Gaussian 09 GINC-KIMIK2069 CBGUSER 000270552 EM64L-G09RevD.01 16-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 228.2032999999999 0 1 AuxInfo=1/0/N:4,5,14,15,19,18,2,3,12,13,17,16,10,1,7,8,11,9,6/E:(1,2)(7,8)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:41CCCCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;;s7;s6;s6s7;s8s9;s7;s8;s12;s13s14;s9;s11;s16;s17s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9670.inp" -scrdir="/scratch/" chk=000270552.chk nprocshared=4 mem=3GB #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 000270552 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 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 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 6 20 4 21 22 5 23 24 5 25 26 27 28 9 10 8 10 12 11 13 11 16 29 17 14 30 31 15 32 33 15 34 35 36 37 18 38 19 39 19 40 41 1.5471 1.5471 1.5111 1.1218 1.539 1.1038 1.1012 1.539 1.1012 1.1038 1.5422 1.1023 1.1032 1.1032 1.1023 1.4406 1.3746 1.3812 1.4278 1.5062 1.441 1.5064 1.4207 1.4318 1.0908 1.4337 1.5334 1.1088 1.1113 1.5342 1.1099 1.1115 1.5315 1.1075 1.1053 1.1075 1.1054 1.3711 1.0942 1.372 1.0897 1.4232 1.0877 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 6 1 1 1 4 4 21 1 1 1 5 5 23 2 2 2 5 5 25 3 3 3 4 4 27 1 1 9 8 8 10 7 7 11 6 6 11 6 6 7 8 8 9 7 7 7 14 14 30 8 8 8 15 15 32 12 12 12 15 15 34 13 13 13 14 14 36 9 9 18 11 11 19 16 16 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 6 20 6 20 20 4 21 22 21 22 22 5 23 24 23 24 24 5 25 26 25 26 26 4 27 28 27 28 28 9 10 10 10 12 12 11 13 13 11 16 16 7 29 29 9 17 17 14 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 18 38 38 19 39 39 19 40 40 18 41 41 105.5009 112.9415 107.7153 112.9357 107.7191 109.7336 106.1237 111.1723 111.0561 110.5791 111.9166 106.081 106.1371 111.0501 111.1676 111.9126 110.5821 106.0788 107.404 110.8778 110.7315 111.1181 110.5087 106.2438 107.4112 110.7366 110.8697 110.5116 111.1121 106.2424 120.6056 120.2689 119.1255 120.1903 122.8956 116.9019 119.4604 121.3626 119.1594 119.4345 121.7423 118.8231 121.8484 119.9501 118.2016 119.9389 121.6085 118.4526 113.1486 110.1042 108.3128 109.4584 109.7206 105.8306 113.3558 110.2443 108.2716 108.9988 109.5961 106.1191 110.2279 109.8336 110.0926 109.88 110.5061 106.2246 110.4968 109.7821 109.9448 109.8574 110.4518 106.2188 121.4152 118.0405 120.5443 121.337 118.8013 119.8615 119.8205 121.1226 119.057 120.1515 120.9428 118.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3 3 3 6 6 6 20 20 20 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 10 10 1 1 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 7 7 13 13 7 7 7 11 11 11 6 6 16 16 6 6 11 11 8 8 9 9 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 9 9 38 38 11 11 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 9 10 9 10 9 10 5 25 26 5 25 26 5 25 26 4 27 28 4 27 28 4 27 28 3 27 28 3 27 28 3 27 28 11 16 11 16 7 29 7 29 11 13 11 13 6 29 6 29 14 30 31 14 30 31 9 17 9 17 15 32 33 15 32 33 8 17 8 17 18 38 18 38 19 39 19 39 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 19 40 19 40 18 41 18 41 17 41 17 41 26.5463 -93.7416 148.3919 150.3626 30.0747 -87.7918 -88.2979 151.4142 33.5477 -26.4753 -148.3212 93.8219 -150.2953 87.8589 -29.9981 88.3663 -33.4795 -151.3365 120.2805 -59.7662 -120.1007 59.8526 0.0904 -179.9563 -16.5416 -138.1203 104.2035 104.1306 -17.4481 -135.1243 -137.836 100.5853 -17.0909 16.3548 -104.4016 137.9258 137.6483 16.8919 -100.7807 -104.3217 134.922 17.2494 0.116 121.0143 -121.3032 121.5442 -117.5576 0.125 -120.7696 0.1286 117.8112 -179.8618 0.223 0.1844 -179.7309 -179.9281 0.0359 0.0259 179.9899 0.5365 178.9976 179.2274 -2.3115 -0.396 179.6394 -179.1635 0.8719 16.5779 139.4177 -105.2964 -164.6909 -41.8512 73.4348 -0.3253 179.6092 -178.8206 1.1139 17.6962 140.1901 -104.1266 -163.8382 -41.3443 74.339 -0.0377 -179.9742 179.8801 -0.0565 179.8766 -0.1053 -0.0391 179.979 -179.8331 0.314 0.1023 -179.7506 -45.4252 75.7838 -167.5873 -168.6223 -47.4134 69.2155 75.6567 -163.1344 -46.5054 -46.8425 74.4785 -169.0163 -170.0245 -48.7035 67.8017 74.2374 -164.4416 -47.9364 61.289 -59.9874 -176.8355 -59.8923 178.8313 61.9832 -176.7933 61.9303 -54.9178 0.0914 -179.9458 -179.9272 0.0357 -0.052 179.9719 179.7993 -0.1767 -0.0458 179.9308 179.9906 -0.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11409 LenP2D= 36975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.56D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00263 0.00411 0.00495 0.00627 0.01132 0.01285 0.01524 0.01578 0.01666 0.01681 0.01761 0.01911 0.01938 0.01945 0.02043 0.02057 0.02085 0.02112 0.02167 0.02208 0.02291 0.02740 0.03052 0.04043 0.04063 0.04156 0.04280 0.04300 0.04628 0.04898 0.04918 0.05161 0.05307 0.05464 0.05570 0.05691 0.05750 0.06039 0.06741 0.06904 0.07088 0.07185 0.07216 0.07240 0.07784 0.08022 0.08913 0.09329 0.09405 0.09490 0.09611 0.11353 0.11591 0.12149 0.12189 0.15286 0.15996 0.16001 0.16028 0.16127 0.18508 0.19234 0.20064 0.20354 0.21997 0.22604 0.23515 0.24290 0.24591 0.24951 0.25042 0.26124 0.26272 0.27311 0.28002 0.28170 0.28334 0.28438 0.28591 0.30177 0.31067 0.31127 0.31634 0.32066 0.32439 0.32459 0.32624 0.32722 0.32864 0.32886 0.33094 0.33108 0.33287 0.33315 0.33328 0.33385 0.33431 0.33493 0.33544 0.34277 0.34490 0.34713 0.34878 0.35006 0.35065 0.36629 0.38462 0.38767 0.39711 0.40989 0.42418 0.44635 0.47938 0.48617 0.49433 0.51967 RFO step: Lambda=-2.21101069D-08. 