Gaussian 09 GINC-KIMIK2025 CBGUSER 000273903 EM64L-G09RevD.01 12-Mar-2018 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 316.18099999999976 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,20,21,24,19,23,22,18,9,8,7,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(20,21,22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:44OO1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;s9;s10;s11;s12;s13;s14s15;s9;s1s2;s18;s19;s19;s7s21;s8s20;s22s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13029.inp" -scrdir="/scratch/" chk=000273903.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 000273903 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 24 9 18 18 7 8 7 8 22 23 10 11 17 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 16 35 36 37 38 39 40 41 19 20 21 23 42 22 43 24 24 44 1.5091 1.3539 1.2105 1.2174 1.2163 1.2165 1.2169 1.4839 1.4851 1.5303 1.5363 1.5237 1.5319 1.1109 1.1142 1.5347 1.1149 1.1069 1.5354 1.1099 1.1087 1.5356 1.1092 1.1073 1.5359 1.1076 1.1118 1.5355 1.108 1.1092 1.1082 1.1073 1.0959 1.1014 1.0965 1.4965 1.4016 1.4002 1.4044 1.1042 1.4049 1.1035 1.4013 1.4014 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 5 4 4 6 1 1 1 10 10 11 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 16 16 35 14 14 14 15 15 37 9 9 9 39 39 40 1 1 2 18 18 20 19 19 23 19 19 22 7 7 21 8 8 20 22 22 23 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 5 22 22 6 23 23 10 11 17 11 17 17 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 2 19 19 20 21 21 23 42 42 22 43 43 21 24 24 20 24 24 23 44 44 121.5727 125.8097 117.0191 117.1711 125.9106 117.0867 117.0027 108.7879 98.8973 107.1973 116.3631 111.8744 112.486 116.1551 108.2885 108.7667 109.397 108.1951 105.5217 113.3193 108.5641 109.3978 110.1741 110.1465 104.8858 115.8834 107.8587 109.1934 109.0291 108.6553 105.7502 113.7637 108.6959 110.7019 108.5326 109.5523 105.2144 114.6356 108.4878 108.9987 109.3921 109.6344 105.2699 114.5164 109.6659 108.5495 109.6451 108.7145 105.3365 113.3832 109.1458 110.3417 108.5717 109.8215 105.2375 111.4603 111.8363 111.778 107.388 107.3098 106.7905 125.0744 109.6846 125.2409 118.222 121.1014 120.6766 119.0721 120.4281 120.4998 119.0998 120.4508 120.4494 119.2542 119.3394 121.4064 119.3609 119.2142 121.4249 118.3201 120.855 120.8249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 18 18 18 9 9 3 3 5 5 4 4 6 6 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 1 1 1 10 10 10 11 11 11 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 1 1 2 2 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 7 7 21 21 8 8 20 20 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 18 18 22 22 22 22 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 10 11 17 2 19 21 24 21 24 20 24 20 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 39 40 41 39 40 41 39 40 41 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 20 21 20 21 23 42 23 42 22 43 22 43 8 24 8 24 7 24 7 24 23 44 23 44 22 44 22 44 -60.3242 177.8041 60.8238 -0.6955 179.4081 -0.4296 179.5656 179.6021 -0.4027 -0.0835 179.916 179.9126 -0.0879 -51.245 -174.7483 71.0494 59.2993 -64.204 -178.4063 -169.4816 67.0152 -47.1872 168.0004 45.2531 -68.6728 51.8064 -70.9409 175.1332 -79.1268 158.126 44.2001 170.8755 -68.8964 50.7874 -69.9447 50.2834 169.9672 63.2175 -176.5543 -56.8706 -64.4161 173.0986 58.6341 58.5094 -63.9759 -178.4405 172.989 50.5037 -63.9608 -106.6914 132.2689 17.1779 15.1604 -105.8792 139.0298 130.3943 9.3546 -105.7364 -44.0192 -166.6001 79.2694 77.8457 -44.7352 -158.8658 -167.3514 70.0677 -44.0628 67.4475 -56.2898 -170.8836 -171.4216 64.8411 -49.7527 -57.0422 179.2204 64.6266 107.0502 -131.7904 -16.6129 -130.8591 -9.6997 105.4778 -15.8968 105.2626 -139.5598 -69.8182 168.7001 54.1289 53.9302 -67.5515 177.8773 168.6033 47.1216 -67.4496 178.9196 -1.0876 -0.9766 179.0163 179.9915 0.0044 -0.0014 -179.9885 -179.9549 0.05 0.0378 -179.9573 179.9884 -0.0111 -0.0245 179.976 179.9317 -0.0634 -0.0732 179.9317 -179.9441 0.0496 0.051 -179.9553 179.9873 -0.0064 -0.0133 179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17020 NPrTT= 87300 LenC2= 14216 LenP2D= 44532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.67D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00382 0.00453 0.00462 0.00566 0.00582 0.00609 0.00805 0.00984 0.01111 0.01595 0.01638 0.01692 0.01821 0.02039 0.02046 0.02052 0.02057 0.02071 0.02075 0.02103 0.03107 0.03127 0.03230 0.03324 0.03746 0.03992 0.04461 0.04508 0.04616 0.04710 0.04787 0.04917 0.05328 0.05491 0.05829 0.06061 0.06303 0.06800 0.07150 0.07580 0.07985 0.08725 0.08809 0.08818 0.08841 0.09177 0.09270 0.09340 0.09441 0.09737 0.10068 0.12282 0.12554 0.12738 0.12902 0.14470 0.15779 0.15829 0.15974 0.16000 0.16000 0.16004 0.16014 0.16751 0.19033 0.20835 0.22307 0.23482 0.23504 0.23606 0.24007 0.24630 0.24997 0.25000 0.25000 0.25000 0.25014 0.25074 0.25313 0.26932 0.27401 0.27723 0.28605 0.28852 0.28950 0.29555 0.29854 0.30037 0.30615 0.31773 0.32149 0.32284 0.32531 0.32609 0.32651 0.32674 0.32718 0.32746 0.32809 0.32831 0.32849 0.32880 0.32924 0.33049 0.33208 0.33213 0.33258 0.33580 0.33893 0.34000 0.34087 0.34296 0.38038 0.41207 0.41588 0.44756 0.45219 0.45395 0.45626 0.55319 0.65864 0.96633 0.96865 0.97015 0.99318 RFO step: Lambda=-2.31135989D-07. 