 10 10 17 11 11 20 1 1 15 12 12 21 12 12 22 16 16 17 4 4 18 4 4 19 1 1 1 42 42 43 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 28 28 11 14 14 22 6 7 7 5 12 24 12 24 24 9 10 10 9 13 25 13 25 25 8 26 27 26 27 27 11 15 15 10 16 16 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 20 36 36 15 20 20 21 37 37 22 38 38 17 39 39 18 40 40 19 41 41 42 43 44 43 44 44 117.5628 112.9434 108.9885 109.718 108.2235 125.7361 126.0196 117.7243 126.5158 109.5781 123.9016 110.7051 108.11 107.355 112.9879 109.2169 108.283 122.98 107.5603 129.4521 112.7747 108.2394 106.9256 110.8097 108.5925 109.3882 110.5078 110.6364 109.6424 109.611 110.7844 105.5539 106.972 133.3232 119.7048 107.6653 130.6568 121.6774 118.9488 122.2486 118.8025 111.0577 112.6245 110.6595 107.6828 107.5276 107.0566 110.9034 110.9419 110.8879 108.0512 108.5072 107.4213 117.1583 119.5381 123.3037 118.024 120.6219 121.354 125.8043 110.7829 123.4128 118.8491 120.609 120.5174 118.8056 120.9449 120.2471 120.0227 121.9841 117.9932 122.8658 115.943 121.1911 122.9478 115.9958 121.0564 110.3296 110.328 101.8746 111.8459 111.0177 111.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 17 8 8 8 28 28 28 6 6 6 28 28 28 11 11 14 14 5 5 14 14 5 5 5 11 11 11 22 22 21 21 3 3 3 7 7 7 3 3 6 6 2 2 5 5 24 24 5 5 5 10 10 10 5 5 9 9 2 2 2 13 13 13 25 25 25 2 2 2 9 9 9 25 25 25 7 7 15 15 7 7 11 11 3 3 10 10 6 6 19 19 6 6 18 18 10 10 35 35 11 11 36 36 1 1 15 15 12 12 37 37 12 12 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 11 11 11 11 14 14 14 14 14 14 21 21 22 22 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 15 20 42 43 44 5 12 24 5 12 24 9 13 25 9 13 25 6 7 6 7 10 16 10 16 32 33 34 32 33 34 18 40 19 41 2 12 24 2 12 24 9 10 9 10 18 19 18 19 18 19 8 26 27 8 26 27 11 15 11 15 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 16 3 16 17 35 17 35 20 36 20 36 21 37 21 37 22 38 22 38 1 20 1 20 17 39 17 39 16 39 16 39 4 40 4 40 4 41 4 41 0.1648 -179.8851 61.9754 -62.1112 179.9286 -44.4978 79.7571 -163.6267 77.7188 -158.0264 -41.4102 61.1004 -175.9401 -58.1886 -60.7063 62.2531 -179.9953 179.0427 -0.2092 -2.5394 178.2087 0.0409 -179.707 -178.3713 1.8808 84.6786 -155.2338 -35.948 -97.1794 22.9081 142.194 0.6632 -179.2743 -0.5044 179.4139 -164.2615 74.318 -46.2627 14.8893 -106.5312 132.8881 179.3739 0.2935 0.0982 -178.9821 73.8504 -106.2659 -163.2742 16.6095 -42.1627 137.7211 13.5442 135.1301 -108.8521 -167.5914 -46.0055 70.0123 -0.2615 179.7408 -179.2624 0.7399 -42.9404 -165.1303 78.7846 -164.4545 73.3557 -42.7295 75.3775 -46.8123 -162.8975 173.5711 -65.5596 54.2259 -62.2847 58.5846 178.3701 57.4077 178.2769 -61.9376 0.1362 179.9114 -179.8657 -0.0904 179.9823 -0.0479 -0.0152 179.9546 179.8497 -0.0375 0.132 -179.7552 179.4456 -2.3455 -0.4422 177.7667 -179.2947 1.2716 0.5892 -178.8444 -179.9777 0.0783 0.0538 -179.8903 -0.0696 179.9743 179.8167 -0.1394 -179.9878 -0.03 -0.0363 179.9215 -0.1959 179.7385 -178.4065 1.5279 -0.1171 179.9686 179.3206 -0.5936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 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= 16290 NPrTT= 83167 LenC2= 14235 LenP2D= 45106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.19D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00170 0.00336 0.00481 0.00570 0.00781 0.01077 0.01159 0.01278 0.01414 0.01700 0.01741 0.01767 0.01903 0.01919 0.01981 0.02037 0.02040 0.02058 0.02060 0.02095 0.02132 0.02154 0.02155 0.02193 0.02227 0.02385 0.02439 0.02792 0.03331 0.03858 0.04617 0.05514 0.05554 0.05582 0.05758 0.05942 0.06490 0.06674 0.07226 0.07707 0.08869 0.09181 0.09918 0.10072 0.10574 0.14894 0.15234 0.15386 0.15829 0.15939 0.15976 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16050 0.16080 0.16670 0.17344 0.18843 0.19069 0.21998 0.22422 0.22821 0.23613 0.23665 0.24009 0.24521 0.24850 0.24905 0.25009 0.25245 0.25858 0.26772 0.28444 0.29376 0.29595 0.30600 0.30940 0.31338 0.31474 0.31956 0.32710 0.32842 0.33012 0.33157 0.33496 0.33729 0.33923 0.34026 0.34101 0.34128 0.34237 0.34288 0.34384 0.34442 0.34854 0.35033 0.35061 0.35162 0.35319 0.35945 0.36387 0.38181 0.39205 0.39982 0.41126 0.41231 0.41481 0.42896 0.43160 0.43531 0.44046 0.44873 0.45250 0.45725 0.47237 0.49388 0.49872 0.51702 0.52488 RFO step: Lambda=-4.25068595D-08. 1 2 3 0.00158995 0.00000202 0.00000000 0.00000180 0.00000060 0.00000060 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 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.66793 2.76041 2.82790 2.82626 1.95066 2.66315 2.65776 2.76561 2.58857 2.58012 2.86201 2.64162 2.91406 2.10018 2.85341 2.73474 2.95392 2.90450 2.09379 2.09570 2.10164 2.71857 2.68780 2.67010 2.67848 2.67317 2.08862 2.09359 2.08467 2.09236 2.08819 2.08095 2.66511 2.06730 2.65523 2.06951 2.69989 2.66612 2.06848 2.67479 2.06928 2.06742 2.07130 2.07168 2.09476 2.09481 2.07920 2.04369 1.98324 1.92397 1.92472 1.88493 2.21858 2.17736 2.03394 2.20213 1.91746 2.16343 1.91979 1.91073 1.84844 1.99771 1.91632 1.86428 2.14140 1.86924 2.27216 1.96745 1.90551 1.84782 1.95147 1.88503 1.90268 1.93019 1.93950 1.92791 1.90271 1.90832 1.85343 1.86662 2.32650 2.09007 1.88643 2.27220 2.12455 2.08128 2.15016 2.05175 1.93330 1.93422 1.93076 1.87839 1.89796 1.88761 1.94825 1.92534 1.91895 1.89225 1.89876 1.87862 2.06172 2.09685 2.12462 2.05894 2.12806 2.09618 2.17225 1.98960 2.12134 2.08325 2.09164 2.10789 2.08057 2.10568 2.09685 2.10975 2.11571 2.05773 2.15735 2.01749 2.10834 2.15947 2.01913 2.10458 1.94510 1.94510 1.83851 1.90738 1.91326 1.91332 -0.00035 3.14061 1.06690 -1.06905 3.14048 -0.81940 1.38999 -2.88911 1.35119 -2.72260 -0.71852 1.07388 -3.02936 -0.98335 -1.09631 1.08364 3.12965 3.10872 -0.01355 0.03782 -3.08445 0.01129 -3.12910 3.08427 -0.05611 1.81291 -2.36524 -0.29600 -1.24682 0.85821 2.92745 0.00196 -3.13669 -0.00783 3.13066 -2.82516 1.29848 -0.79768 0.29452 -1.86503 2.32200 3.12495 0.01025 0.00216 -3.11254 0.95165 -2.19072 3.11604 -0.02632 -1.04225 2.09857 0.19818 2.31387 -1.91683 -2.97705 -0.86136 1.19112 -0.00312 3.13899 -3.11510 0.02702 -0.70901 -2.84635 1.41757 -2.86365 1.28219 -0.73707 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0.00011 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00023 0.00017 0.00010 0.00001 0.00012 -0.00015 