1 2 3 0.00119868 0.00000110 0.00000000 0.00000067 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.94433 2.94694 2.88472 2.08934 2.94003 2.09101 2.08768 2.93928 2.08773 2.09144 2.96809 2.08780 2.08942 2.08940 2.08778 2.73919 2.64183 2.65521 2.70213 2.88540 2.73466 2.88887 2.75153 2.71530 2.07547 2.71604 2.91413 2.09289 2.09941 2.92074 2.09290 2.09940 2.91418 2.09490 2.09093 2.09530 2.09100 2.63909 2.06708 2.63835 2.06741 2.69633 2.07068 2.07081 1.77689 2.01697 1.86274 2.00329 1.86855 1.92245 1.82183 1.91144 1.96013 1.92706 1.97236 1.87124 1.82392 1.96123 1.90360 1.97327 1.93054 1.87124 1.84741 1.94658 1.92635 1.95594 1.92379 1.86484 1.84683 1.92755 1.94578 1.92424 1.95579 1.86477 2.14732 2.07927 2.05635 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-0.00009 -0.00010 0.00026 0.00020 0.00024 0.00034 0.00028 0.00033 0.00031 0.00025 0.00029 -0.00051 -0.00055 -0.00047 -0.00050 -0.00054 -0.00046 -0.00050 -0.00054 -0.00046 0.00020 0.00026 0.00016 0.00022 0.00028 0.00018 0.00019 0.00025 0.00015 -0.00007 -0.00009 -0.00006 -0.00007 0.00003 0.00000 0.00004 0.00002 0.00005 0.00008 0.00007 0.00010 2.94415 2.94703 2.88482 2.08934 2.94000 2.09098 2.08768 2.93943 2.08772 2.09140 2.96811 2.08778 2.08941 2.08936 2.08777 2.73906 2.64188 2.65530 2.70202 2.88541 2.73455 2.88886 2.75169 2.71522 2.07546 2.71599 2.91412 2.09289 2.09940 2.92073 2.09289 2.09941 2.91420 2.09489 2.09091 2.09529 2.09099 2.63914 2.06710 2.63839 2.06741 2.69624 2.07067 2.07080 1.77703 2.01733 1.86265 2.00298 1.86857 1.92233 1.82162 1.91164 1.96022 1.92693 1.97234 1.87131 1.82400 1.96121 1.90349 1.97325 1.93051 1.87133 1.84739 1.94668 1.92613 1.95598 1.92380 1.86492 1.84690 1.92762 1.94566 1.92433 1.95564 1.86481 2.14721 2.07932 2.05641 2.08926 2.13379 2.06014 2.07453 2.11416 2.09436 2.08031 2.13992 2.06292 2.15869 2.07605 2.04844 2.10669 2.11059 2.06588 1.97107 1.90632 1.90350 1.92864 1.90144 1.84870 1.98604 1.91693 1.90243 1.90007 1.90573 1.84753 1.90939 1.91768 1.92202 1.90925 1.93368 1.87152 1.93524 1.91374 1.91064 1.89983 1.93637 1.86667 2.12711 2.08589 2.07018 2.12600 2.08133 2.07582 2.09264 2.09656 2.09398 2.09179 2.09792 2.09347 0.70433 -1.35889 2.84707 2.88725 0.82403 -1.25320 -1.25177 2.96820 0.89098 -0.69895 -2.84493 1.36579 -2.89138 1.24582 -0.82664 1.25268 -0.89330 -2.96576 2.19957 -0.96653 -2.02254 1.09454 0.08731 -3.07880 -0.44462 -2.57627 1.63674 1.60812 -0.52354 -2.59371 -2.57943 1.57210 -0.49808 0.42904 -1.65346 2.55938 2.56718 0.48468 -1.58567 -1.61719 2.58350 0.51315 0.00939 2.09406 -2.11454 2.13508 -2.06344 0.01115 -2.07350 0.01116 2.08575 3.13321 -0.00006 0.01583 -3.11745 -3.13624 0.00254 -0.01788 3.12090 0.02729 -3.13140 -3.11434 0.01016 -0.00405 3.14032 3.13758 -0.00124 0.31493 2.46847 -1.80175 -2.82670 -0.67316 1.33980 -0.02881 3.10466 3.12968 -0.02004 0.22277 2.35769 -1.90870 -2.93611 -0.80119 1.21561 0.00703 -3.12664 3.14067 0.00700 3.12984 -0.00802 -0.00351 -3.14137 -3.13872 -0.00498 -0.00507 3.12867 -0.85118 1.24508 -2.98039 -2.99233 -0.89606 1.16166 1.26667 -2.92026 -0.86254 -0.77273 1.32564 -2.91480 -2.91691 -0.81854 1.22421 1.35691 -2.82791 -0.78516 1.09477 -1.01186 -3.06133 -1.00665 -3.11327 1.12044 -3.06623 1.11033 -0.93914 -0.00221 -3.14122 3.13568 -0.00333 -0.00064 3.13962 -3.13440 0.00586 0.00435 -3.13591 -3.13982 0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.006928 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283142e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 6 20 4 21 22 5 23 24 5 25 26 27 28 9 10 8 10 12 11 13 11 16 29 17 14 30 31 15 32 33 15 34 35 36 37 18 38 19 39 19 40 41 1.5581 1.5595 1.5265 1.1056 1.5558 1.1065 1.1048 1.5554 1.1048 1.1067 1.5706 1.1048 1.1057 1.1057 1.1048 1.4495 1.398 1.4051 1.4299 1.5269 1.4471 1.5287 1.456 1.4369 1.0983 1.4373 1.5421 1.1075 1.111 1.5456 1.1075 1.111 1.5421 1.1086 1.1065 1.1088 1.1065 1.3965 1.0939 1.3962 1.094 1.4268 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 6 1 1 1 4 4 21 1 1 1 5 5 23 2 2 2 5 5 25 3 3 3 4 4 27 1 1 9 8 8 10 7 7 11 6 6 11 6 6 7 8 8 9 7 7 7 14 14 30 8 8 8 15 15 32 12 12 12 15 15 34 13 13 13 14 14 36 9 9 18 11 11 19 16 16 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 6 20 6 20 20 4 21 22 21 22 22 5 23 24 23 24 24 5 25 26 25 26 26 4 27 28 27 28 28 9 10 10 10 12 12 11 13 13 11 16 16 7 29 29 9 17 17 14 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 18 38 38 19 39 39 19 40 40 18 41 41 101.8082 115.5637 106.727 114.7802 107.06 110.1481 104.383 109.5177 112.3074 110.4123 113.008 107.2142 104.5031 112.3703 109.0681 113.0599 110.6117 107.214 105.8491 111.531 110.3715 112.0668 110.225 106.8476 105.8158 110.4405 111.485 110.2507 112.0586 106.8433 123.0326 119.1336 117.8203 119.7071 122.2555 118.0373 118.8601 121.1367 119.9959 119.1956 122.6041 118.1986 123.6845 118.9548 117.3605 120.7054 120.9239 118.3692 112.9308 109.2287 109.0635 110.5043 108.9417 105.9218 113.7943 109.8312 108.9976 108.8656 109.1932 105.8545 109.4008 109.8741 110.1246 109.3948 110.7896 107.2281 110.8871 109.6495 109.471 108.8509 110.945 106.9485 121.8715 119.507 118.6212 121.8077 119.2488 118.942 119.9002 120.132 119.9677 119.8515 120.2099 119.9386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3 3 3 6 6 6 20 20 20 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 10 10 1 1 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 7 7 13 13 7 7 7 11 11 11 6 6 16 16 6 6 11 11 8 8 9 9 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 9 9 38 38 11 11 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 9 10 9 10 9 10 5 25 26 5 25 26 5 25 26 4 27 28 4 27 28 4 27 28 3 27 28 3 27 28 3 27 28 11 16 11 16 7 29 7 29 11 13 11 13 6 29 6 29 14 30 31 14 30 31 9 17 9 17 15 32 33 15 32 33 8 17 8 17 18 38 18 38 19 39 19 39 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 19 40 19 40 18 41 18 41 17 41 17 40.327 -77.8963 163.1032 165.4034 47.1802 -71.8204 -71.7459 170.0309 51.0303 -40.0821 -163.0366 78.2215 -165.6779 71.3676 -47.3744 71.7398 -51.2148 -169.9567 125.8987 -55.474 -116.0234 62.6039 4.8783 -176.4944 -25.3955 -147.5253 93.8639 92.2144 -29.9154 -148.5262 -147.7136 90.1567 -28.4541 24.6693 -94.6382 146.7408 147.1746 27.8672 -90.7539 -92.5767 148.1158 29.4948 0.4371 119.8696 -121.2661 122.2233 -118.3442 0.5201 -118.9189 0.5136 119.3779 179.5499 0.0274 0.9056 -178.6169 -179.725 0.1174 -1.0262 178.8162 1.5599 -179.4209 -178.4462 0.573 -0.2277 179.9276 179.7782 -0.0665 18.0701 141.4621 -103.2019 -161.9359 -38.5439 76.792 -1.6496 177.8898 179.3197 -1.1408 12.744 135.0664 -109.383 -168.2479 -45.9255 69.6252 0.4043 -179.1466 179.9479 0.3969 179.3256 -0.46 -0.2014 -179.987 -179.8353 -0.2844 -0.2854 179.2656 -48.7841 71.3264 -170.7775 -171.4673 -51.3569 66.5393 72.557 -167.3326 -49.4365 -44.245 75.9849 -166.9791 -167.0979 -46.8679 70.1681 77.7738 -161.9962 -44.9602 62.7139 -57.9901 -175.4102 -57.6896 -178.3937 64.1863 -175.6929 63.603 -53.817 -0.1229 -179.9739 179.6645 -0.1865 -0.038 179.8872 -179.5904 0.3349 0.2463 -179.6791 -179.9024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:4,5,14,15,19,18,2,3,12,13,17,16,10,1,7,8,11,9,6/E:(1,2)(7,8)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:41CCCCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;;s7;s6;s6s7;s8s9;s7;s8;s12;s13s14;s9;s11;s16;s17s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547101 0.000000 1.547133 2.463030 0.000000 2.466658 1.538975 2.483404 0.000000 2.466920 2.483268 1.539000 1.542198 0.000000 1.511111 2.549414 2.549356 3.777606 3.777442 0.000000 3.832824 4.439328 4.438887 5.637764 5.636799 2.449384 0.000000 4.358826 5.153818 5.156218 6.478027 6.478797 2.847883 1.381230 0.000000 2.564267 3.668467 3.667108 4.963890 4.963470 1.440610 2.829555 2.477619 0.000000 2.503379 3.100850 3.101466 4.229098 4.228656 1.374574 1.427840 2.435166 2.427439 0.000000 3.859855 4.841981 4.842455 6.199328 6.199546 2.470931 2.437661 1.441028 1.420738 2.808082 0.000000 4.997711 5.363709 5.372859 6.405551 6.409257 3.786694 1.506168 2.536941 4.333216 2.500675 3.847498 0.000000 5.865088 6.619836 6.612775 7.953476 7.949305 4.354103 2.518532 1.506439 3.847441 3.829591 2.541917 2.983797 0.000000 6.313853 6.813046 6.683423 7.898293 7.827610 4.973346 2.536845 2.893630 5.187823 3.829156 4.326791 1.533370 2.518899 0.000000 6.633771 7.158219 7.287711 8.432902 8.501281 5.170758 2.870287 2.540796 5.004830 4.288852 3.860899 2.514104 1.534207 1.531523 0.000000 2.964407 4.086852 4.081611 5.248871 5.247021 2.509163 4.260965 3.778365 1.431834 3.747691 2.455628 5.765036 4.996829 6.577597 6.281203 0.000000 5.016683 6.029960 6.029280 7.395880 7.395736 3.772571 3.757820 2.509544 2.452552 4.241377 1.433728 5.046030 2.928088 5.214849 4.419693 2.794117 0.000000 4.335296 5.408830 5.402888 6.584996 6.582726 3.764692 5.092080 4.273445 2.444734 4.872166 2.832442 6.580513 5.182264 7.152707 6.608483 1.371121 2.422624 0.000000 5.207568 6.264645 6.261116 7.560827 7.559532 4.265748 4.883825 3.765643 2.825188 5.071923 2.446186 6.270322 4.299637 6.553595 5.788153 2.417866 1.371960 1.423159 0.000000 1.121762 2.169802 2.169881 2.932037 2.932994 2.164834 4.614089 4.865159 2.629771 3.420798 4.046730 5.910932 6.342931 7.133564 7.290711 2.438492 4.954751 3.742137 4.843939 0.000000 2.201245 1.103813 3.008061 2.186563 3.111221 2.634778 3.918724 4.809376 3.862993 2.687807 4.792921 4.621117 6.195791 6.111006 6.522122 4.593255 6.078975 5.883081 6.531572 3.060029 0.000000 2.197842 1.101247 3.382376 2.201447 3.354488 3.048342 4.970896 5.485372 3.833919 3.771464 5.005590 5.982043 6.910819 7.373857 7.518657 4.003922 6.033764 5.207601 6.121765 2.363180 1.761977 0.000000 2.197793 3.382028 1.101244 3.353578 2.201418 3.048750 4.971104 5.490028 3.832208 3.773039 5.007049 5.996798 6.900339 7.172106 7.726496 3.995052 6.033239 5.197375 6.116094 2.362871 4.037926 4.152019 0.000000 2.201216 3.008725 1.103815 3.112964 2.186625 2.634238 3.917671 4.812020 3.860563 2.688503 4.792713 4.634656 6.185348 5.923013 6.704189 4.586430 6.077170 5.875120 6.526231 3.059818 3.179833 4.038519 1.761951 0.000000 3.335493 2.189204 3.248542 1.102296 2.195085 4.445135 5.950379 6.941690 5.733264 4.600414 6.857205 6.485284 8.362061 8.013282 8.653970 6.178121 8.126255 7.522333 8.411397 3.958993 2.340812 2.824902 4.205627 3.594924 0.000000 3.097053 2.188068 3.238087 1.103245 2.188083 4.506227 6.546576 7.268041 5.513523 5.149894 6.826422 7.404015 8.756070 8.883145 9.320531 5.537370 7.908329 6.799145 7.902117 3.191886 3.002411 2.360386 3.894858 4.046640 1.764243 0.000000 3.099010 3.239702 2.188148 2.188113 1.103234 4.507599 6.546493 7.270558 5.514849 5.150471 6.828518 7.409623 8.751845 8.789617 9.414499 5.536898 7.910098 6.798070 7.902406 3.195268 4.046397 3.898358 2.359973 3.001618 2.918564 2.315291 0.000000 3.334615 3.246702 2.189132 2.195016 1.102306 4.443293 5.946910 6.940823 5.731246 4.597791 6.855816 6.488620 8.354027 7.905282 8.752596 6.174692 8.124497 7.518312 8.408355 3.959391 3.590472 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3.777428 2.509506 2.484863 4.249232 1.437269 5.076587 2.951513 5.228681 4.472223 2.817947 0.000000 4.453124 5.632658 5.483768 6.618543 6.541443 3.811532 5.145382 4.311026 2.476701 4.914621 2.863954 6.651221 5.238067 7.199409 6.691161 1.396545 2.443000 0.000000 5.317431 6.478076 6.341521 7.630293 7.559133 4.315846 4.931527 3.795058 2.866554 5.106724 2.475939 6.330931 4.346636 6.592092 5.865972 2.443938 1.396153 1.426838 0.000000 1.105631 2.154440 2.160083 2.740929 2.748704 2.171502 4.661729 4.954679 2.705024 3.434594 4.152274 5.965528 6.461667 7.195035 7.393324 2.580280 5.086387 3.916274 5.006815 0.000000 2.191795 1.106517 2.792598 2.201301 3.016544 2.778774 4.051710 5.049776 4.118180 2.765123 5.079625 4.705360 6.453049 6.225385 6.753980 4.898303 6.412834 6.247852 6.907878 3.070592 0.000000 2.225934 1.104752 3.410911 2.232617 3.428471 3.001988 4.826320 5.430031 3.904574 3.620547 5.047747 5.803577 6.855902 7.226509 7.419659 4.238780 6.149081 5.493736 6.343689 