1 2 0.00101475 0.00000069 0.00000146 0.00000139 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 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 D115 D116 D117 D118 D119 D120 D121 D122 2.91654 2.60101 2.37391 2.43535 2.43348 2.43411 2.43485 2.81925 2.82043 2.92329 2.93038 2.91471 2.92281 2.09249 2.08802 2.94359 2.08504 2.09082 2.93650 2.09538 2.09415 2.93241 2.09228 2.09584 2.94160 2.09356 2.09102 2.93380 2.09782 2.09640 2.09377 2.09677 2.08908 2.08091 2.08706 2.85030 2.67272 2.67187 2.66004 2.06727 2.66208 2.06344 2.65935 2.66015 2.06520 2.12582 2.17562 2.05298 2.05458 2.17694 2.05321 2.05304 1.91028 1.76497 1.89095 2.01682 1.93758 1.93237 2.07117 1.85605 1.87942 1.90960 1.88648 1.84920 2.01337 1.89831 1.86578 1.91191 1.91678 1.85037 2.06232 1.84960 1.91093 1.88246 1.90035 1.84573 2.01371 1.88878 1.93059 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0.00037 0.00033 0.00043 0.00025 0.00021 0.00004 0.00014 0.00010 -0.00006 0.00014 0.00010 -0.00007 0.00037 0.00073 0.00072 0.00035 0.00071 0.00070 0.00025 0.00061 0.00060 -0.00027 -0.00008 -0.00022 -0.00021 -0.00002 -0.00016 -0.00010 0.00009 -0.00005 -0.00113 -0.00100 -0.00094 -0.00140 -0.00128 -0.00121 -0.00134 -0.00121 -0.00115 0.00046 0.00015 0.00022 0.00023 -0.00008 -0.00001 0.00045 0.00014 0.00021 0.00038 0.00057 0.00050 0.00020 0.00038 0.00031 0.00017 0.00036 0.00029 0.00087 0.00086 0.00015 0.00013 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 0.00007 0.00007 0.00007 0.00007 0.00010 0.00010 0.00007 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00006 0.00006 -0.00001 0.00003 0.00008 0.00009 0.00008 0.00009 -0.00028 -0.00027 0.00003 0.00024 0.00005 -0.00008 -0.00005 0.00003 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00003 -0.00005 -0.00012 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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0.00132 0.00129 0.00127 0.00158 0.00155 0.00080 0.00111 0.00108 -0.00008 -0.00009 -0.00005 -0.00033 -0.00034 -0.00031 0.00005 0.00004 0.00007 0.00076 0.00059 0.00047 0.00044 0.00028 0.00016 0.00054 0.00037 0.00026 0.00030 0.00059 0.00062 0.00008 0.00037 0.00041 -0.00016 0.00013 0.00016 -0.00089 -0.00075 -0.00091 -0.00058 -0.00044 -0.00060 -0.00059 -0.00045 -0.00061 -0.00220 -0.00190 -0.00172 -0.00235 -0.00206 -0.00188 -0.00237 -0.00207 -0.00190 0.00061 0.00017 0.00015 0.00043 -0.00002 -0.00003 0.00057 0.00012 0.00011 0.00139 0.00176 0.00166 0.00112 0.00149 0.00138 0.00089 0.00126 0.00115 0.00058 0.00065 0.00014 0.00021 0.00004 0.00000 -0.00004 -0.00007 -0.00009 -0.00007 -0.00001 0.00000 0.00005 0.00006 0.00009 0.00010 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 2.91660 2.60100 2.37393 2.43543 2.43357 2.43418 2.43494 2.81897 2.82015 2.92332 2.93062 2.91476 2.92273 2.09243 2.08805 2.94359 2.08505 2.09085 2.93646 2.09540 2.09412 2.93240 2.09231 2.09578 2.94148 2.09359 2.09102 2.93379 2.09782 2.09642 2.09379 2.09676 2.08906 2.08086 2.08705 2.85040 2.67272 2.67188 2.66007 2.06728 2.66212 2.06343 2.65936 2.66017 2.06521 2.12566 2.17560 2.05300 2.05458 2.17692 2.05321 2.05305 1.91009 1.76488 1.89074 2.01689 1.93776 1.93255 2.07079 1.85608 1.87971 1.90952 1.88660 1.84926 2.01362 1.89819 1.86603 1.91162 1.91673 1.85033 2.06223 1.84987 1.91082 1.88246 1.90027 1.84575 2.01364 1.88881 1.93057 1.87079 1.91197 1.83875 2.01648 1.86376 1.92854 1.90253 1.90575 1.83780 2.05979 1.88957 1.87942 1.88922 1.88439 1.85099 2.01929 1.89610 1.91740 1.86370 1.91608 1.84217 1.90263 1.95139 1.92844 1.89421 1.88070 1.90480 2.20823 1.93472 2.14023 2.05670 2.12903 2.09745 2.07516 2.09633 2.11170 2.07306 2.10714 2.10299 2.07422 2.06781 2.14115 2.07698 2.06667 2.13954 2.04000 2.12207 2.12111 -1.04587 3.10123 1.06915 -0.00885 3.13082 -0.00256 3.13791 3.13958 -0.00313 -0.00067 -3.14106 3.14072 0.00033 -0.89774 -3.05667 1.25044 1.07968 -1.07924 -3.05533 -2.98405 1.14021 -0.83588 2.88166 0.72641 -1.26448 0.82158 -1.33367 2.95862 -1.40048 2.72745 0.73656 2.95604 -1.23284 0.89240 -1.22930 0.86500 2.99024 1.03554 3.12984 -1.02810 -1.12449 3.04669 1.06333 1.00782 -1.10419 -3.08754 3.01395 0.90194 -1.08141 -1.80655 2.38171 0.37568 0.34161 -1.75332 2.52383 2.36690 0.27197 -1.73406 -0.75984 -2.87878 1.41447 1.33536 -0.78359 -2.77352 -2.95280 1.21144 -0.77849 1.15943 -0.99259 -2.98680 -3.01899 1.11217 -0.88203 -1.03240 3.09876 1.10455 1.73692 -2.45134 -0.44423 -2.44831 -0.35339 1.65372 -0.44916 1.64576 -2.63031 -1.15227 3.01844 1.02955 0.99992 -1.11254 -3.10144 2.99648 0.88401 -1.10488 -3.14015 -0.00329 -0.00039 3.13647 3.13726 -0.00352 0.00031 -3.14047 -3.13663 0.00493 0.00012 -3.14151 -3.14090 -0.00057 -0.00013 3.14021 3.14009 -0.00033 -0.00147 3.14129 -3.14033 0.00064 0.00010 3.14106 3.14070 -0.00026 0.00036 -3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.005191 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.063605e-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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 24 9 18 18 7 8 7 8 22 23 10 11 17 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 16 35 36 37 38 39 40 41 19 20 21 23 42 22 43 24 24 44 1.5434 1.3764 1.2562 1.2887 1.2877 1.2881 1.2885 1.4919 1.4925 1.5469 1.5507 1.5424 1.5467 1.1073 1.1049 1.5577 1.1034 1.1064 1.5539 1.1088 1.1082 1.5518 1.1072 1.1091 1.5566 1.1079 1.1065 1.5525 1.1101 1.1094 1.108 1.1096 1.1055 1.1012 1.1044 1.5083 1.4143 1.4139 1.4076 1.094 1.4087 1.0919 1.4073 1.4077 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 5 4 4 6 1 1 1 10 10 11 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 16 16 35 14 14 14 15 15 37 9 9 9 39 39 40 1 1 2 18 18 20 19 19 23 19 19 22 7 7 21 8 8 20 22 22 23 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 5 22 22 6 23 23 10 11 17 11 17 17 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 2 19 19 20 21 21 23 42 42 22 43 43 21 24 24 20 24 24 23 44 44 121.8004 124.654 117.6271 117.7189 124.7294 117.6403 117.6303 109.4511 101.1254 108.3433 115.5555 111.0151 110.7169 118.6691 106.3438 107.6831 109.4123 108.0872 105.9511 115.3579 108.7649 106.9013 109.5444 109.8237 106.0181 118.1621 105.9741 109.4883 107.857 108.8823 105.7524 115.3773 108.219 110.6144 107.2008 109.5314 105.3547 115.5409 106.7905 110.4919 109.0079 109.1925 105.2903 117.9915 108.2794 107.6765 108.2613 107.9651 106.059 115.6922 108.6478 109.8617 106.7988 109.7645 105.5439 109.0143 111.8046 110.4892 108.5312 107.7578 109.1379 126.5333 110.8378 122.6289 117.8399 121.9837 120.1758 118.8961 120.1118 120.9921 118.7757 120.7299 120.4945 118.8422 118.4748 122.683 119.0009 118.409 122.5901 116.8793 121.588 121.5327 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 18 18 18 9 9 3 3 5 5 4 4 6 6 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 1 1 1 10 10 10 11 11 11 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 1 1 2 2 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 7 7 21 21 8 8 20 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 18 18 22 22 22 22 