0.00004 0.00011 -0.00002 -0.00007 0.00005 -0.00001 -0.00004 -0.00012 0.00014 -0.00003 0.00004 -0.00001 -0.00002 -0.00020 0.00005 0.00012 0.00006 -0.00003 0.00000 -0.00011 -0.00004 0.00009 0.00018 -0.00011 0.00000 0.00001 0.00007 -0.00007 0.00001 -0.00008 0.00006 -0.00005 0.00004 0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00005 0.00003 -0.00011 0.00015 -0.00004 0.00007 -0.00001 -0.00005 0.00004 -0.00006 0.00002 -0.00001 -0.00016 0.00017 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00015 -0.00015 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00019 -0.00005 0.00010 0.00012 0.00011 0.00044 0.00032 0.00027 0.00089 0.00077 0.00071 0.00016 0.00014 0.00022 -0.00033 -0.00035 -0.00026 0.00094 0.00006 0.00120 0.00032 -0.00035 -0.00008 -0.00059 -0.00032 0.00312 0.00323 0.00323 0.00341 0.00353 0.00353 -0.00020 0.00008 0.00009 0.00002 -0.00157 -0.00151 -0.00150 -0.00056 -0.00051 -0.00049 0.00071 0.00025 -0.00016 -0.00061 0.00188 0.00233 0.00186 0.00231 0.00194 0.00239 0.00080 0.00093 0.00096 0.00137 0.00149 0.00152 -0.00046 -0.00018 -0.00096 -0.00068 -0.00068 -0.00068 -0.00071 -0.00065 -0.00064 -0.00067 -0.00067 -0.00066 -0.00069 -0.00077 -0.00071 -0.00068 -0.00095 -0.00089 -0.00085 -0.00094 -0.00088 -0.00085 0.00050 0.00025 0.00026 0.00002 -0.00032 -0.00022 -0.00001 0.00009 -0.00033 -0.00019 -0.00003 0.00012 0.00031 0.00038 -0.00012 -0.00005 -0.00043 -0.00054 0.00002 -0.00009 0.00017 0.00001 0.00007 -0.00009 0.00003 0.00006 -0.00011 -0.00008 -0.00017 -0.00020 -0.00003 -0.00005 0.00022 -0.00007 0.00015 -0.00015 0.00000 0.00007 0.00011 0.00018 2.66781 2.76042 2.82772 2.82613 1.95063 2.66310 2.65775 2.76561 2.58855 2.58007 2.86206 2.64169 2.91417 2.10016 2.85342 2.73471 2.95393 2.90446 2.09379 2.09570 2.10165 2.71852 2.68787 2.67016 2.67850 2.67315 2.08863 2.09360 2.08469 2.09233 2.08823 2.08093 2.66507 2.06732 2.65514 2.06952 2.70000 2.66612 2.06850 2.67484 2.06927 2.06743 2.07130 2.07168 2.09477 2.09481 2.07920 2.04372 1.98347 1.92414 1.92482 1.88494 2.21871 2.17721 2.03399 2.20224 1.91744 2.16335 1.91984 1.91072 1.84840 1.99760 1.91646 1.86425 2.14144 1.86923 2.27215 1.96725 1.90556 1.84794 1.95153 1.88500 1.90268 1.93008 1.93946 1.92800 1.90288 1.90820 1.85343 1.86663 2.32657 2.08999 1.88644 2.27213 2.12461 2.08123 2.15020 2.05176 1.93331 1.93429 1.93070 1.87840 1.89792 1.88763 1.94814 1.92549 1.91891 1.89232 1.89875 1.87857 2.06176 2.09679 2.12464 2.05892 2.12790 2.09635 2.17229 1.98958 2.12132 2.08325 2.09167 2.10787 2.08054 2.10568 2.09687 2.10975 2.11585 2.05758 2.15732 2.01752 2.10834 2.15946 2.01915 2.10456 1.94509 1.94508 1.83854 1.90739 1.91326 1.91333 -0.00054 3.14057 1.06700 -1.06893 3.14059 -0.81896 1.39032 -2.88884 1.35208 -2.72183 -0.71780 1.07404 -3.02923 -0.98313 -1.09663 1.08329 3.12939 3.10966 -0.01349 0.03902 -3.08413 0.01094 -3.12918 3.08368 -0.05643 1.81603 -2.36201 -0.29277 -1.24341 0.86173 2.93097 0.00176 -3.13661 -0.00774 3.13068 -2.82672 1.29696 -0.79918 0.29396 -1.86554 2.32151 3.12566 0.01050 0.00201 -3.11315 0.95352 -2.18839 3.11790 -0.02402 -1.04031 2.10096 0.19899 2.31480 -1.91587 -2.97568 -0.85987 1.19264 -0.00358 3.13881 -3.11605 0.02634 -0.70970 -2.84704 1.41685 -2.86430 1.28155 -0.73775 1.32554 -0.81180 -2.83110 -3.13852 -1.05479 1.03880 -0.94947 1.13426 -3.05533 1.13348 -3.06597 -0.97238 -0.00456 3.13571 3.13636 -0.00655 -3.13916 0.00186 0.00331 -3.13885 -3.13749 0.00776 0.00575 -3.13218 3.13333 -0.03835 -0.00796 3.10355 -3.13881 0.01683 0.00247 -3.12508 3.14147 0.00040 0.00046 -3.14061 -0.00193 3.14036 3.13607 -0.00482 3.14094 -0.00133 -0.00112 3.13979 0.00611 -3.13887 -3.10511 0.03310 0.00570 -3.13257 3.13332 -0.00496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.007357 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560655e-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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 23 23 17 23 6 8 28 5 11 14 21 22 6 7 12 24 9 10 9 13 25 26 27 11 15 16 18 19 29 30 31 32 33 34 17 35 20 36 20 21 37 22 38 39 40 41 42 43 44 1.4118 1.4607 1.4965 1.4956 1.0322 1.4093 1.4064 1.4635 1.3698 1.3653 1.5145 1.3979 1.5421 1.1114 1.51 1.4472 1.5631 1.537 1.108 1.109 1.1121 1.4386 1.4223 1.413 1.4174 1.4146 1.1053 1.1079 1.1032 1.1072 1.105 1.1012 1.4103 1.094 1.4051 1.0951 1.4287 1.4109 1.0946 1.4154 1.095 1.094 1.0961 1.0963 1.1085 1.1085 1.1003 -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 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 17 6 6 8 5 5 11 21 3 3 6 2 2 2 5 5 12 5 5 9 2 2 2 9 9 13 7 7 7 8 8 26 7 7 11 3 3 10 6 6 18 8 8 8 29 29 30 3 3 3 32 32 33 10 10 17 11 11 20 1 1 15 12 12 21 12 12 22 16 16 17 4 4 18 4 4 19 1 1 1 42 42 43 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 28 28 11 14 14 22 6 7 7 5 12 24 12 24 24 9 10 10 9 13 25 13 25 25 8 26 27 26 27 27 11 15 15 10 16 16 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 20 36 36 15 20 20 21 37 37 22 38 38 17 39 39 18 40 40 19 41 41 42 43 44 43 44 44 117.095 113.631 110.2352 110.2783 107.9985 127.1155 124.7538 116.5363 126.1726 109.8625 123.9551 109.9959 109.4766 105.9076 114.4606 109.7969 106.8153 122.6933 107.0995 130.1854 112.7266 109.1777 105.8721 111.811 108.0042 109.0153 110.5916 111.125 110.4608 109.017 109.3386 106.194 106.9494 133.2986 119.752 108.0846 130.1877 121.7277 119.2484 123.1951 117.5565 110.7701 110.8228 110.6246 107.624 108.7454 108.152 111.6265 110.3139 109.9479 108.4182 108.7911 107.6372 118.1276 120.1405 121.7319 117.9683 121.929 120.1023 124.4608 113.9956 121.5436 119.3613 119.8423 120.7734 119.2079 120.6465 120.1406 120.8799 121.2211 117.899 123.607 115.5938 120.7991 123.7285 115.6877 120.5836 111.4462 111.4461 105.3388 109.285 109.6217 109.