2.464639 1.780000 0.000000 2.227964 3.410950 1.104779 3.425887 2.232926 2.987130 4.869277 5.407456 3.771992 3.688742 4.934919 5.894411 6.838519 7.025882 7.632687 4.004600 5.966310 5.219421 6.094027 2.473423 3.855578 4.304200 0.000000 2.187339 2.790293 1.106744 3.021430 2.203667 2.758519 4.073157 5.023218 4.029431 2.810652 4.998244 4.766602 6.430265 6.068992 6.891630 4.764109 6.292333 6.089222 6.754908 3.070902 2.714457 3.852139 1.780202 0.000000 3.386087 2.214225 3.275404 1.104816 2.234141 4.658682 6.340257 7.302923 5.915153 4.961910 7.125597 6.966249 8.762311 8.488718 9.119979 6.281664 8.367846 7.646274 8.599301 3.810064 2.406950 2.796918 4.264069 3.516750 0.000000 2.996879 2.200148 3.235241 1.105676 2.211374 4.446394 6.613475 7.284144 5.390473 5.219546 6.761109 7.565121 8.794794 9.021855 9.427502 5.357124 7.807212 6.625351 7.761105 2.868774 3.065368 2.425645 3.985909 3.966911 1.775168 0.000000 3.007372 3.243212 2.200670 2.211695 1.105664 4.449300 6.634438 7.281810 5.350498 5.249255 6.725795 7.603882 8.793820 8.936882 9.523085 5.273665 7.741730 6.519790 7.666062 2.888285 3.967688 3.997918 2.425242 3.066484 2.956729 2.335606 0.000000 3.384840 3.269472 2.213282 2.234029 1.104803 4.648422 6.348222 7.285851 5.864791 4.980062 7.077183 6.995313 8.746304 8.381186 9.206567 6.197536 8.291391 7.541361 8.498741 3.816683 3.500761 4.260113 2.800538 2.407687 2.400644 2.962029 1.775099 0.000000 2.698709 2.908994 3.006713 4.030979 4.074322 2.155759 2.166655 3.426911 3.438415 1.098294 3.910333 2.678370 4.721185 4.158749 4.904101 4.678271 5.347151 5.903032 6.184150 3.769106 2.236448 3.581159 3.722797 2.369061 4.357332 4.968921 5.025423 4.410178 0.000000 5.016229 5.347666 5.124566 6.431289 6.308572 4.049556 2.161435 3.380370 4.835209 2.682300 4.556650 1.107507 3.955772 2.191138 3.484377 6.247221 5.826061 7.190018 7.008634 6.022462 4.568365 5.923161 5.562273 4.264223 6.630635 7.406659 7.251973 6.438820 2.451041 0.000000 5.331569 5.392049 5.893029 6.707506 6.972641 4.245706 2.161874 3.170491 4.868188 2.941599 4.426802 1.110962 3.556911 2.173596 2.852309 6.284039 5.617626 7.136738 6.850188 6.265255 4.579984 5.652529 6.482376 5.219293 6.877123 7.573606 7.926043 7.260474 2.917094 1.770838 0.000000 6.420957 7.158591 7.377523 8.633117 8.752266 4.912793 3.350809 2.170795 4.185013 4.542826 2.783096 3.908636 1.107516 3.483905 2.173116 5.137361 2.739619 5.098289 4.054093 6.800388 6.949529 7.107132 7.495920 7.191578 9.264575 9.160819 9.335052 9.426864 5.459317 4.926122 4.247500 0.000000 6.411742 7.379513 7.030069 8.717731 8.528097 4.909305 3.199465 2.162623 4.287406 4.435848 2.930808 3.633027 1.110954 2.931059 2.179922 5.305644 3.030809 5.344550 4.354220 6.866053 7.146491 7.582565 6.968049 6.729063 9.368422 9.351854 9.095611 9.090267 5.299313 4.403464 4.375565 1.770054 0.000000 6.502797 7.212445 6.714945 8.404357 8.129946 5.192073 2.906042 3.132241 5.330222 4.112688 4.438546 2.183873 2.760872 1.108572 2.177721 6.656977 5.236852 7.182522 6.559783 7.305643 6.639981 7.674694 6.825735 6.016988 8.795877 9.280732 8.915330 8.383644 4.452120 2.476699 3.086305 3.812733 2.721694 0.000000 7.214424 7.579401 7.545013 8.827271 8.804911 5.964696 3.504244 3.982850 6.280844 4.698359 5.425437 2.185512 3.509121 1.106471 2.194010 7.683646 6.296283 8.284917 7.669459 8.109409 6.820964 7.938718 7.881333 6.769947 9.043337 9.735834 9.710356 9.000932 4.812302 2.576188 2.444926 4.337069 3.884044 1.783197 0.000000 6.812366 7.156049 7.636131 8.630617 8.892101 5.403906 3.151324 2.960875 5.312207 4.468383 4.230713 2.723860 2.184212 2.170825 1.108785 6.578646 4.829714 6.948452 6.179674 7.496191 6.593624 7.177798 8.010696 7.163295 8.995305 9.335477 9.699562 9.368419 4.983142 3.775684 2.610217 2.423845 3.080625 3.087746 2.542494 0.000000 7.765809 8.367546 8.403540 9.779893 9.798416 6.285697 3.961363 3.506469 6.017067 5.390805 4.741004 3.490302 2.180215 2.196011 1.106512 7.222074 5.058604 7.406438 6.434717 8.415916 7.855952 8.514880 8.578865 7.889265 10.215370 10.517697 10.549706 10.234145 5.966020 4.351056 3.819955 2.570846 2.415979 2.556746 2.511279 1.780189 0.000000 2.697904 3.855730 3.716806 4.596619 4.527028 2.769793 4.964100 4.708527 2.193028 4.152480 3.477246 6.457728 6.044869 7.403912 7.272382 1.093853 3.911602 2.147174 3.428343 1.886630 4.674301 3.834904 3.582839 4.540041 5.666964 4.540168 4.444171 5.578940 4.877371 6.749351 6.864502 6.171848 6.315325 7.440910 8.433867 7.450465 8.181321 0.000000 6.071221 7.121732 7.025252 8.463844 8.413295 4.691301 4.125930 2.730603 3.477546 4.892604 2.190707 5.199704 2.554579 5.036011 4.058730 3.911845 1.094024 3.430013 2.150453 6.137313 7.227041 7.066543 6.893584 7.109941 9.292225 8.824693 8.761161 9.216028 5.969579 6.036199 5.741774 2.128134 2.482002 5.028320 6.049351 4.475301 4.437378 5.005381 0.000000 5.086507 6.224453 6.058461 7.047967 6.958840 4.694886 6.216528 5.406763 3.466783 5.892912 3.959706 7.729855 6.302494 8.292732 7.769926 2.165040 3.433737 1.095757 2.190546 4.356259 6.962244 6.029035 5.720686 6.788709 8.111737 6.898322 6.771680 7.991587 6.833242 8.239470 8.201898 6.106945 6.366570 8.254102 9.379732 8.014521 8.459603 2.470615 4.330336 0.000000 6.387130 7.539450 7.390661 8.669040 8.589401 5.411648 5.902554 4.673871 3.962364 6.174985 3.466918 7.239272 4.962560 7.346491 6.485971 3.434391 2.165576 2.190289 1.095827 6.014347 7.989051 7.358035 7.085115 7.822284 9.652206 8.744448 8.636079 9.539070 7.259474 7.958532 7.758789 4.518267 4.853709 7.280367 8.404284 6.812556 6.914038 4.327293 2.476992 2.521079 0.000000 0.5157716 0.2733188 0.1893288 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= 228 228 228 228 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11372 LenP2D= 36689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.847409156493 -735.968351767479 -0.120942610986 -736.204408709794 -0.236056942315 -736.205860164426 -0.001451454632 -736.209728076994 -0.003867912568 -736.210203324819 -0.000475247825 -736.210229467994 -0.000026143175 -736.210232060451 -0.000002592457 -736.210080294219 0.000151766232 -736.210080650719 -0.000000356500 -736.210080616570 0.000000034149 -736.210080898140 -0.000000281570 -736.210080902236 -0.000000004095 -736.210080902580 -0.000000000344 -736.210080902635 -0.000000000055 -736.210080902657 -0.000000000022 -736.210080903 16 7.329098212276e+02 -4.478717353133e+03 1.624377467020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69008406e-02 -2.98184242e-01 2.72458692e-02 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 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 1 -0.002022943 0.009158886 -0.000816131 0.001079081 -0.002465171 -0.005256546 0.000816708 -0.001516349 0.005849234 -0.008788690 -0.003503940 -0.008172549 -0.008991463 -0.001924681 0.008501678 -0.009367280 0.017533576 -0.002064452 -0.012667791 -0.011495675 0.000880425 0.004767315 0.013937547 -0.001617576 -0.013362155 0.000462932 -0.000136996 0.009922049 -0.005264901 0.000499705 0.013565797 -0.001085154 0.000315387 0.002374234 -0.009366419 0.001017025 0.009604383 0.003809156 -0.001027536 0.002949921 -0.006547255 0.001705367 0.005848247 -0.000264922 -0.000973855 -0.011912795 -0.013478333 0.001084161 0.010047608 -0.014973502 0.001535698 0.006742992 0.015092194 -0.001224521 -0.005924686 0.015457446 -0.001371241 0.000808749 -0.013412207 0.001257711 0.001736054 -0.000310884 0.001887293 0.000567519 0.001283362 -0.002433528 0.000537426 0.001700225 0.002193030 0.001768753 -0.000606553 -0.001875770 -0.000686340 -0.001653919 -0.001385580 -0.001352681 0.000882095 -0.000411217 -0.001330588 0.000932334 0.000187978 -0.000764622 -0.001418882 0.001602183 -0.002102447 -0.004006320 0.000540359 -0.000987644 0.000661710 -0.001142029 0.000971778 -0.000861507 0.000421194 -0.000004875 -0.001792134 0.001625411 0.001833831 0.000179375 -0.000603966 0.000028178 0.001897325 0.000465685 0.000253870 -0.001263760 -0.000316136 -0.001559070 -0.000744787 -0.000567261 0.001035939 0.000607049 0.000493588 0.001957618 0.004627084 -0.000409592 0.002509260 0.001538936 0.000571831 -0.003492350 0.004304111 -0.000454395 0.003591110 0.003891910 -0.000374069 0.017533576 0.005512798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.220057857480 -736.220071267951 -0.000013410470 -736.220071211905 0.000000056045 -736.220071324331 -0.000000112425 -736.220071327944 -0.000000003613 -736.220071330285 -0.000000002341 -736.220071330338 -0.000000000053 -736.220071330361 -0.000000000024 -736.220071330 8 7.321788039303e+02 -4.446810494225e+03 1.608828305422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 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 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 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0.27665 0.51961 0.25572 0.51970 0.23660 0.51665 0.25940 0.51673 0.25908 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 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 H -0.236540 -0.486807 -0.486132 -0.432137 -0.428906 0.490230 0.312569 0.042972 0.186107 -0.718899 0.205373 -0.556594 -0.509949 -0.414274 -0.425918 -0.410479 -0.404918 -0.269117 -0.270191 0.213640 0.213517 0.235782 0.234893 0.217149 0.207861 0.219172 0.218344 0.208112 0.227994 0.224911 0.216114 0.218758 0.218897 0.204549 0.205805 0.203551 0.208060 0.224666 0.243700 0.223946 0.224190 0.00000 4.08019524e-02 -3.02723917e-01 3.81563102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1037 -0.7694 0.0970 0.7824 -103.3553 -106.1210 -118.4215 -1.0746 0.3616 -0.7394 5.9440 3.1783 -9.1222 -1.0746 0.3616 -0.7394 27.2680 34.2020 -0.7598 5.5531 13.6995 -0.5869 3.1150 -2.6768 -2.8533 1.2611 -5001.4762 -2428.2132 -394.2095 -57.2302 -8.6384 -33.2669 71.9178 -15.4455 97.6413 -1225.9984 -918.9684 -537.2047 25.2082 -12.2309 -25.7878 0 -736.2200713 7.71E-9 1.286E-5 4.4191834,2.3629578,-6.7821412,-0.7989668,0.2688163,-0.5497452 C01 [X(C19H22)] 0.040802 -0.3027239 0.0381563 @ -0.000005543 -0.000037438 -0.000019574 0.000002240 0.000047999 -0.000005716 0.000019970 0.000024005 0.000022123 0.000004313 -0.000033450 0.000005651 -0.000021852 0.000003210 0.000001216 0.000027274 0.000011100 0.000000767 -0.000005156 -0.000003042 0.000001987 -0.000015664 0.000020079 -0.000001704 -0.000062862 0.000004122 0.000003240 0.000014206 -0.000022085 -0.000005304 0.000049880 -0.000010556 -0.000006138 0.000013610 0.000004575 -0.000006457 -0.000005508 -0.000005148 -0.000004861 -0.000008656 -0.000002087 -0.000004498 0.000009287 0.000002673 -0.000005269 0.000012014 -0.000016817 0.000003179 -0.000007826 -0.000008471 0.000003516 0.000021941 0.000015524 0.000001728 -0.000020990 0.000012009 -0.000001205 -0.000003873 -0.000005244 0.000002577 -0.000007729 -0.000003825 0.000008186 -0.000004803 -0.000010446 -0.000002934 -0.000002856 -0.000001980 -0.000001660 -0.000004703 0.000000956 -0.000002215 -0.000007771 0.000009436 -0.000004599 0.000010611 0.000012802 0.000000290 -0.000002184 -0.000007167 0.000006190 0.000009707 -0.000001922 -0.000001130 -0.000002861 0.000008396 -0.000002341 0.000001371 0.000000720 0.000006063 -0.000010082 -0.000001920 0.000001579 0.000000988 0.000000039 0.000005274 0.000005675 -0.000007405 0.000002749 0.000003676 -0.000000490 -0.000000946 -0.000002216 -0.000000215 -0.000000143 -0.000003577 0.000002299 -0.000001286 -0.000001313 -0.000002267 -0.000004197 0.000001749 0.000008347 0.000001579 -0.000000927 0.000005453 0.000000831 -0.000006804 -0.000005896 0.000000414 0.000007247 -0.000005873 0.000003039 228.2032999999999 