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 10 11 17 2 19 21 24 21 24 20 24 20 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 39 40 41 39 40 41 39 40 41 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 20 21 20 21 23 42 23 42 22 43 22 43 8 24 8 24 7 24 7 24 23 44 23 44 22 44 22 -59.9314 177.6766 61.2515 -0.4997 179.4166 -0.1593 179.7763 179.8953 -0.169 -0.0343 -179.9648 179.9391 0.0085 -51.3995 -175.1171 71.674 61.9098 -61.8077 -175.0167 -170.9514 65.331 -47.878 165.0489 41.5442 -72.5237 47.0006 -76.5041 169.428 -80.2877 156.2075 42.1397 169.3729 -70.6316 51.1339 -70.4151 49.5803 171.3459 59.3293 179.3247 -58.9097 -64.4718 174.5285 60.8973 57.7187 -63.2811 -176.9122 172.6557 51.656 -61.9752 -103.5245 136.4283 21.4893 19.568 -100.4792 144.5818 135.6226 15.5755 -99.3635 -43.4842 -164.8993 81.095 76.5438 -44.8713 -158.8769 -169.1488 69.4361 -44.5695 66.5563 -56.7623 -171.0321 -172.8407 63.8407 -50.4291 -59.0166 177.6648 63.3949 99.4832 -140.4609 -25.461 -140.3025 -20.2466 94.7533 -25.7678 94.288 -150.712 -66.1001 172.843 58.8942 57.2275 -63.8293 -177.7782 171.6348 50.578 -63.3709 -179.9503 -0.2258 -0.0301 179.6944 179.7497 -0.2017 0.0201 -179.9313 -179.7108 0.2867 0.0074 -179.9951 -179.9633 -0.0358 -0.0124 179.9151 179.9115 -0.0213 -0.086 179.9812 -179.9263 0.0378 0.0068 179.9708 179.9503 -0.0138 0.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.18099999999976 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,20,21,24,19,23,22,18,9,8,7,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(20,21,22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:44OO1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;s9;s10;s11;s12;s13;s14s15;s9;s1s2;s18;s19;s19;s7s21;s8s20;s22s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276358 0.000000 4.740461 6.289330 0.000000 6.304554 4.998510 7.020333 0.000000 6.154700 7.126361 2.166798 6.233227 0.000000 7.057454 6.376150 6.229247 2.167139 4.861982 0.000000 4.982956 6.126811 1.217445 6.037187 1.216472 5.066912 0.000000 6.088416 5.213626 6.037046 1.216349 5.071365 1.216856 4.980672 0.000000 1.509103 2.854942 5.985436 7.547865 7.576696 8.485770 6.381094 7.463033 0.000000 2.471185 2.997877 6.874467 7.758921 8.359714 8.875020 7.195806 7.805104 1.530301 0.000000 2.314069 4.266829 5.618409 8.615804 7.502499 9.262653 6.287127 8.353207 1.536343 2.605800 0.000000 2.952476 3.677020 6.502779 7.794114 7.950624 8.710863 6.834736 7.730114 2.599103 1.531917 3.192536 0.000000 3.737812 5.412806 6.957933 10.019914 8.925849 10.752774 7.715911 9.817692 2.565620 3.073796 1.534708 3.670386 0.000000 3.659277 4.989782 6.373367 8.944402 8.061148 9.598238 6.940292 8.720429 3.229857 2.599601 3.062137 1.535428 3.212696 0.000000 4.556781 6.255785 7.250654 10.698224 9.256607 11.333460 8.078127 10.445527 3.568090 3.583282 2.571494 3.584133 1.535564 2.566865 0.000000 4.538207 5.881287 7.499711 10.240323 9.337003 10.987348 8.182740 10.069047 3.633867 3.028504 3.195343 2.585045 2.583162 1.535869 1.535547 0.000000 2.441069 2.965441 6.883772 7.710825 8.350893 8.836880 7.191727 7.763761 1.523715 2.530024 2.544146 3.924866 3.264082 4.675039 4.585416 4.833057 0.000000 1.353894 1.210480 5.100880 5.055532 6.072646 6.043345 5.015353 4.981079 2.499989 3.020484 3.628144 3.462542 4.976135 4.523618 5.774155 5.538614 2.988821 0.000000 2.331845 2.407340 4.126006 4.131292 4.725924 4.725832 3.773949 3.776691 3.778107 4.358490 4.577131 4.447402 6.046414 5.321468 6.732504 6.526108 4.330247 1.496501 0.000000 3.624684 2.868424 4.952501 2.731186 4.960749 3.572074 4.282495 2.494600 4.969988 5.369292 5.920666 5.441827 7.359193 6.470053 8.046554 7.722562 5.330753 2.487517 1.401595 0.000000 2.676983 3.647043 2.727236 4.955141 3.571800 4.958073 2.492690 4.283545 4.170480 4.937602 4.503567 4.822761 6.013428 5.315600 6.582706 6.544668 4.924128 2.522823 1.400151 2.434611 0.000000 4.081861 4.822327 2.307735 4.714398 2.308785 4.124373 1.483926 3.766897 5.573642 6.303068 5.820859 6.057036 7.320666 6.472290 7.810647 7.768145 6.288344 3.801869 2.418180 2.798583 1.404931 0.000000 4.749748 4.270376 4.713534 2.308715 4.128794 2.308109 3.766817 1.485123 6.187294 6.642420 6.962555 6.554890 8.448233 7.438910 9.064640 8.772185 6.607282 3.778309 2.418587 1.404358 2.798428 2.406382 0.000000 4.954147 5.093641 3.568761 3.568260 2.729599 2.725145 2.490654 2.490199 6.460566 7.060947 6.941588 6.839070 8.452092 7.459510 8.980996 8.811959 7.035816 4.312409 2.816218 2.447108 2.447289 1.401281 1.401392 0.000000 3.427515 3.941434 7.777149 8.802959 9.368283 9.972793 8.186662 8.890510 2.154720 1.110889 2.881517 2.170533 2.765169 2.846884 3.215646 2.685977 2.816561 4.066489 5.440134 6.451132 5.980184 7.357382 7.740273 8.154341 0.000000 2.795497 2.379470 7.347952 7.164322 8.613967 8.501464 7.499189 7.369259 2.163419 1.114209 3.538531 2.157356 4.088045 3.526230 4.677474 4.036659 2.668142 2.832243 4.237641 5.007351 5.102552 6.429222 6.354427 6.984188 1.771439 0.000000 2.373957 4.520057 4.869145 8.467676 6.810836 8.920052 5.606734 8.090519 2.166576 2.942765 1.114921 2.972075 2.185998 2.539711 2.583130 3.030263 3.461476 3.690515 4.369048 5.749280 4.054367 5.281783 6.657084 6.481778 3.395856 3.915969 0.000000 2.597905 4.601239 5.344804 8.682231 7.245130 9.214417 6.051485 8.356230 2.171458 3.535191 1.106915 4.215995 2.179631 4.105280 3.372346 4.232119 2.673654 3.872089 4.651816 5.995885 4.441756 5.682406 6.950960 6.838980 3.837664 4.327711 1.761358 0.000000 3.923068 4.154780 7.446671 8.099906 8.767334 9.151729 7.700643 8.150778 3.517133 2.149740 4.221039 1.109865 4.492049 2.168083 4.252871 2.978598 4.664458 4.192254 5.176146 5.985106 5.688316 6.860473 7.105585 7.509169 2.503129 2.396507 4.055286 5.265726 0.000000 2.594435 3.241110 5.736951 6.851363 7.011689 7.665809 5.939962 6.721847 2.845328 2.166297 3.521861 1.108735 4.359255 2.162389 4.369165 3.509540 4.181897 2.858985 3.578875 4.516895 3.947247 5.100518 5.547994 5.815230 3.085421 2.506150 3.115898 4.393902 1.768938 0.000000 4.439207 6.198457 7.241053 10.719588 9.274824 11.369362 8.082785 10.470717 3.366108 4.106851 2.162645 4.760353 1.109217 4.224253 2.161265 3.512963 