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 17 17 17 8 8 8 28 28 28 6 6 6 28 28 28 11 11 14 14 5 5 14 14 5 5 5 11 11 11 22 22 21 21 3 3 3 7 7 7 3 3 6 6 2 2 5 5 24 24 5 5 5 10 10 10 5 5 9 9 2 2 2 13 13 13 25 25 25 2 2 2 9 9 9 25 25 25 7 7 15 15 7 7 11 11 3 3 10 10 6 6 19 19 6 6 18 18 10 10 35 35 11 11 36 36 1 1 15 15 12 12 37 37 12 12 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 17 17 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 11 11 11 11 14 14 14 14 14 14 21 21 22 22 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 15 20 42 43 44 5 12 24 5 12 24 9 13 25 9 13 25 6 7 6 7 10 16 10 16 32 33 34 32 33 34 18 40 19 41 2 12 24 2 12 24 9 10 9 10 18 19 18 19 18 19 8 26 27 8 26 27 11 15 11 15 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 16 3 16 17 35 17 35 20 36 20 36 21 37 21 37 22 38 22 38 1 20 1 20 17 39 17 39 16 39 16 39 4 40 4 40 4 41 4 -0.0198 179.944 61.1289 -61.2519 179.9363 -46.948 79.6407 -165.5337 77.4177 -155.9936 -41.168 61.5288 -173.5698 -56.342 -62.8137 62.0878 179.3156 178.1164 -0.7764 2.1667 -176.7261 0.6467 -179.2843 176.7158 -3.2151 103.8724 -135.5183 -16.9594 -71.4378 49.1716 167.7304 0.112 -179.719 -0.4487 179.3736 -161.8695 74.3972 -45.7034 16.875 -106.8583 133.0411 179.0464 0.587 0.124 -178.3354 54.5253 -125.5191 178.5361 -1.5083 -59.7165 120.2392 11.3551 132.5752 -109.8263 -170.5726 -49.3525 68.246 -0.179 179.8506 -178.4818 1.5479 -40.6235 -163.084 81.2205 -164.0752 73.4643 -42.2312 75.9859 -46.4746 -162.1701 -179.7797 -60.394 59.5578 -54.3461 65.0396 -175.0086 64.9978 -175.6165 -55.6646 -0.2896 179.6484 179.6855 -0.3765 -179.8425 0.1193 0.1902 -179.848 -179.7459 0.4552 0.3313 -179.4676 179.509 -2.2192 -0.4491 177.8227 -179.8159 0.9953 0.1404 -179.0484 179.9834 0.0222 0.0222 -179.939 -0.1126 179.9258 179.6901 -0.2715 179.9721 -0.065 -0.0629 179.8999 0.3375 -179.84 -177.9179 1.9047 0.3267 -179.4873 179.5197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:13,14,23,20,16,18,19,21,22,9,15,8,12,17,10,7,11,6,5,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3CC3CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2;s7s8;s7;s3s10;s6;s8;s3;s10;s11;s1s15;s12;s12;s16s17;s4s18;s4s19;s1;s6;s8;s9;s9;s2;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.861051 0.000000 5.522466 3.804578 0.000000 10.166453 5.015217 5.591182 0.000000 5.953776 2.469686 1.398709 5.137442 0.000000 7.429687 1.499657 2.591225 4.341305 1.502396 0.000000 5.043465 2.842627 2.285879 6.014645 1.399066 2.561129 0.000000 7.257632 1.500368 4.203529 5.380368 2.820642 2.500860 2.496653 0.000000 5.769981 2.544619 3.704008 6.326865 2.532997 3.044392 1.483126 1.554918 0.000000 3.700935 4.241867 2.300048 6.901392 2.283403 3.733911 1.431190 3.887629 2.635441 0.000000 4.128319 4.681427 1.408422 6.660533 2.274238 3.734693 2.308061 4.715411 3.764635 1.440555 0.000000 8.211991 2.447130 3.310479 2.818764 2.522691 1.523008 3.538498 3.136279 3.952187 4.613152 4.492066 0.000000 8.232537 2.455702 5.672477 6.382104 4.285813 3.820761 3.828855 1.530376 2.539804 5.145281 6.116082 4.403613 0.000000 6.610219 4.583650 1.465139 5.419095 2.548886 3.148920 3.701601 5.282665 5.048132 3.724109 2.560713 3.525757 6.745377 0.000000 2.461472 5.415702 3.632064 8.105950 3.679834 5.092302 2.610856 4.810311 3.344722 1.412307 2.467008 5.944029 5.855442 4.984865 0.000000 3.604579 6.087071 2.565030 7.680884 3.663983 5.083385 3.658234 6.107385 5.062465 2.493018 1.414276 5.744464 7.486143 3.193636 2.883177 0.000000 1.382756 6.606997 4.143466 8.906212 4.596527 6.084455 3.782758 6.122223 4.697178 2.384798 2.757147 6.875662 7.223139 5.271910 1.382228 2.433107 0.000000 9.601223 3.112102 4.519213 2.426027 3.801370 2.521238 4.858707 4.029608 5.117518 5.980005 5.795664 1.403036 4.999771 4.428647 7.324495 7.008227 8.256042 0.000000 7.798993 3.444820 3.424244 2.427000 2.887553 2.560428 3.648789 3.600760 4.156548 4.479461 4.355042 1.400174 4.940699 3.714859 5.684500 5.479609 6.523707 2.412872 0.000000 2.318232 6.913416 3.752199 8.737178 4.615103 6.104078 4.215936 6.693298 5.428191 2.816978 2.391547 6.813437 7.955715 4.552389 2.479590 1.375332 1.433655 8.140398 6.457805 0.000000 10.459672 4.377913 5.503272 1.359574 4.921309 3.807290 5.924619 5.058812 6.170734 6.964181 6.728805 2.415578 5.958413 5.277993 8.263664 7.850328 9.141132 1.402643 2.754426 8.979307 0.000000 8.898325 4.613302 4.679230 1.358141 4.281236 3.832856 5.018717 4.738813 5.431900 5.777142 5.583521 2.413823 5.913186 4.715785 6.908742 6.573862 7.673451 2.752722 1.404096 7.546065 2.326162 0.000000 1.446480 8.117172 6.393036 10.724865 6.544641 7.939147 5.408204 7.303001 5.775116 4.273323 5.074250 8.750161 8.053256 7.629877 2.865247 4.841314 2.419777 10.140051 8.348635 3.665516 11.012162 9.452741 0.000000 7.973497 2.127679 2.839410 4.797501 2.154425 1.126880 3.347311 3.431794 3.931971 4.357178 4.111384 2.160144 4.577176 2.993632 5.734768 5.347833 6.612908 2.689977 3.362388 6.472666 4.043911 4.502921 8.579922 0.000000 7.483063 2.119422 4.343412 4.563964 3.057606 2.704377 2.869180 1.122571 2.188834 4.161833 4.891538 2.766591 2.177802 5.330353 5.090874 6.248615 6.347514 3.671976 2.889792 6.863058 4.455452 3.862620 7.563401 3.768524 0.000000 5.514766 3.475817 4.362531 6.642999 3.334804 3.942862 2.141292 2.191212 1.107842 2.906813 4.187543 4.590270 2.895401 5.746362 3.242670 5.357584 4.600499 5.784842 4.495473 5.514638 6.678442 5.643168 5.333059 4.919737 2.433305 0.000000 5.810012 2.971315 4.264231 7.307577 3.180059 3.667937 2.129807 2.207316 1.109234 3.028351 4.212946 4.799574 2.674615 5.611186 3.507930 5.427311 4.844177 5.875976 5.174868 5.675148 7.028386 6.477082 5.693429 4.349170 3.104263 1.765429 0.000000 7.891291 1.027261 4.054356 5.956664 2.816289 2.075272 3.081580 2.084799 2.762408 4.388313 4.850960 3.312193 2.673765 4.844018 5.495009 6.214745 6.669970 3.884373 4.374346 6.998428 5.221366 5.583829 8.123483 2.289620 2.981751 3.805039 2.797872 0.000000 8.174305 3.420243 6.261851 6.843296 4.919126 4.655004 4.232086 2.178470 2.811994 5.411887 6.528181 5.105199 1.095131 7.428967 5.909605 7.841959 7.287748 5.775594 5.393420 8.161575 6.596156 6.279171 7.833852 5.516934 2.504776 2.735607 2.970890 3.703533 0.000000 8.277287 2.778979 5.937104 7.262789 4.591909 4.197985 4.079080 2.197847 2.805875 5.321743 6.320683 5.058705 1.095048 7.030449 5.957778 7.658256 7.312104 5.638171 5.741058 8.079373 6.724528 6.810296 8.053951 4.770473 3.112066 3.305812 2.491367 2.569853 1.768322 0.000000 9.251892 2.660153 6.243702 6.088294 4.846941 4.060604 4.646011 2.176549 3.501871 6.026946 6.866193 4.402008 1.099223 7.154619 6.844052 8.265818 8.195748 4.692215 5.050332 8.842730 5.547850 5.845629 9.118222 4.722812 2.530308 3.882414 3.714039 2.968247 1.769939 1.764526 0.000000 7.079060 