AuxInfo=1/0/N:4,5,14,15,19,18,2,3,12,13,17,16,10,1,7,8,11,9,6/E:(1,2)(7,8)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:41CCCCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;;s7;s6;s6s7;s8s9;s7;s8;s12;s13s14;s9;s11;s16;s17s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270552 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:4,5,14,15,19,18,2,3,12,13,17,16,10,1,7,8,11,9,6/E:(1,2)(7,8)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:41CCCCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;;s7;s6;s6s7;s8s9;s7;s8;s12;s13s14;s9;s11;s16;s17s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31293.inp" -scrdir="/scratch/" chk=000270552-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 000270552 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 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 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000186 0.000051 0.104964 0.027034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.5833247107 234 544 234 68 68 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 41 41 41 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 0 228.2032999999999 AuxInfo=1/0/N:4,5,14,15,19,18,2,3,12,13,17,16,10,1,7,8,11,9,6/E:(1,2)(7,8)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:41CCCCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;;s7;s6;s6s7;s8s9;s7;s8;s12;s13s14;s9;s11;s16;s17s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558073 0.000000 1.559451 2.419484 0.000000 2.460157 1.555798 2.493559 0.000000 2.462932 2.494425 1.555399 1.570646 0.000000 1.526530 2.609703 2.599566 3.867966 3.864544 0.000000 3.869939 4.491702 4.517037 5.844157 5.855456 2.493272 0.000000 4.426880 5.264294 5.250584 6.662790 6.655724 2.902138 1.405075 0.000000 2.616062 3.793359 3.716709 5.023001 4.988074 1.449517 2.869106 2.523111 0.000000 2.522429 3.132491 3.176273 4.427791 4.446706 1.398000 1.429904 2.451565 2.438640 0.000000 3.931697 4.981933 4.917424 6.319086 6.287765 2.506036 2.455858 1.447121 1.456049 2.812495 0.000000 5.046435 5.409518 5.463804 6.679139 6.704951 3.853403 1.526886 2.568186 4.393723 2.535450 3.881083 0.000000 5.955449 6.744348 6.733777 8.165327 8.159368 4.430823 2.555894 1.528724 3.919985 3.865082 2.577427 3.010522 0.000000 6.359335 6.872849 6.754239 8.158319 8.091211 5.031575 2.558169 2.915623 5.238704 3.854509 4.347873 1.542093 2.542938 0.000000 6.714056 7.269372 7.391653 8.689154 8.754365 5.251289 2.901080 2.575342 5.088384 4.323853 3.912972 2.517154 1.545590 1.542120 0.000000 3.056672 4.272095 4.142852 5.263879 5.200653 2.531844 4.304635 3.816097 1.436874 3.776074 2.482318 5.829999 5.058718 6.624322 6.361912 0.000000 5.100676 6.201220 6.099526 7.494542 7.442584 3.807963 3.777428 2.509506 2.484863 4.249232 1.437269 5.076587 2.951512 5.228681 4.472223 2.817948 0.000000 4.453123 5.632657 5.483767 6.618542 6.541442 3.811531 5.145381 4.311027 2.476700 4.914621 2.863954 6.651221 5.238067 7.199409 6.691162 1.396545 2.443000 0.000000 5.317431 6.478076 6.341521 7.630293 7.559133 4.315846 4.931526 3.795058 2.866553 5.106725 2.475939 6.330930 4.346635 6.592092 5.865972 2.443938 1.396154 1.426839 0.000000 1.105631 2.154439 2.160083 2.740928 2.748704 2.171501 4.661728 4.954679 2.705024 3.434594 4.152274 5.965527 6.461667 7.195035 7.393324 2.580280 5.086388 3.916273 5.006815 0.000000 2.191795 1.106517 2.792597 2.201300 3.016544 2.778774 4.051710 5.049776 4.118180 2.765123 5.079625 4.705360 6.453049 6.225385 6.753980 4.898302 6.412834 6.247851 6.907878 3.070591 0.000000 2.225934 1.104752 3.410911 2.232617 3.428472 3.001987 4.826319 5.430031 3.904573 3.620547 5.047747 5.803576 6.855902 7.226508 7.419658 4.238779 6.149081 5.493735 6.343689 2.464639 1.779999 0.000000 2.227964 3.410950 1.104779 3.425887 2.232925 2.987130 4.869277 5.407456 3.771992 3.688742 4.934919 5.894410 6.838519 7.025881 7.632687 4.004600 5.966310 5.219420 6.094027 2.473423 3.855578 4.304200 0.000000 2.187339 2.790293 1.106744 3.021429 2.203667 2.758519 4.073157 5.023219 4.029432 2.810652 4.998245 4.766602 6.430265 6.068992 6.891630 4.764109 6.292333 6.089222 6.754908 3.070901 2.714456 3.852139 1.780202 0.000000 3.386087 2.214225 3.275404 1.104817 2.234142 4.658681 6.340257 7.302923 5.915153 4.961910 7.125597 6.966249 8.762310 8.488717 9.119978 6.281664 8.367846 7.646274 8.599301 3.810064 2.406950 2.796918 4.264069 3.516750 0.000000 2.996878 2.200148 3.235240 1.105675 2.211374 4.446393 6.613474 7.284143 5.390472 5.219546 6.761109 7.565121 8.794793 9.021855 9.427501 5.357124 7.807212 6.625350 7.761104 2.868774 3.065367 2.425645 3.985909 3.966910 1.775168 0.000000 3.007372 3.243212 2.200670 2.211695 1.105663 4.449299 6.634438 7.281810 5.350498 5.249255 6.725795 7.603882 8.793819 8.936882 9.523085 5.273665 7.741730 6.519789 7.666062 2.888285 3.967687 3.997919 2.425243 3.066484 2.956730 2.335607 0.000000 3.384839 3.269472 2.213282 2.234029 1.104803 4.648421 6.348221 7.285851 5.864791 4.980062 7.077183 6.995313 8.746303 8.381185 9.206567 6.197536 8.291391 7.541360 8.498741 3.816683 3.500760 4.260113 2.800538 2.407686 2.400644 2.962030 1.775100 0.000000 2.698710 2.908994 3.006713 4.030979 4.074322 2.155760 2.166655 3.426911 3.438415 1.098294 3.910333 2.678370 4.721186 4.158749 4.904101 4.678272 5.347151 5.903032 6.184150 3.769106 2.236448 3.581159 3.722797 2.369061 4.357331 4.968921 5.025423 4.410178 0.000000 5.016229 5.347666 5.124566 6.431289 6.308571 4.049556 2.161435 3.380370 4.835209 2.682299 4.556650 1.107507 3.955772 2.191138 3.484377 6.247220 5.826060 7.190018 7.008634 6.022461 4.568364 5.923160 5.562273 4.264223 6.630635 7.406658 7.251973 6.438819 2.451041 0.000000 5.331569 5.392048 5.893028 6.707505 6.972640 4.245706 2.161874 3.170490 4.868188 2.941598 4.426801 1.110962 3.556910 2.173596 2.852309 6.284038 5.617625 7.136737 6.850187 6.265254 4.579984 5.652529 6.482375 5.219292 6.877122 7.573605 7.926043 7.260472 