3.761404 5.711322 6.704752 8.040565 6.558181 7.811538 9.077524 8.997280 3.778514 5.066782 2.824079 2.277920 5.600823 5.387660 0.000000 4.013894 5.271572 7.794161 10.117921 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4.811553 5.824863 6.993537 8.088207 7.264691 8.554111 9.248699 9.493467 2.267346 3.742602 3.844790 4.749374 2.736601 3.758894 3.864556 2.745126 2.762566 3.059615 3.095130 2.523590 1.765680 0.000000 3.457179 4.067664 7.898604 8.881949 9.554577 10.125649 8.304324 8.968924 2.170751 2.864310 2.767232 4.351655 2.992711 5.009103 4.381147 4.834083 1.105492 4.134662 5.516417 6.528540 6.081095 7.460957 7.821602 8.266693 2.650937 3.091008 3.823624 2.859823 4.936095 4.881240 3.404108 2.396027 6.066793 5.140642 5.093866 4.895259 5.907079 4.539163 0.000000 2.852636 2.499927 7.500464 7.234332 8.812357 8.659069 7.631705 7.450448 2.203022 2.738052 3.516315 4.182421 4.281133 5.280042 5.496628 5.583324 1.101170 2.917547 4.331486 5.093004 5.223911 6.547173 6.444969 7.108669 3.068242 2.384728 4.319699 3.655789 4.693557 4.378072 4.888935 3.843218 6.224835 5.419209 6.118081 6.212568 6.685565 5.291777 1.791222 0.000000 2.673028 3.487973 6.637282 7.798348 8.165758 8.837737 6.961248 7.754120 2.188897 3.504053 2.786128 4.815262 3.743436 5.506883 5.173597 5.712492 1.104425 3.259943 4.375104 5.397175 4.836715 6.130891 6.572158 6.925088 3.810960 3.657171 3.643399 2.390384 5.611863 4.973200 4.017343 3.637172 6.557216 5.324348 5.575340 5.889713 6.800438 5.694244 1.785111 1.797151 0.000000 4.039663 2.527354 6.092674 2.455323 6.097171 3.996842 5.388803 2.719489 5.199168 5.420952 6.412100 5.651809 7.775862 6.883494 8.492615 8.103974 5.413908 2.695542 2.179349 1.093954 3.442741 3.896924 2.182659 3.458159 6.447822 4.843879 6.376857 6.576232 6.062556 4.818844 8.529301 7.834432 7.313702 6.743824 8.672716 9.525394 9.013404 8.167106 6.468490 4.861177 5.489181 0.000000 2.413701 4.042523 2.440814 6.096166 3.984912 6.093594 2.707342 5.389622 3.807375 4.732659 3.887363 4.685860 5.386298 4.959874 5.923977 6.065617 4.716653 2.791655 2.183848 3.445067 1.091925 2.176675 3.897118 3.454029 5.674630 5.101199 3.320280 3.838382 5.685406 4.007545 5.862518 6.035153 5.551249 4.168151 5.609296 6.998129 6.852480 6.665158 5.653847 5.112898 4.477866 4.350818 0.000000 6.107969 6.193256 3.995962 3.993564 2.450044 2.445710 2.717765 2.716208 7.649999 8.259294 8.145584 8.032639 9.664029 8.611949 10.145648 9.989521 8.252795 5.450191 3.942628 3.460811 3.462635 2.187670 2.187475 1.092857 9.344290 8.175195 7.627928 8.067015 8.720471 7.015067 10.192669 10.183064 8.859504 7.975069 9.831770 11.245733 10.690216 10.499410 9.337350 8.187026 7.957328 4.362528 4.357280 0.000000 0.3755510 0.1154198 0.0987302 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= 268 268 268 268 268 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 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= 14073 LenP2D= 43878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.16D-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= 266 266 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1180.15858755757 -1180.18703506721 -0.028447509639 -1178.00394985540 2.183085211812 -1180.34272118805 -2.338771332651 -1180.11443272601 0.228288462039 -1180.82395069916 -0.709517973150 -1180.86099787614 -0.037047176976 -1180.88309323252 -0.022095356387 -1180.88813938984 -0.005046157311 -1180.89120162231 -0.003062232480 -1180.89132710077 -0.000125478459 -1180.89134807549 -0.000020974711 -1180.89133778644 0.000010289049 -1180.89122131298 0.000116473452 -1180.89134732048 -0.000126007499 -1180.89135739888 -0.000010078399 -1180.89135824196 -0.000000843073 -1180.89135843934 -0.000000197384 -1180.89135847843 -0.000000039089 -1180.89135848788 -0.000000009452 -1180.89135848985 -0.000000001967 -1180.89135849005 -0.000000000206 -1180.89135849013 -0.000000000072 -1180.89135849 23 1.177065796811e+03 -6.979192543554e+03 2.511018033170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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. 2.25666352e+00 -2.34998505e-01 -2.15774831e-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 8 8 8 8 7 7 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 0.001352455 0.014855449 -0.006318700 -0.001223708 -0.063317523 0.028484750 0.083955048 0.038713678 -0.032393874 0.010211589 -0.091135103 0.036151464 -0.088774037 0.043547287 -0.001150333 -0.083875853 0.051755594 -0.004806975 0.003369502 -0.066239011 0.027115824 0.059001261 0.032523510 -0.025520320 -0.006229994 0.002208782 -0.006215329 0.004295364 -0.010763903 0.008346445 -0.000963426 0.006602672 -0.002295297 -0.006214232 -0.000255843 0.007830051 0.007681870 0.002322989 -0.010281339 -0.006837491 0.010097502 0.004266128 0.011922637 0.000519393 -0.002137492 0.007919740 0.005394215 0.004564093 -0.000971053 -0.012209196 -0.003004821 -0.010910040 0.046074196 -0.018092635 0.001133643 -0.004393499 0.001308091 -0.006738626 -0.011910732 0.006513639 0.006738741 0.014220368 -0.007216931 0.003509088 -0.016004567 0.005976894 0.015149324 0.004806883 -0.005115549 -0.015171362 0.008576908 -0.000576038 -0.003277806 0.000058687 -0.001678683 0.002873467 0.004310675 -0.003803176 0.002388330 -0.008151983 -0.006054482 -0.001550067 -0.004335402 0.001122455 0.000485462 -0.000449615 -0.001456330 0.000187395 -0.000526258 0.001419161 0.000793939 0.000135174 0.001480296 0.000870801 -0.000294204 0.000157698 -0.001285925 -0.000897321 0.000540803 0.003666308 0.000493206 0.006820253 -0.001624531 0.000301811 0.000333000 0.000450674 -0.000756598 -0.000204985 0.000304310 0.000167187 -0.001132221 0.001417492 0.000106364 -0.000025386 0.006602008 0.000364374 -0.000358726 0.001295290 0.000295652 0.001979524 -0.001523839 0.004036265 -0.004975469 0.000335516 0.005889288 -0.002526396 -0.006695563 -0.003410664 0.002693045 0.005956296 -0.003326689 0.000237874 0.091135103 0.021310575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.92813039315 -1180.92817769304 -0.000047299889 -1180.92817566485 0.000002028184 -1180.92817802287 -0.000002358015 -1180.92817806441 -0.000000041537 -1180.92817809754 -0.000000033137 -1180.92817811544 -0.000000017897 -1180.92817811714 -0.000000001701 -1180.92817811706 0.000000000086 -1180.92817811720 -0.000000000144 -1180.92817811712 0.000000000080 -1180.92817812 11 1.175503540140e+03 -6.897440229999e+03 2.471285884384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825792 -18.825715 -18.824394 -18.824236 -18.824230 -18.782361 -14.236682 -14.235243 -10.057195 -10.011546 -10.011216 -9.988180 -9.979756 -9.979469 -9.974223 -9.973430 -9.907324 -9.907057 -9.905495 -9.902729 -9.901390 -9.900687 -9.898687 -9.897741 -1.136195 -1.134874 -1.025706 -0.981458 -0.980199 -0.952220 -0.863258 -0.790186 -0.778080 -0.761363 -0.723921 -0.709044 -0.686392 -0.674199 -0.655187 -0.640394 -0.628349 -0.600126 -0.561702 -0.553828 -0.535939 -0.529262 -0.509175 -0.497002 -0.496294 -0.493779 -0.491297 -0.484762 -0.479993 -0.462531 -0.457305 -0.448334 -0.442178 -0.440273 -0.426046 -0.413927 -0.401129 -0.395633 -0.390361 -0.388458 -0.385018 -0.381350 -0.376548 -0.366566 -0.352202 -0.345050 -0.335136 -0.322778 -0.312412 -0.305791 -0.303678 -0.301945 -0.298828 -0.295928 -0.290741 -0.286672 -0.284067 -0.282659 -0.278531 -0.277420 -0.275545 -0.264027 -0.262909 -0.261317 -0.246881 -0.165471 -0.161493 -0.121256 -0.070925 -0.029359 0.012676 0.027433 0.053504 0.061008 0.063929 0.069017 0.079874 0.090344 0.092360 0.099709 0.106997 0.109860 0.111549 0.116942 0.121833 0.122528 0.125673 0.130727 0.133595 0.139603 0.143852 0.147725 0.152277 0.154580 0.161325 0.169696 0.172400 0.179286 0.182609 0.188508 0.189477 0.196855 0.202752 0.205113 0.210820 0.222454 0.231885 0.233498 0.238243 0.243795 0.249810 0.252944 0.257073 0.263256 0.269337 0.276281 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13239 0.85925 0.94397 0.92949 1.00026 1.20338 1.21181 0.21291 0.40141 0.42986 1.13253 0.85914 0.97439 0.86617 1.30431 1.03976 1.03122 0.44065 0.23788 0.35800 1.13277 0.85880 0.99363 0.92930 1.00598 1.24132 1.03524 0.25373 0.39093 0.34598 1.13278 0.85879 0.99424 0.92989 1.35658 0.89915 1.02566 0.43881 0.20688 0.33936 1.13278 0.85879 0.99386 0.93103 0.95241 1.22956 1.09969 0.22268 0.38312 0.37933 1.13278 0.85880 0.99377 0.93112 0.99424 1.18729 1.10027 0.24503 0.36136 0.37965 1.15966 0.83046 0.89454 0.64904 0.94465 0.99626 0.96793 0.05790 0.20057 0.27886 1.15966 0.83046 0.89487 0.64656 0.98307 0.95852 0.96749 0.14463 0.11591 0.27627 1.17465 0.81378 0.75692 0.48229 0.63808 0.89220 0.91749 0.01040 -0.04097 0.00057 1.17426 0.81416 0.72058 0.66055 0.92015 0.90775 0.84762 0.18788 0.15856 0.05599 1.17428 0.81410 0.72329 0.65691 0.86843 0.88726 0.91095 0.08437 0.13971 0.19531 1.17431 0.81421 0.72347 0.63098 0.90741 0.85961 0.88456 0.17398 0.07525 0.16573 1.17431 0.81424 0.72335 0.63071 0.84900 0.89708 0.90477 0.09516 0.14962 0.14956 1.17431 0.81424 0.72371 0.62678 0.85831 0.87365 0.91883 0.08180 0.15487 0.17197 1.17433 0.81424 0.72554 0.61906 0.90562 0.88293 0.85471 0.19341 0.18028 0.07415 1.17431 0.81425 0.72416 0.62953 0.86970 0.91670 0.86233 0.11873 0.15587 0.10167 1.17422 0.81425 0.72379 0.71523 0.92939 0.88669 0.90717 0.21852 0.17067 0.20424 1.17456 0.81386 0.80078 0.23421 0.86389 0.84385 0.75641 0.05187 0.10114 0.14212 1.17436 0.81380 0.75278 0.50891 0.90059 0.89479 0.81002 -0.09975 -0.17283 0.13394 1.17439 0.81387 0.75708 0.61880 0.89976 0.94613 0.75996 0.14554 0.19203 0.18330 1.17439 0.81385 0.75692 0.62199 0.94769 0.89820 0.76087 0.15049 0.16591 0.18588 1.17439 0.81390 0.76686 0.36622 0.95327 0.78704 0.83560 -0.27053 -0.02613 0.16066 1.17439 0.81391 0.76707 0.36915 0.83739 0.90076 0.83751 -0.12200 -0.16704 0.15659 1.17436 0.81392 0.75643 0.61775 0.96599 0.89437 0.75717 0.17050 0.16579 0.17678 0.51327 0.27684 0.51033 0.24173 0.51370 0.26618 0.51553 0.26527 0.51408 0.28173 0.51471 0.27793 0.51520 0.27747 0.51456 0.29482 0.51596 0.27570 0.51693 0.28150 0.51381 0.28297 0.51471 0.28155 0.51536 0.28513 0.51437 0.29354 0.50866 0.26338 0.50761 0.23056 0.50891 0.26492 0.49796 0.17138 0.49998 0.17106 0.49541 0.16440 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 O O O O N N 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 -0.324723 -0.244047 -0.187684 -0.182148 -0.183245 -0.184298 0.020137 0.022546 0.354583 -0.447496 -0.454622 -0.409504 -0.387795 -0.398467 -0.424263 -0.367255 -0.744161 0.217308 0.283395 -0.490862 -0.476198 0.438725 0.432254 -0.493070 0.209891 0.247942 0.220121 0.219201 0.204192 0.207361 0.207324 0.190617 0.208346 0.201565 0.203219 0.203744 0.199511 0.192081 0.227963 0.261830 0.226168 0.330665 0.328957 0.340194 0.00000 2.55156422e+00 -2.37615036e-01 -2.54817756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4854 -0.6040 -0.6477 6.5456 -153.1158 -162.0543 -141.9476 -1.4006 3.0879 12.0780 -0.7432 -9.6817 10.4250 -1.4006 3.0879 12.0780 157.8507 -32.1081 9.1840 35.0182 8.6701 -36.2403 -6.3000 -5.3924 17.5648 -28.5843 -11307.2024 -2648.6108 -1171.7767 -22.7727 289.5713 226.9496 398.8571 79.5658 273.3516 -2320.5243 -1971.2770 -646.9655 225.2067 -3.1117 39.0987 0 -1180.9281781 3.387E-9 1.813E-5 -0.5525637,-7.1981389,7.7507025,-1.0412906,2.2958067,8.9796836 C01 [X(C16H20N2O6)] 2.5515642 -0.237615 -0.2548178 @ 0.000011657 -0.000017290 -0.000002874 0.000030825 0.000004929 0.000004612 0.000002566 -0.000004396 -0.000027508 0.000001447 -0.000022414 -0.000008926 -0.000001631 -0.000012402 -0.000025612 -0.000016256 0.000002149 -0.000018702 0.000006801 -0.000012241 0.000066668 0.000043253 0.000031993 0.000006964 0.000024368 -0.000009589 0.000051538 -0.000031160 -0.000021376 0.000019484 0.000030554 -0.000007926 -0.000004124 0.000011676 -0.000021572 -0.000003612 0.000003826 0.000023370 -0.000016228 0.000015492 0.000014555 -0.000032752 0.000013067 -0.000025040 0.000014207 -0.000027228 0.000005980 0.000007444 -0.000037670 -0.000014009 0.000009592 -0.000010560 -0.000014833 -0.000045849 -0.000032886 0.000009500 0.000030967 0.000000277 -0.000000138 0.000000552 0.000000201 0.000001418 -0.000009609 -0.000013127 0.000038763 -0.000038837 -0.000044342 -0.000020976 0.000004544 0.000010607 -0.000012115 -0.000008179 -0.000020605 0.000010278 0.000010696 -0.000003166 -0.000012948 0.000019269 0.000020306 0.000015991 