4.800699 2.127131 6.116612 3.049893 3.460662 4.210207 5.703561 5.495542 4.270330 3.143687 4.079484 7.070143 1.105538 5.504479 3.681181 5.765689 4.795702 4.559107 5.013857 5.763397 5.573802 8.109067 2.955528 5.923379 6.320379 5.883552 4.854435 7.852006 7.210169 7.452854 0.000000 6.432216 5.606669 2.126838 5.914617 3.412563 4.174825 4.375720 6.171495 5.799510 4.079728 2.724544 4.387404 7.667730 1.104530 5.162866 2.867365 5.177669 5.291255 4.297016 4.222531 5.964869 5.135084 7.585618 4.092765 6.133191 6.371349 6.389053 5.897277 8.273458 7.985111 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4.168711 2.963787 4.460601 7.314227 1.107231 5.342756 3.346781 5.535542 5.491152 4.631509 4.700455 6.431486 5.751147 7.911393 3.340198 6.158616 6.425510 6.003780 5.089930 8.052399 7.390545 7.774006 0.000000 6.637537 5.508145 2.117963 5.792753 3.357853 4.069293 4.357897 6.106197 5.784605 4.117064 2.803532 4.231744 7.614982 1.105021 5.235915 3.021165 5.324738 5.379619 3.839240 4.397611 6.021592 4.761615 7.741122 4.015792 6.025681 6.348378 6.427074 5.838279 8.216805 7.932304 8.049620 1.794484 0.000000 7.615785 4.239993 2.110470 4.797542 2.709773 2.767207 4.050149 5.155254 5.239998 4.394238 3.423270 2.924329 6.576135 1.101189 5.749676 4.203135 6.218014 3.881503 3.047266 5.575655 4.686881 4.057377 8.523885 2.459386 5.131508 5.991952 5.869262 4.574693 7.341820 6.867853 6.846129 1.795572 1.780749 0.000000 2.794326 5.572836 4.489701 8.670314 4.249079 5.537209 2.966026 4.769103 3.222564 2.186854 3.468457 6.442735 5.605627 5.895752 1.093967 3.981633 2.192865 7.718646 6.361644 3.476213 8.700894 7.573891 2.582134 6.257779 5.100714 2.926172 3.232147 5.635806 5.432589 5.712111 6.644254 6.280294 6.218908 6.573044 0.000000 4.554077 6.655970 2.903331 7.974775 4.222328 5.508622 4.515277 6.905080 6.001142 3.491533 2.198295 6.103517 8.341896 2.963606 3.982712 1.095137 3.456583 7.430855 5.712493 2.171893 8.224480 6.783265 5.865680 5.607652 7.014600 6.393921 6.401194 6.783196 8.747209 8.510526 9.052768 3.010650 2.576823 4.040351 5.076677 0.000000 10.192679 2.791899 5.166163 3.431957 4.233002 2.744590 5.159733 3.842173 5.140495 6.439747 6.418571 2.179722 4.485840 5.257141 7.769616 7.709387 8.845399 1.094591 3.420519 8.822366 2.183780 3.854865 10.573180 2.752633 3.678525 5.860583 5.742645 3.410435 5.418909 4.948217 4.017861 5.809111 6.008974 4.370344 8.062193 7.980999 0.000000 7.009570 3.954840 2.740000 3.428341 2.584295 2.838535 3.304625 4.047987 4.156564 3.818457 3.517554 2.186153 5.513982 3.171392 4.995127 4.518738 5.715530 3.426760 1.095016 5.519655 3.857868 2.181522 7.633168 3.580950 3.464260 4.420632 5.174831 4.771968 5.938841 6.213380 5.792885 4.257157 3.255254 2.950132 5.566707 4.817856 4.345052 0.000000 2.535417 8.005350 4.715028 9.808176 5.684475 7.169264 5.338896 7.852729 6.569573 3.921541 3.421998 7.887445 9.123327 5.291855 3.446412 2.182838 2.168159 9.290812 7.440047 1.094031 10.116983 8.524647 3.993653 7.477768 8.021096 6.657138 6.785503 8.068432 9.268245 9.237282 10.015771 5.351843 4.998698 6.356595 4.353197 2.521464 9.829239 6.417461 0.000000 11.696272 5.033336 6.710694 2.091646 6.002031 4.737258 6.930787 5.681455 6.967434 8.085922 7.946091 3.442625 6.296674 6.589354 9.380134 9.113862 10.368444 2.185294 3.859327 10.253278 1.096084 3.301952 12.119978 4.900461 5.074519 7.421538 7.775275 5.828654 6.995346 7.010758 5.664582 7.327106 7.006350 5.598657 9.701657 9.266663 2.532311 4.953013 11.196043 0.000000 9.164458 5.719231 5.158630 2.088927 5.015043 4.783292 5.725473 5.794891 6.283739 6.277156 5.950792 3.440939 7.012391 5.162056 7.331739 6.752235 7.972618 3.856948 2.187310 7.718414 3.303646 1.096285 9.754363 5.389874 4.902130 6.366149 7.361705 6.671612 7.361003 7.896711 6.962299 6.231485 4.973441 4.635212 7.820202 6.861036 4.950300 2.523063 8.490195 4.172666 0.000000 2.132283 7.864046 6.412056 10.380049 6.414038 7.758154 5.212154 6.935058 5.443214 4.223113 5.180331 8.481766 7.670564 7.701694 2.861199 5.149338 2.772619 9.788320 8.135834 4.095461 10.620565 9.184144 1.108500 8.512206 7.093414 4.864295 5.482132 7.989943 7.279330 7.841394 8.695790 8.099557 7.764557 8.481806 2.370799 6.145658 10.243807 7.218774 4.497973 11.647273 9.195225 0.000000 2.132300 7.753176 6.416201 11.009955 6.414339 7.749513 5.213111 6.992698 5.432897 4.224798 5.182837 8.753667 7.626415 7.690189 2.863149 5.149927 2.773508 10.040527 8.664239 4.095466 11.054065 9.873616 1.108523 8.340676 7.418412 5.129378 5.136825 7.642691 7.356974 7.540486 8.712729 7.860997 7.924140 8.522514 2.373189 6.144330 10.335106 7.808056 4.496772 12.057788 10.049620 1.808110 0.000000 2.048088 9.226704 7.445399 11.928059 7.647966 9.064167 6.526401 8.432293 6.887138 5.366431 6.098366 9.911533 9.155236 8.615321 3.953278 5.729044 3.332870 11.253703 9.601092 4.429924 12.148551 10.700635 1.100265 9.687556 8.701321 6.455952 6.759166 9.219886 8.820031 9.182660 10.216744 8.830088 8.634641 9.516580 3.675298 6.601803 11.670228 8.642825 4.458447 13.190660 10.703614 1.805129 1.805188 0.000000 0.4630904 0.1498028 0.1281321 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= 262 262 262 262 262 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14174 LenP2D= 44792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.442115332111 -974.534918574826 -0.092803242714 -974.708816551356 -0.173897976530 -974.235631338778 0.473185212578 -974.723115806721 -0.487484467943 -974.775323661061 -0.052207854339 -974.775825622148 -0.000501961087 -974.775872324438 -0.000046702290 -974.775884130174 -0.000011805736 -974.775825121214 0.000059008960 -974.775825089767 0.000000031446 -974.775825638499 -0.000000548731 -974.775825845407 -0.000000206909 -974.775825886394 -0.000000040986 -974.775825888084 -0.000000001690 -974.775825888239 -0.000000000155 -974.775825888316 -0.000000000076 -974.775825888241 0.000000000074 -974.775825888 18 9.705831813653e+02 -6.031972236973e+03 2.204547986670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78340020e-01 6.09353796e-01 -8.76018591e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012354220 -0.001747961 0.003119111 0.002341355 -0.003999739 0.002941562 0.000336731 -0.007954818 0.002960230 -0.007417586 -0.005192068 0.008465355 