2.917093 1.770837 0.000000 6.420958 7.158591 7.377523 8.633116 8.752266 4.912793 3.350809 2.170795 4.185013 4.542826 2.783096 3.908635 1.107516 3.483906 2.173117 5.137361 2.739618 5.098289 4.054092 6.800387 6.949529 7.107131 7.495920 7.191578 9.264574 9.160818 9.335052 9.426864 5.459317 4.926122 4.247500 0.000000 6.411743 7.379513 7.030069 8.717731 8.528097 4.909305 3.199465 2.162622 4.287406 4.435848 2.930808 3.633026 1.110954 2.931059 2.179922 5.305644 3.030808 5.344550 4.354220 6.866053 7.146490 7.582564 6.968049 6.729063 9.368422 9.351854 9.095611 9.090267 5.299313 4.403464 4.375564 1.770054 0.000000 6.502798 7.212446 6.714946 8.404357 8.129946 5.192074 2.906042 3.132241 5.330223 4.112687 4.438546 2.183873 2.760872 1.108572 2.177721 6.656977 5.236851 7.182522 6.559782 7.305642 6.639981 7.674694 6.825735 6.016989 8.795877 9.280732 8.915330 8.383644 4.452120 2.476699 3.086305 3.812733 2.721693 0.000000 7.214425 7.579401 7.545014 8.827272 8.804911 5.964697 3.504245 3.982850 6.280845 4.698359 5.425438 2.185513 3.509122 1.106471 2.194010 7.683647 6.296282 8.284917 7.669459 8.109410 6.820965 7.938718 7.881333 6.769948 9.043337 9.735834 9.710357 9.000932 4.812303 2.576189 2.444927 4.337070 3.884044 1.783197 0.000000 6.812367 7.156049 7.636132 8.630617 8.892101 5.403906 3.151325 2.960875 5.312208 4.468383 4.230713 2.723860 2.184212 2.170825 1.108785 6.578647 4.829714 6.948452 6.179674 7.496191 6.593625 7.177797 8.010696 7.163295 8.995305 9.335477 9.699562 9.368419 4.983142 3.775684 2.610218 2.423845 3.080625 3.087747 2.542494 0.000000 7.765809 8.367546 8.403540 9.779894 9.798416 6.285698 3.961363 3.506468 6.017067 5.390805 4.741004 3.490302 2.180216 2.196012 1.106512 7.222074 5.058604 7.406437 6.434716 8.415916 7.855953 8.514879 8.578864 7.889266 10.215370 10.517696 10.549707 10.234145 5.966020 4.351057 3.819956 2.570846 2.415979 2.556746 2.511279 1.780190 0.000000 2.697904 3.855730 3.716806 4.596619 4.527028 2.769793 4.964099 4.708528 2.193028 4.152481 3.477246 6.457728 6.044868 7.403912 7.272382 1.093853 3.911602 2.147174 3.428343 1.886630 4.674300 3.834904 3.582839 4.540041 5.666964 4.540167 4.444171 5.578940 4.877372 6.749351 6.864502 6.171848 6.315325 7.440911 8.433868 7.450465 8.181321 0.000000 6.071221 7.121731 7.025252 8.463844 8.413294 4.691301 4.125930 2.730603 3.477546 4.892604 2.190707 5.199703 2.554578 5.036011 4.058730 3.911845 1.094024 3.430013 2.150452 6.137313 7.227041 7.066543 6.893583 7.109941 9.292225 8.824693 8.761161 9.216028 5.969579 6.036198 5.741774 2.128134 2.482002 5.028319 6.049351 4.475301 4.437378 5.005381 0.000000 5.086507 6.224453 6.058460 7.047966 6.958839 4.694885 6.216527 5.406762 3.466782 5.892912 3.959705 7.729854 6.302492 8.292732 7.769926 2.165039 3.433737 1.095756 2.190546 4.356259 6.962243 6.029034 5.720686 6.788708 8.111737 6.898321 6.771680 7.991587 6.833242 8.239469 8.201897 6.106944 6.366569 8.254101 9.379732 8.014520 8.459602 2.470614 4.330335 0.000000 6.387131 7.539450 7.390662 8.669040 8.589401 5.411648 5.902554 4.673872 3.962364 6.174986 3.466918 7.239271 4.962560 7.346492 6.485971 3.434392 2.165577 2.190290 1.095827 6.014348 7.989051 7.358036 7.085115 7.822284 9.652206 8.744448 8.636079 9.539070 7.259474 7.958532 7.758789 4.518267 4.853709 7.280367 8.404285 6.812557 6.914038 4.327293 2.476992 2.521079 0.000000 C19H22 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 0 228.2032999999999 AuxInfo=1/0/N:4,5,14,15,19,18,2,3,12,13,17,16,10,1,7,8,11,9,6/E:(1,2)(7,8)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:41CCCCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;;s7;s6;s6s7;s8s9;s7;s8;s12;s13s14;s9;s11;s16;s17s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5157717 0.2733188 0.1893288 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= 12561 NPrTT= 63300 LenC2= 11372 LenP2D= 36689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.878974052522 -735.993039895888 -0.114065843366 -736.213962849808 -0.220922953920 -736.215128828787 -0.001165978979 -736.219478401803 -0.004349573016 -736.219997991140 -0.000519589336 -736.220017624949 -0.000019633810 -736.220021638353 -0.000004013404 -736.220058960172 -0.000037321819 -736.220058956213 0.000000003959 -736.220059198982 -0.000000242769 -736.220059351895 -0.000000152913 -736.220059369294 -0.000000017399 -736.220059369637 -0.000000000343 -736.220059369706 -0.000000000068 -736.220059369667 0.000000000038 -736.220059370 16 7.321787699363e+02 -4.446810354260e+03 1.608828200243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502033. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.74D+02 1.49D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.54D+02 3.30D+00. 123 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.17D-01 6.50D-02. 123 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.10D-04 1.01D-03. 63 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.12D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.81D-12 8.24D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.81D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.761 1.223 246.933 0.324 1.428 122.617 422.931 5.015 500.221 2.179 5.104 203.