0.000032994 0.000008918 0.000028725 -0.000012000 -0.000003545 0.000004977 0.000010831 0.000008273 -0.000003482 -0.000011053 0.000008736 0.000014857 -0.000001357 -0.000005697 0.000014258 -0.000024143 -0.000002877 0.000000855 0.000010704 0.000002014 -0.000010017 -0.000033441 0.000000240 -0.000007085 0.000005953 0.000004894 0.000009370 0.000006004 -0.000013002 0.000015248 -0.000000249 -0.000007654 0.000007621 0.000016118 -0.000000394 0.000000645 0.000006537 0.000010003 0.000006422 -0.000006838 0.000007969 -0.000002557 0.000006341 0.000000335 -0.000004279 -0.000005637 -0.000004393 -0.000003736 0.000001811 -0.000002112 -0.000001485 -0.000006301 316.18099999999976 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,20,21,24,19,23,22,18,9,8,7,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(20,21,22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:44OO1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;s9;s10;s11;s12;s13;s14s15;s9;s1s2;s18;s19;s19;s7s21;s8s20;s22s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000273903 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,20,21,24,19,23,22,18,9,8,7,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(20,21,22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:44OO1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;s9;s10;s11;s12;s13;s14s15;s9;s1s2;s18;s19;s19;s7s21;s8s20;s22s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13836.inp" -scrdir="/scratch/" chk=000273903-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 000273903 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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| 0.000452 0.000088 0.070555 0.025424 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.372961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.7226249213 280 656 280 89 89 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 0 316.18099999999976 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,20,21,24,19,23,22,18,9,8,7,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(20,21,22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:44OO1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;s9;s10;s11;s12;s13;s14s15;s9;s1s2;s18;s19;s19;s7s21;s8s20;s22s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351834 0.000000 4.830134 6.390613 0.000000 6.382930 4.960756 7.159345 0.000000 6.309378 7.236894 2.282049 6.336255 0.000000 7.187332 6.426207 6.334516 2.282309 4.878768 0.000000 5.065582 6.180487 1.288729 6.110092 1.288074 5.094970 0.000000 6.145977 5.185995 6.110554 1.287743 5.097487 1.288465 4.983207 0.000000 1.543369 2.953038 6.117746 7.632853 7.776807 8.640490 6.510108 7.541443 0.000000 2.522914 3.094990 7.036281 7.826915 8.574516 9.027662 7.343559 7.879765 1.546940 0.000000 2.389609 4.394392 5.826884 8.772102 7.795705 9.489808 6.508488 8.501722 1.550691 2.620555 0.000000 3.058026 3.780580 6.750796 7.890066 8.240060 8.900577 7.062793 7.840335 2.661012 1.546685 3.280266 0.000000 3.836900 5.567239 7.182774 10.179188 9.235887 10.987753 7.954663 9.973664 2.626779 3.094113 1.557680 3.711441 0.000000 3.805153 5.129444 6.663309 9.063528 8.389885 9.801201 7.212687 8.847164 3.354145 2.660006 3.230283 1.553931 3.320198 0.000000 4.651079 6.394330 7.497150 10.836872 9.578358 11.551345 8.332047 10.584028 3.630713 3.601643 2.627969 3.602438 1.551765 2.632256 0.000000 4.685509 6.067647 7.753043 10.389794 9.650561 11.210849 8.435662 10.219175 3.769518 3.128142 3.318970 2.631279 2.660754 1.556628 1.552500 0.000000 2.501859 3.088293 7.026717 7.823579 8.565943 9.024073 7.334023 7.875306 1.542397 2.546234 2.544764 3.981374 3.318731 4.799179 4.645730 4.969578 0.000000 1.376398 1.256216 5.167944 5.095451 6.178883 6.136491 5.053561 5.001530 2.552508 3.088013 3.719468 3.566416 5.091130 4.654083 5.878161 5.691494 3.073980 0.000000 2.376228 2.428247 4.183918 4.187628 4.810286 4.811124 3.791207 3.793732 3.851999 4.446002 4.708809 4.586280 6.192562 5.482303 6.869767 6.696911 4.432854 1.508311 0.000000 3.674736 2.852676 5.021916 2.773838 5.027058 3.649148 4.294851 2.499226 5.042894 5.445608 6.053752 5.556607 7.504034 6.604084 8.176427 7.878534 5.436776 2.503570 1.414345 0.000000 2.748221 3.702256 2.770584 5.025217 3.648695 5.027769 2.497567 4.297766 4.278949 5.064485 4.683704 5.018743 6.205767 5.542010 6.775565 6.761395 5.051153 2.556026 1.413892 2.451491 0.000000 4.156655 4.856968 2.381102 4.779225 2.381702 4.166958 1.491883 3.765523 5.687061 6.430390 6.019156 6.255839 7.531346 6.705443 8.025017 7.992069 6.420185 3.831213 2.429231 2.802974 1.408712 0.000000 4.806208 4.259161 4.779381 2.380992 4.169498 2.381470 3.765567 1.492506 6.269496 6.727971 7.114748 6.685826 8.609861 7.588443 9.213562 8.937106 6.720816 3.797223 2.430200 1.407631 2.805262 2.398593 0.000000 5.041486 5.122957 3.644001 3.643488 2.763652 2.761467 2.491597 2.491646 6.580189 7.188395 7.140719 7.025408 8.661437 7.669867 9.185305 9.024903 7.180578 4.357408 2.849772 2.469332 2.471003 1.407266 1.407689 0.000000 3.457877 4.031202 7.926107 8.862337 9.576377 10.118543 8.326137 8.958026 2.140831 1.107295 2.840738 2.181004 2.732669 2.907191 3.209535 2.798205 2.782281 4.120466 5.514648 6.518428 6.093191 7.474182 7.816962 8.272184 0.000000 2.829478 2.463866 7.489433 7.220025 8.802651 8.646146 7.621029 7.436791 2.156917 1.104934 3.536944 2.162006 4.095207 3.565822 4.683768 4.123219 2.660947 2.891797 4.315408 5.077232 5.210847 6.535247 6.431241 7.096264 1.766198 0.000000 2.423145 4.645535 5.056596 8.633066 7.089323 9.143303 5.814701 8.238851 2.173207 2.996445 1.103358 3.129899 2.189450 2.777683 2.649015 3.181410 3.455356 3.770249 4.490269 5.878481 4.219692 5.470170 6.805176 6.673172 3.408100 3.956579 0.000000 2.675944 4.709742 5.625318 8.873782 7.614394 9.490473 6.346229 8.547200 2.150904 3.524632 1.106414 4.310801 2.195324 4.298337 3.447381 4.360823 2.604543 3.963311 4.810730 6.158013 4.669152 5.942055 7.146725 7.094862 3.754017 4.291920 1.765014 0.000000 4.021574 4.243398 7.732906 8.207913 9.096388 9.372890 7.965456 8.288076 3.547952 2.136746 4.275220 1.108828 4.485455 2.168159 4.237018 2.996058 4.670961 4.299440 5.333880 6.120956 