0.007260157 0.006015441 0.000102968 -0.000744349 -0.001888280 -0.008507606 -0.003007177 -0.009325110 -0.002541490 -0.003072754 0.002599135 0.000833482 0.000491848 0.007749457 0.004195653 -0.004824471 -0.010485717 -0.004937875 -0.002369797 0.003230827 -0.000110788 0.003727350 -0.000403787 -0.009947326 -0.008519421 0.000083327 0.004492080 -0.001091472 -0.000716411 -0.002444702 -0.009064299 0.006955427 -0.000489155 -0.022274841 -0.003614208 -0.007453617 0.009728787 -0.022197074 -0.003815829 -0.006180007 0.000682836 -0.000322667 0.004304702 -0.001658054 0.006489648 0.008779412 0.008929061 0.005379196 -0.005211256 0.000098061 -0.001221513 -0.001758158 -0.001580187 0.005218406 0.009571360 -0.010144568 -0.000213913 -0.000193216 0.004821263 0.008763160 0.003032912 0.003172896 -0.008415266 -0.000864033 0.001171246 0.001387299 -0.001904559 0.003402547 -0.001321754 0.001248603 0.003653135 -0.004002431 0.003706507 0.002905177 0.005126269 0.004946141 0.001086731 -0.006684200 -0.003581446 -0.000806606 0.000331513 -0.000389904 -0.001323897 -0.001498239 0.000674708 0.002603289 0.000776382 0.002072267 0.001200115 0.000019967 0.003325841 0.007097193 0.003077402 0.000544062 -0.006094765 -0.001913903 -0.000935138 0.001304340 -0.004599237 0.003515925 -0.000779858 -0.000175469 0.003017395 -0.001289002 0.000545341 -0.000113612 -0.000281882 -0.000011893 -0.000181559 0.000015917 0.000051672 -0.003416181 0.006042824 0.006825114 -0.000361714 0.009137124 -0.003441152 0.002496664 0.007526625 0.002968217 0.022274841 0.005384159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.784285497872 -974.784312387655 -0.000026889783 -974.784312346455 0.000000041201 -974.784312419287 -0.000000072832 -974.784312428773 -0.000000009486 -974.784312430380 -0.000000001607 -974.784312430460 -0.000000000081 -974.784312430485 -0.000000000025 -974.784312430 8 9.699184585356e+02 -5.997128101963e+03 2.187497597132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85936 0.94474 0.90381 1.07767 1.08297 1.26768 0.30221 0.26289 0.43768 1.15944 0.83086 0.83902 0.78023 1.20632 0.88739 0.92585 0.45880 0.09660 0.10159 1.15913 0.83104 0.81461 0.74181 0.98378 0.98141 1.12987 0.12720 0.09948 0.36530 1.15982 0.83031 0.89520 0.74436 1.04655 0.88099 0.97986 0.09152 0.20599 0.17027 1.17432 0.81384 0.74652 0.38597 0.90993 0.81604 0.85547 -0.09323 0.03644 0.19800 1.17430 0.81390 0.71953 0.70001 0.87968 0.80822 0.92690 0.10527 0.06239 0.20357 1.17425 0.81387 0.73565 0.43219 0.88672 0.89343 0.84663 -0.09773 -0.00365 0.19246 1.17438 0.81411 0.72912 0.56083 0.85975 0.86993 0.84853 0.07972 0.03666 0.13203 1.17426 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0.78871 0.82904 0.17015 0.19172 0.14717 1.17443 0.81414 0.76634 0.51010 0.86901 0.81700 0.89390 0.11139 0.21113 0.19050 1.17435 0.81432 0.74779 0.68424 0.95759 0.74514 0.93270 0.22109 0.08285 0.17652 0.51240 0.24364 0.51734 0.23637 0.51152 0.27218 0.51102 0.28008 0.50603 0.24521 0.51004 0.27696 0.51004 0.29000 0.50960 0.24920 0.51044 0.25018 0.51037 0.25214 0.51181 0.23671 0.51528 0.23635 0.51579 0.24928 0.51180 0.23524 0.51239 0.22770 0.51171 0.24149 0.51666 0.24509 0.51662 0.24403 0.51200 0.27069 0.51201 0.27115 0.51339 0.24468 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.271338 -0.286129 -0.233636 -0.004866 0.156710 -0.393777 0.126195 -0.105059 -0.515624 0.212692 0.167784 0.453527 -0.732324 -0.664547 -0.588398 -0.339379 0.310104 -0.304000 -0.326216 -0.362129 -0.348482 -0.357954 -0.536588 0.243964 0.246291 0.216306 0.208897 0.248756 0.213005 0.199965 0.241207 0.239387 0.237493 0.251483 0.248376 0.234931 0.252957 0.259914 0.246803 0.238257 0.239355 0.217311 0.216843 0.241935 0.00000 5.24021889e-01 6.50063829e-01 -9.50030963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3319 1.6523 -2.4147 3.2148 -154.1007 -123.8841 -134.2924 3.5128 14.8361 6.9624 -16.6750 13.5416 3.1334 3.5128 14.8361 6.9624 78.9637 -35.6898 -16.2911 36.9113 82.9508 -35.6810 12.3361 -3.1465 -10.8673 4.8898 -8471.9924 -2394.1059 -829.0951 125.3870 452.3263 17.9166 32.9893 38.2502 -2.9161 -1792.8783 -1634.7000 -521.8847 168.5073 0.2654 27.6625 0 -974.7843124 6.712E-9 2.043E-5 -12.3974463,10.0678547,2.3295916,2.6117166,11.0302879,5.1763721 C01 [X(C19H21N3O1)] 0.5240219 0.6500638 -0.950031 @ -0.000049505 -0.000039190 -0.000019042 0.000011562 -0.000036387 0.000009669 -0.000018541 0.000003216 0.000034735 0.000014506 0.000014007 -0.000003492 0.000009480 -0.000035198 -0.000037867 0.000010453 0.000041176 -0.000010494 0.000011802 0.000013283 -0.000002662 -0.000011137 0.000024870 0.000010742 -0.000009743 -0.000010225 0.000007774 -0.000050637 -0.000011861 -0.000023140 0.000004315 0.000037590 0.000021794 -0.000009436 -0.000020299 -0.000004271 0.000009891 -0.000012355 -0.000009915 0.000010347 -0.000002622 -0.000028191 0.000044694 -0.000034972 -0.000003614 0.000068995 -0.000008013 0.000028789 0.000058792 0.000067295 0.000029517 -0.000016816 0.000006891 0.000009101 0.000017258 0.000012246 0.000004419 -0.000077128 -0.000059846 -0.000038427 -0.000002930 -0.000019787 0.000008632 -0.000030501 -0.000007980 0.000002803 0.000011422 0.000017648 0.000008092 -0.000010512 0.000012698 0.000004836 0.000007320 0.000004382 0.000002211 0.000014142 0.000001642 -0.000000602 -0.000006792 0.000003743 -0.000004531 0.000002728 0.000003025 -0.000007609 -0.000002036 0.000001662 0.000008556 0.000009880 0.000008118 0.000000201 -0.000005729 -0.000005520 0.000002016 -0.000001121 0.000005078 0.000006290 -0.000008030 -0.000000136 0.000002875 -0.000003465 0.000001425 -0.000001057 -0.000003432 0.000011150 0.000003111 -0.000019313 -0.000002583 -0.000007766 0.000005940 0.000006354 -0.000007755 -0.000000827 -0.000000949 0.000000549 0.000017381 0.000010222 0.000006679 0.000000824 0.000007477 -0.000000185 0.000002154 0.000004265 0.000001454 -0.000003940 -0.000004182 0.000002667 -0.000002209 -0.000002344 -0.000005537 -0.000000110 -0.000005013 -0.000001352 286.22279999999984 AuxInfo=1/0/N:13,14,23,20,16,18,19,21,22,9,15,8,12,17,10,7,11,6,5,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3CC3CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2;s7s8;s7;s3s10;s6;s8;s3;s10;s11;s1s15;s12;s12;s16s17;s4s18;s4s19;s1;s6;s8;s9;s9;s2;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000218511 