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3697.300S 2018-03-16T21:31:06.000+01:00 -9.90690 -9.90520 -9.90302 -9.90170 -9.90105 -9.89834 -9.89779 -9.89749 -9.89684 -9.89532 -9.89309 -9.89281 -9.88985 -9.88940 -9.88875 -9.88571 -9.88562 -9.88484 -9.88482 -0.78977 -0.75532 -0.75222 -0.71910 -0.69376 -0.67638 -0.65219 -0.64399 -0.63102 -0.61604 -0.56828 -0.55458 -0.54194 -0.52475 -0.50501 -0.49812 -0.47660 -0.46006 -0.44295 -0.42568 -0.41927 -0.40836 -0.40427 -0.38770 -0.37943 -0.37696 -0.36439 -0.36139 -0.35460 -0.35234 -0.34550 -0.33514 -0.33009 -0.32201 -0.30869 -0.30167 -0.30082 -0.28935 -0.28877 -0.28706 -0.28325 -0.27419 -0.26798 -0.26290 -0.26181 -0.25701 -0.23297 -0.20690 -0.17695 -0.05972 -0.03194 0.00306 0.05214 0.08156 0.09222 0.09350 0.09838 0.10416 0.10806 0.10958 0.11838 0.12364 0.12490 0.13515 0.13571 0.14116 0.14164 0.14863 0.15177 0.16054 0.16200 0.16754 0.18119 0.18592 0.19037 0.19704 0.19785 0.20316 0.20667 0.21075 0.21374 0.22207 0.22419 0.23143 0.23250 0.23871 0.25518 0.26509 0.26897 0.26948 0.27242 0.27487 0.27687 0.28258 0.28688 0.29045 0.29660 0.30109 0.30489 0.31333 0.31644 0.32329 0.32866 0.33417 0.34406 0.35626 0.35941 0.36508 0.37292 0.37840 0.38054 0.38516 0.38703 0.39246 0.39595 0.40634 0.41063 0.41514 0.41661 0.43184 0.43609 0.43752 0.44217 0.44896 0.45737 0.46725 0.46926 0.48180 0.48374 0.49319 0.50055 0.50450 0.51760 0.52479 0.53417 0.55017 0.56202 0.57867 0.59099 0.60249 0.60944 0.61835 0.62341 0.64002 0.64873 0.65938 0.67783 0.69610 0.69727 0.72101 0.77727 0.81127 0.83019 0.85968 0.87871 0.91969 0.93144 0.94030 0.94652 0.95375 0.96580 0.97202 0.97755 0.98693 0.99282 1.01167 1.01535 1.01655 1.03859 1.04561 1.09806 1.10734 1.11545 1.12036 1.12272 1.12921 1.14609 1.15546 1.17568 1.19607 1.20329 1.21590 1.24234 1.24470 1.26087 1.26683 1.28118 1.29609 1.33097 1.36878 1.42611 1.44493 1.45802 1.48175 1.48541 1.53763 22.32526 22.49560 22.53782 22.55345 22.58523 22.61349 22.62490 22.63197 22.65048 22.66816 22.68239 22.68875 22.69057 22.70213 22.71602 22.75731 22.78911 22.80190 22.85361 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 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 H -0.236320 -0.486699 -0.486221 -0.432183 -0.428829 0.490364 0.312651 0.042689 0.186102 -0.718863 0.205338 -0.556523 -0.509961 -0.414394 -0.425870 -0.410538 -0.404932 -0.269098 -0.270188 0.213597 0.213482 0.235752 0.234907 0.217145 0.207856 0.219170 0.218326 0.208081 0.227969 0.224888 0.216101 0.218759 0.218914 0.204584 0.205829 0.203550 0.208059 0.224666 0.243702 0.223946 0.224191 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 C C C C C C C C C C C C C C C C C C C -0.022722 -0.037465 -0.034168 -0.005157 -0.002422 0.490364 0.312651 0.042689 0.186102 -0.490894 0.205338 -0.115534 -0.072288 -0.003981 -0.014261 -0.185871 -0.161230 -0.045153 -0.045998 0.00000 3.08914665e-02 -3.06006926e-01 1.35369448e-02 2.47760733e+02 1.22333545e+00 2.46932859e+02 3.24145647e-01 1.42802334e+00 1.22616804e+02 -21.8853 -8.6682 -0.0005 -0.0004 0.0008 2.3879 7.2834 23.9338 54.0443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.6179 23.7434 53.9736 78.3473 83.5466 109.6450 142.8854 200.9596 210.5906 220.2782 251.9673 272.3098 307.8298 367.8128 386.7541 428.8250 444.5758 462.6131 485.7654 496.6616 524.2355 575.6941 610.3279 616.8646 623.5654 651.8179 667.3085 705.6451 757.5298 762.9533 791.1461 807.4045 808.3099 827.7259 857.6780 871.6290 874.8648 890.1610 893.8117 900.3125 920.7072 953.0056 959.9267 962.4662 966.1384 974.8838 981.1336 985.9486 1038.4200 1043.1133 1068.4941 1079.0930 1083.1411 1100.5539 1106.1328 1133.2358 1158.6983 1165.9360 1173.6321 1177.2113 1181.7802 1203.1158 1220.1239 1226.2382 1248.7251 1251.6407 1263.6997 1266.1953 1266.7604 1287.8890 1297.0090 1298.7603 1301.3157 1308.4022 1333.9480 1342.1695 1345.7235 1355.1643 1379.6276 1390.3850 1414.9542 1430.6062 1448.2929 1457.2653 1463.4494 1465.0819 1470.5330 1471.6828 1472.3680 1475.8056 1490.5890 1521.6786 1585.6924 1605.2262 1622.5547 2950.9817 2952.5275 2975.8383 2978.7568 2988.8614 2992.1712 2994.8633 3007.9394 3010.6604 3014.4291 3014.7462 3038.4593 3039.3575 3046.8958 3057.8455 3061.9936 3079.9223 3102.0904 3123.7018 3139.0368 3155.1450 3165.8651 2.0625 2.0535 3.0004 3.0666 3.2626 2.9856 2.6802 3.0529 3.5040 3.5799 3.0842 4.3581 1.8363 3.0636 4.2028 3.1308 3.1260 4.1161 2.4501 3.1680 3.7408 3.7930 2.8638 3.0885 3.4298 3.3621 4.4289 3.3972 1.3720 1.4269 2.3825 3.4008 1.5712 1.4621 3.0476 2.2551 2.3456 1.9191 2.4870 2.1398 1.5070 1.4616 1.6646 1.6011 1.4589 2.2898 3.3014 1.3444 3.9647 2.1300 2.4094 3.8775 1.8838 1.6806 2.3813 1.1539 1.3328 1.4692 1.4920 1.3247 1.3309 1.5430 1.1945 1.6680 1.2939 1.8512 1.6898 1.2696 1.3377 1.2860 1.2187 1.4104 1.4413 1.6129 1.4241 1.4716 1.5730 1.6219 4.5053 2.4682 3.6212 3.1329 1.4768 1.1555 1.0809 1.4506 1.0903 1.0994 1.0990 1.1153 1.1050 3.5262 7.5241 5.7737 6.2549 1.0641 1.0643 1.0647 1.0626 1.0586 1.0627 1.0634 1.0717 1.0928 1.0936 1.0744 1.0983 1.1005 1.1041 1.1012 1.1040 1.1044 1.0897 1.0847 1.0885 1.0935 1.0991 0.0005 0.0007 0.0051 0.0111 0.0134 0.0211 0.0322 0.0726 0.0916 0.1023 0.1154 0.1904 0.1025 0.2442 0.3704 0.3392 0.3640 0.5190 0.3406 0.4604 0.6057 0.7407 0.6285 0.6924 0.7857 0.8416 1.1620 0.9967 0.4639 0.4894 0.8786 1.3062 0.6048 0.5902 1.3209 1.0095 1.0578 0.8959 1.1706 1.0219 0.7527 0.7821 0.9037 0.8739 0.8023 1.2822 1.8724 0.7700 2.5189 1.3655 1.6207 2.6602 1.3021 1.1993 1.7166 0.8731 1.0543 1.1767 1.2108 1.0817 1.0952 1.3159 1.0477 1.4777 1.1887 1.7087 1.5899 1.1993 1.2647 1.2568 1.2079 1.4016 1.4380 1.6268 1.4930 1.5619 1.6784 1.7549 5.0524 2.8112 4.2715 3.7778 1.8250 1.4458 1.3639 1.8346 1.3891 1.4029 1.4037 1.4312 1.4466 4.8107 11.1467 8.7656 9.7021 5.4598 5.4665 5.5553 5.5550 5.5716 5.6056 5.6198 5.7132 5.8360 5.8548 5.7535 5.9743 5.9896 6.0392 6.0668 6.0983 6.1726 6.1781 6.2358 6.3193 6.4135 6.4904 0.0535 0.0123 0.1304 0.2103 0.1023 0.5644 0.5894 0.3648 2.5750 0.2439 0.8412 0.6846 0.5296 2.6074 1.5568 0.6230 4.1806 0.9731 0.9887 0.7380 0.5281 1.7310 0.7622 3.1030 6.4509 0.6358 0.8312 1.8424 7.2615 70.1768 8.2206 2.2163 0.1153 6.8461 3.5034 0.7022 0.5568 3.9249 6.6004 8.4042 9.9587 0.2511 3.7437 0.3060 0.0319 3.4890 0.9726 0.0494 7.3193 7.0634 0.2394 0.0628 0.2969 0.5313 0.5248 2.0332 8.4969 0.9894 1.1145 0.8464 0.2931 0.2379 1.2960 0.6479 5.9139 3.0065 0.3126 0.5051 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