5.907642 7.090889 7.265701 7.729302 2.480671 2.380721 4.204511 5.319197 0.000000 2.740207 3.336088 6.030021 6.953456 7.331720 7.866425 6.204586 6.842648 2.936341 2.182639 3.666977 1.108174 4.447632 2.181131 4.421867 3.555328 4.277588 2.985319 3.751160 4.649438 4.187416 5.336837 5.698957 6.029816 3.095066 2.503694 3.329364 4.569677 1.767689 0.000000 4.543848 6.373731 7.457269 10.910164 9.591585 11.627620 8.326280 10.651777 3.435034 4.134650 2.175003 4.800736 1.107185 4.318282 2.156383 3.560343 3.843390 5.839549 6.862823 8.205221 6.754346 8.031053 9.258846 9.221310 3.753097 5.086087 2.784113 2.296651 5.592001 5.482922 0.000000 4.135196 5.450450 8.021324 10.281325 9.978454 11.301983 8.690651 10.212945 2.675470 2.864806 2.207461 3.777706 1.109070 3.701676 2.188324 2.919837 3.007918 5.223126 6.499265 7.715222 6.736163 8.113854 8.925800 9.140320 2.184311 3.713223 3.047573 2.812573 4.358603 4.638455 1.762441 0.000000 4.661740 5.791565 7.047324 9.340351 8.641719 10.011281 7.545508 9.113762 4.382750 3.543655 4.314179 2.153295 4.370831 1.107864 3.467025 2.184906 5.832538 5.349861 6.024818 7.034386 6.053527 7.085800 7.922786 7.980261 3.800757 4.292629 3.754846 5.361700 2.356671 2.535270 5.333664 4.734789 0.000000 3.456917 5.178375 5.682882 8.874886 7.518360 9.388697 6.335897 8.512739 3.297189 3.103526 2.863759 2.200673 3.248495 1.106520 2.672465 2.186311 4.814942 4.452605 5.074765 6.299647 4.878195 5.986821 7.168599 7.070924 3.518703 4.055116 2.086728 3.803909 3.071393 2.432067 4.106472 3.913906 1.760198 0.000000 4.796466 6.785554 6.873143 10.931576 9.021597 11.427754 7.812511 10.550427 4.075460 4.258026 2.838630 4.047515 2.172774 2.847770 1.110116 2.173179 5.210479 6.085044 6.869415 8.222923 6.549353 7.693506 9.131037 8.935101 4.091128 5.362939 2.485555 3.508447 4.800558 4.666523 2.491572 3.092202 3.557664 2.489509 0.000000 5.683210 7.343018 8.509423 11.893735 10.630332 12.649893 9.388578 11.669836 4.543854 4.450388 3.545545 4.525375 2.164279 3.551451 1.109369 2.168732 5.359412 6.901886 7.945041 9.245636 7.865076 9.115776 10.305495 10.285660 3.842602 5.481084 3.694672 4.232318 5.005166 5.426847 2.392147 2.514980 4.248801 3.708180 1.773248 0.000000 5.688337 7.077217 8.329276 11.230650 10.231111 11.970359 9.060056 11.025175 4.860885 4.178843 4.313613 3.463981 3.556978 2.180287 2.152242 1.107976 6.074980 6.678523 7.592589 8.757649 7.569257 8.722857 9.750370 9.770923 3.832849 5.126383 4.044042 5.311287 3.646231 4.307281 4.298534 3.858622 2.301449 2.744507 2.486167 2.392241 0.000000 4.953907 5.973253 8.550045 10.493043 10.373373 11.522621 9.144672 10.457127 3.832494 2.900732 3.705839 2.681682 2.922997 2.197234 2.192348 1.109562 4.811554 5.824863 6.993537 8.088207 7.264691 8.554110 9.248699 9.493466 2.267346 3.742602 3.844789 4.749374 2.736601 3.758894 3.864556 2.745126 2.762566 3.059614 3.095129 2.523590 1.765679 0.000000 3.457178 4.067664 7.898604 8.881950 9.554576 10.125649 8.304324 8.968925 2.170751 2.864309 2.767232 4.351655 2.992710 5.009103 4.381148 4.834083 1.105493 4.134663 5.516416 6.528541 6.081095 7.460957 7.821602 8.266693 2.650937 3.091008 3.823623 2.859822 4.936095 4.881240 3.404107 2.396027 6.066792 5.140642 5.093866 4.895258 5.907078 4.539162 0.000000 2.852635 2.499926 7.500464 7.234333 8.812357 8.659069 7.631705 7.450448 2.203022 2.738051 3.516315 4.182420 4.281132 5.280042 5.496628 5.583323 1.101170 2.917546 4.331485 5.093004 5.223911 6.547173 6.444968 7.108669 3.068240 2.384727 4.319698 3.655789 4.693556 4.378072 4.888934 3.843217 6.224834 5.419209 6.118081 6.212567 6.685564 5.291777 1.791222 0.000000 2.673027 3.487972 6.637281 7.798348 8.165758 8.837737 6.961247 7.754120 2.188897 3.504053 2.786128 4.815262 3.743436 5.506883 5.173597 5.712491 1.104425 3.259943 4.375103 5.397175 4.836715 6.130890 6.572158 6.925087 3.810959 3.657171 3.643399 2.390384 5.611863 4.973200 4.017343 3.637172 6.557215 5.324348 5.575340 5.889713 6.800437 5.694244 1.785111 1.797151 0.000000 4.039663 2.527354 6.092674 2.455323 6.097171 3.996842 5.388803 2.719490 5.199168 5.420952 6.412101 5.651809 7.775862 6.883495 8.492616 8.103974 5.413907 2.695542 2.179349 1.093955 3.442741 3.896924 2.182659 3.458160 6.447822 4.843879 6.376857 6.576233 6.062556 4.818844 8.529300 7.834432 7.313702 6.743824 8.672717 9.525394 9.013404 8.167106 6.468490 4.861177 5.489180 0.000000 2.413702 4.042523 2.440814 6.096166 3.984912 6.093594 2.707342 5.389622 3.807375 4.732660 3.887363 4.685859 5.386298 4.959875 5.923978 6.065617 4.716653 2.791655 2.183848 3.445067 1.091925 2.176675 3.897118 3.454029 5.674630 5.101199 3.320281 3.838383 5.685406 4.007545 5.862518 6.035153 5.551249 4.168151 5.609296 6.998129 6.852480 6.665158 5.653847 5.112898 4.477866 4.350818 0.000000 6.107969 6.193257 3.995962 3.993564 2.450044 2.445710 2.717765 2.716208 7.650000 8.259294 8.145584 8.032638 9.664029 8.611950 10.145648 9.989521 8.252795 5.450192 3.942629 3.460811 3.462635 2.187671 2.187476 1.092857 9.344290 8.175195 7.627928 8.067016 8.720472 7.015067 10.192668 10.183064 8.859504 7.975069 9.831770 11.245733 10.690216 10.499410 9.337350 8.187026 7.957327 4.362529 4.357280 0.000000 C16H20N2O6 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 0 316.18099999999976 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,20,21,24,19,23,22,18,9,8,7,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(20,21,22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:44OO1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;s9;s10;s11;s12;s13;s14s15;s9;s1s2;s18;s19;s19;s7s21;s8s20;s22s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755510 0.1154198 0.0987302 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= 14073 LenP2D= 43878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.16D-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= 266 266 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1180.15256990960 -1180.19140076612 -0.038830856526 -1178.18563809467 2.005762671452 -1180.16533318392 -1.979695089246 -1179.47055527683 0.694777907086 -1180.88289346810 -1.412338191272 -1180.89473953563 -0.011846067532 -1180.91508351608 -0.020343980441 -1180.92493479129 -0.009851275212 -1180.92793561507 -0.003000823777 -1180.92804343806 -0.000107822997 -1180.92810196968 -0.000058531618 -1180.92817082467 -0.000068854989 -1180.92819361975 -0.000022795079 -1180.92823083558 -0.000037215831 -1180.92822909471 0.000001740873 -1180.92823140640 -0.000002311698 -1180.92823147362 -0.000000067214 -1180.92823175731 -0.000000283690 -1180.92823185106 -0.000000093754 -1180.92823185726 -0.000000006195 -1180.92823185737 -0.000000000115 -1180.92823185768 -0.000000000312 -1180.92823185771 -0.000000000028 -1180.92823186 24 1.175503307881e+03 -6.897440257234e+03 2.471286092573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944373. 