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:13,14,23,20,16,18,19,21,22,9,15,8,12,17,10,7,11,6,5,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3CC3CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2;s7s8;s7;s3s10;s6;s8;s3;s10;s11;s1s15;s12;s12;s16s17;s4s18;s4s19;s1;s6;s8;s9;s9;s2;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32708.inp" -scrdir="/scratch/" chk=000218511-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 000218511 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000085 0.000026 0.019419 0.006944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1864.9277104960 272 636 272 82 82 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 0 286.22279999999984 AuxInfo=1/0/N:13,14,23,20,16,18,19,21,22,9,15,8,12,17,10,7,11,6,5,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3CC3CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2;s7s8;s7;s3s10;s6;s8;s3;s10;s11;s1s15;s12;s12;s16s17;s4s18;s4s19;s1;s6;s8;s9;s9;s2;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919573 0.000000 5.598568 3.805350 0.000000 10.398089 5.091798 5.723318 0.000000 6.023608 2.466400 1.409279 5.245784 0.000000 7.510828 1.496460 2.607545 4.406995 1.514508 0.000000 5.109968 2.842637 2.297572 6.125688 1.397887 2.571541 0.000000 7.354089 1.495592 4.238831 5.463876 2.841246 2.504086 2.526591 0.000000 5.849419 2.546879 3.740081 6.417126 2.552309 3.059433 1.509960 1.563149 0.000000 3.760503 4.250977 2.302987 7.045338 2.288666 3.753719 1.447160 3.939099 2.682210 0.000000 4.206984 4.678304 1.406424 6.812059 2.277931 3.748065 2.318989 4.756449 3.803768 1.438604 0.000000 8.343946 2.481158 3.363704 2.865567 2.570162 1.542053 3.586906 3.176046 3.996264 4.677405 4.551779 0.000000 8.340649 2.471722 5.717362 6.437841 4.318327 3.834611 3.875189 1.536997 2.567317 5.213367 6.168796 4.436628 0.000000 6.666547 4.595157 1.463499 5.640801 2.572351 3.187085 3.716485 5.334219 5.089239 3.717618 2.542937 3.632830 6.797215 0.000000 2.497094 5.436959 3.643569 8.265430 3.694881 5.122550 2.634477 4.874900 3.399101 1.422321 2.474544 6.019634 5.941036 4.980783 0.000000 3.694419 6.079662 2.557179 7.844646 3.665713 5.092974 3.669643 6.150424 5.103944 2.490772 1.412959 5.802454 7.541127 3.155514 2.887675 0.000000 1.411806 6.658288 4.187778 9.113778 4.648095 6.149242 3.841931 6.219728 4.783017 2.429676 2.801106 6.988766 7.337411 5.289135 1.410317 2.464987 0.000000 9.732132 2.994487 4.699188 2.450764 3.876568 2.553971 4.847942 3.826079 4.992720 6.035827 5.938919 1.417390 4.726556 4.773415 7.367722 7.184819 8.382711 0.000000 8.003616 3.641305 3.369706 2.452294 2.950266 2.601446 3.828289 3.928513 4.438775 4.620499 4.375712 1.414581 5.284803 3.604104 5.866974 5.461444 6.689991 2.421810 0.000000 2.382225 6.931045 3.773374 8.931005 4.640655 6.140579 4.245381 6.759125 5.485069 2.828521 2.415141 6.900720 8.034682 4.545608 2.477592 1.405089 1.428721 8.306985 6.521432 0.000000 10.629713 4.324003 5.686062 1.369813 5.010816 3.850369 5.948583 4.930431 6.095926 7.051074 6.892558 2.441411 5.752606 5.626253 8.343261 8.051055 9.302397 1.410850 2.763696 9.177228 0.000000 9.142114 4.777897 4.697547 1.365339 4.365655 3.883283 5.186875 5.006317 5.669320 5.937675 5.662167 2.441030 6.200007 4.722173 7.110172 6.628583 7.877987 2.761086 1.415438 7.670689 2.326300 0.000000 1.460747 8.128679 6.434318 10.902944 6.570816 7.973799 5.429559 7.346778 5.801018 4.298885 5.121715 8.833999 8.110125 7.659021 2.878436 4.911543 2.450631 10.168479 8.566725 3.722269 11.083592 9.697440 0.000000 8.051495 2.094327 2.852922 4.832810 2.160788 1.111367 3.351263 3.408598 3.938363 4.369314 4.119180 2.145837 4.563787 3.011398 5.757444 5.351047 6.669867 2.804970 3.280337 6.503609 4.129797 4.457371 8.612559 0.000000 7.598004 2.090652 4.370893 4.642235 3.059666 2.673652 2.885187 1.107986 2.177546 4.214349 4.936014 2.779834 2.167885 5.395169 5.163091 6.302040 6.458522 3.410124 3.267729 6.943929 4.282734 4.172340 7.626018 3.712037 0.000000 5.635288 3.468617 4.401062 6.701651 3.346858 3.939273 2.171837 2.191585 1.108996 2.981209 4.247368 4.607096 2.917501 5.796976 3.342214 5.429494 4.728787 5.601088 4.793688 5.608540 6.542257 5.892799 5.403415 4.910866 2.413943 0.000000 5.877573 2.976324 4.315276 7.400064 3.216175 3.701397 2.165844 2.198104 1.112141 3.078524 4.259907 4.854270 2.680006 5.650101 3.560132 5.474333 4.924903 5.765544 5.444261 5.731094 6.960852 6.708215 5.704245 4.380770 3.080181 1.776140 0.000000 7.947825 1.032247 4.058261 6.031986 2.826033 2.091288 3.097845 2.091038 2.789029 4.403492 4.847671 3.351107 2.700058 4.831062 5.521400 6.202193 6.720136 3.808874 4.541563 7.010837 5.188547 5.728640 8.137195 2.275802 2.964286 3.828679 2.829291 0.000000 8.218951 3.441008 6.289203 6.972252 4.932930 4.673942 4.237929 2.188327 2.779285 5.436206 6.551039 5.175757 1.105251 7.480140 5.940370 7.867355 7.349095 5.539518 5.814941 8.198627 6.436486 6.663228 7.819566 5.506887 2.548344 2.703227 2.877901 3.711779 0.000000 8.414045 2.736620 5.959140 7.283219 4.604382 4.172209 4.132298 2.190976 2.866749 5.400265 6.364883 5.052768 1.107879 7.028923 6.071010 7.705134 7.446696 5.347596 6.026096 8.163011 6.497656 7.044318 8.155746 4.706946 3.095997 3.394637 2.544346 2.527173 1.786183 0.000000 9.355776 2.724846 6.299380 6.093435 4.892550 4.095716 4.695141 2.184905 3.526934 6.094568 6.923624 4.424717 1.103159 7.228552 6.924021 8.323678 8.306513 4.377387 5.360680 8.922267 5.283804 6.090042 9.166243 4.743488 2.484290 3.871258 3.741689 3.062390 1.795048 1.790491 0.000000 6.866003 5.068099 2.135937 6.576075 3.207195 3.778861 4.267960 5.932483 5.625409 4.168712 2.963787 4.460601 7.314227 1.107231 5.342756 3.346781 5.535542 5.491152 4.631509 4.700455 6.431486 5.751147 7.911394 3.340198 6.158616 6.425510 6.003781 5.089930 8.052399 7.390545 7.774006 0.000000 6.637537 5.508145 2.117962 5.792754 3.357853 4.069293 4.357897 6.106197 5.784605 4.117064 2.803532 4.231743 7.614983 1.105021 5.235915 3.021165 5.324738 5.379618 3.839240 4.397611 6.021592 4.761616 7.741122 4.015792 6.025680 6.348377 6.427074 5.838279 8.216806 7.932304 8.049620 1.794484 0.000000 7.615785 4.239993 2.110470 4.797542 2.709773 2.767207 4.050149 5.155254 5.239998 4.394238 3.423270 2.924328 6.576135 1.101190 5.749676 4.203135 6.218014 3.881502 3.047266 5.575655 4.686881 4.057377 8.523885 2.459386 5.131507 5.991951 5.869262 4.574693 7.341820 6.867852 6.846129 1.795572 1.780749 0.000000 2.794326 5.572835 4.489701 8.670314 4.249079 5.537209 2.966025 4.769102 3.222564 2.186855 3.468457 6.442735 5.605626 5.895752 1.093967 3.981633 2.192865 7.718646 6.361644 3.476213 8.700893 7.573891 2.582134 6.257778 5.100714 2.926172 3.232147 5.635806 5.432589 5.712110 6.644254 6.280294 6.218908 6.573044 0.000000 4.554077 6.655969 2.903331 7.974774 4.222328 5.508622 4.515276 6.905080 6.001142 3.491533 2.198294 6.103517 8.341896 2.963606 3.982711 1.095136 3.456584 7.430854 5.712493 2.171894 8.224479 6.783265 5.865680 5.607652 7.014599 6.393921 6.401193 6.783195 8.747208 8.510524 9.052767 3.010650 2.576822 4.040351 5.076677 0.000000 10.192679 2.791900 5.166163 3.431957 4.233002 2.744589 5.159733 3.842173 5.140494 6.439747 6.418570 2.179721 4.485840 5.257141 7.769616 7.709386 8.845399 1.094592 3.420519 8.822366 2.183780 3.854865 10.573180 2.752633 3.678524 5.860583 5.742645 3.410435 5.418909 4.948217 4.017861 5.809111 6.008974 4.370343 8.062193 7.980998 0.000000 7.009570 3.954841 2.740000 3.428341 2.584295 2.838535 3.304626 4.047988 4.156564 3.818457 3.517554 2.186153 5.513983 3.171391 4.995128 4.518739 5.715530 3.426759 1.095016 5.519656 3.857868 2.181522 7.633168 3.580950 3.464260 4.420632 5.174832 4.771969 5.938842 6.213380 5.792886 4.257157 3.255254 2.950131 5.566707 4.817855 4.345051 0.000000 2.535418 8.005349 4.715027 9.808176 5.684474 7.169264 5.338896 7.852729 6.569573 3.921541 3.421998 7.887444 9.123327 5.291854 3.446411 2.182838 2.168159 9.290812 7.440047 1.094032 10.116982 8.524647 3.993653 7.477768 8.021096 6.657137 6.785503 8.068431 9.268245 9.237281 10.015771 5.351843 4.998697 6.356595 4.353197 2.521464 9.829239 6.417461 0.000000 11.696272 5.033336 6.710694 2.091646 6.002031 4.737258 6.930788 5.681456 6.967433 8.085922 7.946091 3.442626 6.296675 6.589355 9.380135 9.113863 10.368444 2.185294 3.859327 10.253279 1.096084 3.301952 12.119978 4.900461 5.074519 7.421538 7.775275 5.828654 6.995346 7.010758 5.664582 7.327106 7.006351 5.598657 9.701657 9.266663 2.532311 4.953013 11.196043 0.000000 9.164458 5.719231 5.158630 2.088927 5.015043 4.783292 5.725474 5.794891 6.283739 6.277156 5.950791 3.440940 7.012391 5.162056 7.331740 6.752235 7.972618 3.856948 2.187310 7.718414 3.303646 1.096286 9.754363 5.389875 4.902130 6.366149 7.361706 6.671613 7.361004 7.896711 6.962300 6.231485 4.973441 4.635213 7.820202 6.861036 4.950300 2.523063 8.490194 4.172667 0.000000 2.132283 7.864046 6.412057 10.380050 6.414039 7.758154 5.212155 6.935059 5.443215 4.223113 5.180331 8.481766 7.670564 7.701694 2.861200 5.149338 2.772619 9.788320 8.135835 4.095461 10.620566 9.184145 1.108500 8.512206 7.093415 4.864296 5.482133 7.989944 7.279331 7.841394 8.695792 8.099558 7.764557 8.481806 2.370800 6.145658 10.243808 7.218775 4.497974 11.647274 9.195225 0.000000 2.132300 7.753176 6.416202 11.009955 6.414339 7.749514 5.213111 6.992698 5.432898 4.224799 5.182837 8.753667 7.626415 7.690189 2.863149 5.149928 2.773508 10.040527 8.664239 4.095466 11.054066 9.873617 1.108523 8.340676 7.418412 5.129378 5.136825 7.642691 7.356974 7.540486 8.712729 7.860997 7.924141 8.522514 2.373189 6.144331 10.335106 7.808057 4.496773 12.057788 10.049620 1.808110 0.000000 2.048088 9.226703 7.445400 11.928060 7.647966 9.064168 6.526402 8.432294 6.887138 5.366432 6.098366 9.911533 9.155236 8.615321 3.953278 5.729044 3.332870 11.253703 9.601092 4.429924 12.148552 10.700636 1.100265 9.687556 8.701322 6.455953 6.759166 9.219886 8.820031 9.182659 10.216744 8.830089 8.634641 9.516581 3.675299 6.601803 11.670227 8.642826 4.458447 13.190661 10.703615 1.805129 1.805188 0.000000 C19H21N3O 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 0 286.22279999999984 AuxInfo=1/0/N:13,14,23,20,16,18,19,21,22,9,15,8,12,17,10,7,11,6,5,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3CC3CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2;s7s8;s7;s3s10;s6;s8;s3;s10;s11;s1s15;s12;s12;s16s17;s4s18;s4s19;s1;s6;s8;s9;s9;s2;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4630904 0.1498028 0.1281321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14174 LenP2D= 44792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.468779742628 -974.554309097686 -0.085529355058 -974.718690170959 -0.164381073273 -974.243856828199 0.474833342761 -974.730749064337 -0.486892236138 -974.783848872340 -0.053099808003 -974.784326434119 -0.000477561779 -974.784381526131 -0.000055092013 -974.784392781372 -0.000011255241 -974.784304511021 0.000088270351 -974.784304262187 0.000000248834 -974.784305004091 -0.000000741904 -974.784305133178 -0.000000129087 -974.784305179770 -0.000000046592 -974.784305181728 -0.000000001958 -974.784305181900 -0.000000000172 -974.784305181887 0.000000000013 -974.784305181936 -0.000000000048 -974.784305182 18 9.699185224532e+02 -5.997128167016e+03 2.187497628884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448821. 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= 37128 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= 1.56D-14 1.00D-09 XBig12= 6.26D+02 1.28D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.85D+02 2.25D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 9.91D-01 7.33D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 7.11D-04 2.26D-03. 87 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.20D-07 2.52D-05. 10 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 8.22D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.44D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.218 -2.816 217.438 15.413 -0.591 158.825 555.891 -13.431 400.593 50.272 -8.242 304.