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= 1.70D-14 1.00D-09 XBig12= 6.00D+02 1.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.37D+03 9.03D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.17D+00 1.25D-01. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.51D-03 4.52D-03. 87 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.80D-07 7.34D-05. 20 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.01D-11 3.65D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 4.11D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 637 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.853 5.178 226.658 -16.483 -3.003 138.978 534.882 -20.436 519.022 -53.526 -13.596 215.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4962.600S 2018-03-12T21:21:13.000+01:00 -18.82578 -18.82571 -18.82440 -18.82423 -18.82422 -18.78236 -14.23667 -14.23524 -10.05719 -10.01154 -10.01121 -9.98819 -9.97975 -9.97947 -9.97422 -9.97343 -9.90732 -9.90706 -9.90552 -9.90274 -9.90138 -9.90069 -9.89868 -9.89775 -1.13619 -1.13487 -1.02570 -0.98146 -0.98020 -0.95222 -0.86326 -0.79018 -0.77808 -0.76136 -0.72392 -0.70905 -0.68639 -0.67420 -0.65519 -0.64039 -0.62835 -0.60013 -0.56170 -0.55383 -0.53594 -0.52926 -0.50917 -0.49700 -0.49629 -0.49377 -0.49129 -0.48476 -0.47999 -0.46253 -0.45730 -0.44833 -0.44218 -0.44028 -0.42605 -0.41393 -0.40113 -0.39563 -0.39036 -0.38846 -0.38502 -0.38135 -0.37655 -0.36656 -0.35220 -0.34505 -0.33513 -0.32278 -0.31241 -0.30579 -0.30368 -0.30194 -0.29882 -0.29592 -0.29074 -0.28667 -0.28406 -0.28266 -0.27853 -0.27742 -0.27554 -0.26402 -0.26290 -0.26132 -0.24688 -0.16547 -0.16149 -0.12126 -0.07092 -0.02936 0.01267 0.02744 0.05351 0.06101 0.06393 0.06901 0.07986 0.09034 0.09238 0.09971 0.10700 0.10990 0.11156 0.11695 0.12183 0.12253 0.12568 0.13073 0.13361 0.13961 0.14386 0.14773 0.15229 0.15458 0.16133 0.16970 0.17241 0.17930 0.18262 0.18852 0.18948 0.19688 0.20275 0.20511 0.21084 0.22249 0.23191 0.23350 0.23827 0.24381 0.24982 0.25295 0.25707 0.26326 0.26936 0.27630 0.28191 0.28422 0.28574 0.28857 0.29294 0.29843 0.30374 0.30601 0.31219 0.32339 0.33220 0.33406 0.34066 0.34561 0.35212 0.35266 0.35371 0.36122 0.36306 0.37560 0.38194 0.38550 0.39538 0.40484 0.40746 0.41739 0.42273 0.43008 0.44241 0.45697 0.46190 0.46857 0.48024 0.48877 0.49643 0.50366 0.51021 0.51585 0.51868 0.52465 0.52994 0.53282 0.53715 0.54673 0.55716 0.56183 0.58059 0.58938 0.60937 0.61331 0.61539 0.62688 0.63682 0.64673 0.65245 0.65744 0.66889 0.67120 0.71320 0.71990 0.73745 0.75751 0.76252 0.77565 0.78501 0.79603 0.82984 0.83591 0.84987 0.86607 0.89200 0.90056 0.90842 0.92466 0.94631 0.95637 0.96216 0.97377 0.99057 0.99722 1.00239 1.00796 1.02422 1.04620 1.06394 1.07762 1.08001 1.09505 1.10148 1.11035 1.11857 1.12832 1.14088 1.16108 1.16661 1.17850 1.20084 1.23139 1.24375 1.25550 1.26081 1.30257 1.31627 1.32725 1.34731 1.38114 1.39471 1.41532 1.48920 1.52492 1.52807 1.54344 1.69100 1.71522 1.75271 1.81738 22.21795 22.46230 22.47358 22.51048 22.51545 22.55384 22.57377 22.61703 22.63814 22.64181 22.64593 22.65439 22.66648 22.67778 22.69670 22.72843 31.30571 31.33346 41.42255 41.42801 41.52234 41.53341 41.54340 41.55717 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 O O O O N N 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 -0.324669 -0.244053 -0.187701 -0.182137 -0.183268 -0.184297 0.020087 0.022505 0.354472 -0.447792 -0.454805 -0.409395 -0.387525 -0.398532 -0.424200 -0.367306 -0.744028 0.217339 0.283465 -0.491007 -0.476502 0.438966 0.432354 -0.493041 0.209970 0.247968 0.220160 0.219224 0.204221 0.207390 0.207285 0.190570 0.208355 0.201587 0.203196 0.203727 0.199525 0.192095 0.227936 0.261788 0.226149 0.330718 0.329046 0.340158 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 O O O O N N C C C C C C C C C C C C C C C C -0.324669 -0.244053 -0.187701 -0.182137 -0.183268 -0.184297 0.020087 0.022505 0.354472 0.010146 -0.015421 0.002216 0.010331 0.011411 -0.017278 0.024314 -0.028156 0.217339 0.283465 -0.160289 -0.147456 0.438966 0.432354 -0.152883 0.00000 2.56181897e+00 -6.81819824e-02 -2.51303668e-01 2.80852826e+02 5.17771752e+00 2.26658326e+02 -1.64832286e+01 -3.00346227e+00 1.38978251e+02 -1.4086 -0.0006 -0.0003 0.0005 5.0506 7.5023 21.5882 28.2911 47.3509 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 20.1584 27.9999 47.2084 50.3101 51.3709 68.0586 99.0529 111.0916 134.0164 141.8072 170.6484 195.7297 198.2862 200.4683 210.2343 219.0346 225.7368 254.5976 265.8848 300.5190 316.1560 334.5635 344.0322 357.6883 371.7654 379.3607 429.4924 448.4493 465.7056 475.7201 481.8666 505.2155 517.5276 552.5891 582.3153 635.7945 659.0215 683.6678 698.1225 705.0312 724.8444 735.4897 743.5592 751.5459 766.6310 782.4462 795.8871 846.7271 866.7554 871.7077 887.0160 892.8712 937.8822 954.3715 973.4476 978.9791 987.3375 992.3125 993.0425 1006.0606 1027.2269 1051.0911 1067.7454 1089.2066 1098.5687 1102.2157 1121.4083 1132.7217 1138.4757 1157.2512 1169.5898 1205.9258 1207.9331 1222.8444 1228.9717 1241.6412 1249.4891 1260.8926 1265.4118 1286.3514 1313.9486 1327.5047 1338.8658 1341.5568 1346.6225 1354.1867 1369.1724 1375.5666 1379.4102 1382.6996 1386.9773 1405.9904 1434.6264 1452.0363 1459.2114 1462.5140 1463.6113 1464.2638 1468.9429 1471.2357 1482.3662 1485.7967 1503.1775 1584.8146 1614.3142 1616.7952 2958.2932 2967.0382 2970.5419 2976.0175 2984.2338 2991.3575 2997.9197 3000.4099 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