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5186.600S 2017-11-29T03:29:37.000+01:00 -18.78145 -14.04602 -13.99606 -13.99187 -9.95632 -9.95227 -9.94403 -9.94258 -9.93433 -9.93362 -9.93194 -9.93186 -9.93127 -9.92773 -9.91377 -9.91225 -9.90544 -9.90157 -9.89937 -9.89730 -9.89561 -9.89501 -9.88650 -0.95606 -0.90320 -0.86135 -0.84169 -0.76699 -0.74476 -0.73291 -0.70069 -0.69047 -0.68219 -0.66653 -0.65277 -0.63339 -0.60812 -0.59523 -0.57145 -0.55626 -0.54107 -0.52878 -0.52316 -0.49863 -0.47044 -0.45976 -0.45830 -0.44574 -0.43039 -0.42212 -0.42166 -0.41359 -0.40864 -0.40421 -0.40289 -0.39957 -0.38310 -0.38024 -0.37784 -0.36558 -0.36400 -0.35861 -0.35031 -0.34620 -0.34420 -0.33893 -0.33605 -0.31865 -0.31636 -0.31022 -0.30391 -0.29747 -0.29412 -0.27218 -0.25213 -0.24745 -0.23927 -0.23554 -0.19963 -0.18831 -0.17433 -0.16831 -0.06264 -0.04913 -0.04062 -0.00079 0.02692 0.05099 0.05682 0.07096 0.07724 0.08018 0.09014 0.09542 0.09871 0.10211 0.11016 0.11483 0.11907 0.12513 0.12875 0.13053 0.13477 0.14484 0.14852 0.15076 0.15226 0.15879 0.16074 0.16461 0.17253 0.17524 0.17884 0.18490 0.18552 0.19306 0.19471 0.19954 0.20347 0.20818 0.21170 0.22446 0.22764 0.23684 0.23761 0.24454 0.24868 0.25770 0.26356 0.27316 0.27541 0.28298 0.28476 0.28718 0.29090 0.29585 0.29927 0.30195 0.30529 0.31604 0.31939 0.32277 0.32846 0.33239 0.33476 0.34361 0.35090 0.35728 0.36582 0.36892 0.37222 0.37580 0.37827 0.38712 0.39331 0.39457 0.40486 0.41046 0.41394 0.41686 0.42541 0.43059 0.43509 0.44730 0.45088 0.45836 0.46400 0.47557 0.48033 0.48896 0.50368 0.51210 0.51422 0.51839 0.53100 0.53953 0.54714 0.56978 0.57364 0.58718 0.58923 0.60631 0.61198 0.62274 0.63186 0.63929 0.64721 0.66479 0.66584 0.67522 0.69138 0.69964 0.71388 0.71696 0.73620 0.74099 0.76240 0.78818 0.79987 0.82640 0.83766 0.85236 0.86479 0.87580 0.88364 0.90861 0.92345 0.93929 0.94075 0.95173 0.95859 0.97005 0.97628 0.99685 1.01791 1.02418 1.03108 1.05358 1.05641 1.06839 1.06960 1.07674 1.08981 1.09723 1.10164 1.12066 1.13531 1.13938 1.14823 1.16284 1.16947 1.17876 1.19154 1.20189 1.21963 1.23206 1.26536 1.28060 1.28398 1.31818 1.35079 1.39068 1.44213 1.46052 1.50661 1.53777 1.57292 1.58453 1.81066 22.31640 22.39462 22.51452 22.51880 22.52009 22.54226 22.56255 22.58309 22.59231 22.62559 22.64859 22.66321 22.68124 22.69220 22.71441 22.72261 22.74072 22.77814 22.83922 31.51213 31.51625 31.56871 41.57239 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.271337 -0.286156 -0.233557 -0.004867 0.156567 -0.393742 0.126344 -0.104918 -0.515704 0.212743 0.167709 0.453450 -0.732370 -0.664554 -0.588402 -0.339416 0.310077 -0.303970 -0.326193 -0.362106 -0.348475 -0.357941 -0.536588 0.243977 0.246258 0.216301 0.208881 0.248759 0.213004 0.199968 0.241212 0.239389 0.237496 0.251491 0.248384 0.234936 0.252940 0.259921 0.246794 0.238256 0.239352 0.217311 0.216843 0.241933 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 O N N N C C C C C C C C C C C C C C C C C C C -0.271337 -0.037397 -0.233557 -0.004867 0.156567 -0.149765 0.126344 0.141340 -0.090522 0.212743 0.167709 0.453450 -0.078186 0.063822 -0.340018 -0.104480 0.310077 -0.051031 -0.066272 -0.115311 -0.110219 -0.118589 0.139498 0.00000 4.94294712e-01 6.59027705e-01 -9.59668156e-01 3.20218133e+02 -2.81630149e+00 2.17438352e+02 1.54127403e+01 -5.91378256e-01 1.58825126e+02 -6.4242 -5.4037 -0.0008 -0.0006 0.0005 4.7457 28.4931 30.8168 49.1334 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 28.4766 30.7805 49.1097 69.5079 76.1603 94.9456 116.5868 124.7701 137.2704 170.3770 179.5031 206.8255 211.3276 226.4226 247.0405 252.6134 265.8507 292.4952 312.5527 325.5481 353.4340 370.2471 389.8753 432.1306 443.0061 455.7291 480.2854 492.3186 530.0693 575.0377 590.5480 610.8053 621.1353 640.5050 658.3747 667.7387 692.3652 722.3746 740.7411 747.5634 773.2760 780.5109 801.7445 823.3767 843.4222 855.4254 884.7658 888.7694 904.1257 921.3443 932.9195 959.1195 965.9259 970.6712 976.7639 995.3479 1014.1584 1058.2065 1063.4651 1075.3809 1085.1834 1108.7452 1112.0415 1115.9924 1118.4944 1134.8999 1140.1188 1150.2870 1164.3185 1179.4632 1193.6328 1212.4539 1219.7528 1238.7103 1256.7041 1269.6738 1289.7159 1305.7478 1311.9928 1328.0421 1331.9939 1338.4537 1368.0957 1390.2790 1398.2621 1409.0510 1418.5144 1428.4298 1439.2892 1448.7438 1458.7075 1462.2454 1462.8863 1471.5289 1473.3454 1473.9548 1476.4276 1478.6591 1482.1201 1495.9341 1554.9084 1573.4421 1582.3816 1587.1120 1628.2686 2936.3998 2949.6501 2950.4451 2972.3703 2974.7010 2985.8311 3005.0403 3033.0850 3052.1535 3067.3353 3095.4034 3107.3228 3118.6094 3126.9547 3130.3789 3139.3842 3154.5562 3155.0604 3161.5526 3170.5654 3401.4058 4.9213 3.9536 4.4560 3.5571 2.6311 1.4049 3.8866 4.6852 2.1026 2.6063 3.9903 2.3803 2.3969 1.1613 2.6865 2.2560 3.2078 3.0036 4.3010 3.7401 4.2203 2.5020 6.4036 2.9266 4.0703 2.0596 4.2857 4.9680 4.7157 4.5068 3.3926 3.9551 3.9134 4.0854 6.4303 5.9977 2.8773 5.3091 3.9418 3.6207 2.4918 4.5665 1.5099 1.6312 1.6601 3.6751 2.2494 1.2884 1.6040 1.6130 1.3258 4.0584 2.7118 1.9039 1.4872 3.2306 5.6688 3.4089 2.1071 1.9619 1.6298 1.9825 1.2626 1.8123 1.4044 1.3075 2.1127 1.6547 2.3854 1.4444 1.8555 2.5194 1.3239 1.7701 1.9565 1.4360 1.4840 3.6632 2.1999 1.4747 1.6947 1.3146 3.5273 1.2414 2.0176 3.7497 5.8858 1.3423 1.1944 1.5048 1.1019 1.0508 1.8905 1.2578 1.0734 1.1065 1.1698 2.1857 2.0788 1.1470 7.4934 7.4527 5.5444 7.7390 7.4053 1.0638 1.0335 1.0822 1.0385 1.0402 1.0858 1.0920 1.1034 1.0988 1.0971 1.0996 1.0979 1.0986 1.0876 1.0896 1.0887 1.0954 1.0909 1.0971 1.0956 1.0742 0.0024 0.0022 0.0063 0.0101 0.0090 0.0075 0.0311 0.0430 0.0233 0.0446 0.0758 0.0600 0.0631 0.0351 0.0966 0.0848 0.1336 0.1514 0.2476 0.2335 0.3106 0.2021 0.5735 0.3220 0.4707 0.2520 0.5825 0.7095 0.7807 0.8780 0.6971 0.8694 0.8896 0.9875 1.6422 1.5756 0.8126 1.6323 1.2743 1.1922 0.8779 1.6391 0.5718 0.6516 0.6958 1.5845 1.0375 0.5996 0.7725 0.8067 0.6798 2.1997 1.4907 1.0569 0.8360 1.8857 3.4352 2.2491 1.4040 1.3367 1.1308 1.4359 0.9200 1.3298 1.0352 0.9922 1.6181 1.2900 1.9053 1.1839 1.5576 2.1821 1.1605 1.6002 1.8205 1.3640 1.4544 3.6798 2.2311 1.5324 1.7715 1.3876 3.8898 1.4137 2.3242 4.3864 6.9778 1.6136 1.4578 1.8608 1.3814 1.3237 2.3836 1.6048 1.3728 1.4164 1.5024 2.8156 2.6905 1.5123 10.6743 10.8709 8.1794 11.4855 11.5676 5.4045 5.2979 5.5504 5.4058 5.4230 5.7031 5.8098 5.9809 6.0309 6.0815 6.2075 6.2457 6.2955 6.2655 6.2909 6.3216 6.4223 6.3981 6.4609 6.4887 7.3221 0.1297 0.1689 0.9604 2.9321 2.5316 0.0571 0.4833 3.0209 1.0840 5.3035 0.2669 3.1273 3.8477 0.3962 0.1704 0.6500 2.2929 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